/adducts frq_optTS_boh3_mo_-1

JOB |

Atomic coordinates [Å]

91
/adducts frq_optTS_boh3_mo_-1_1
Mo	-0.733501	1.968993	-0.072948
H	1.092301	3.523497	-4.111238
Cl	-1.498962	4.450858	-0.407888
P	0.906686	2.508422	-1.873492
P	0.930592	2.556432	1.649244
P	-2.522793	1.902972	1.649120
P	-2.304945	1.156467	-1.789168
N	-0.244455	0.222741	0.171245
N	-0.011416	-0.942868	0.404928
H	-0.408668	2.562438	-3.953307
H	-0.303035	4.167651	-3.185997
H	3.933740	2.493298	-2.025195
H	5.623356	4.242905	-1.635944
C	1.871853	1.089921	-2.521367
C	0.262115	3.261656	-3.440337
C	2.235085	3.772308	-1.599092
C	3.602826	3.494053	-1.747480
C	4.564518	4.484593	-1.523743
C	4.174467	5.775384	-1.157882
C	2.813477	6.067007	-1.018161
C	1.855175	5.075051	-1.234252
C	2.694879	2.096959	1.335423
C	1.130233	4.310245	2.175871
C	0.769948	1.683978	3.267690
C	0.422333	2.327233	4.465138
C	0.256253	1.601088	5.649096
C	0.449598	0.217453	5.659414
C	0.816065	-0.433242	4.475639
C	0.972051	0.291349	3.293645
C	-2.561971	3.310339	2.848939
C	-2.526550	0.462109	2.786411
C	-4.302064	2.004851	1.154092
C	-4.696464	3.089652	0.353467
C	-6.031181	3.256399	-0.016904
C	-6.998137	2.338082	0.405795
C	-6.614313	1.254128	1.197778
C	-5.277546	1.089967	1.570842
C	-3.240240	2.348408	-2.840808
C	-1.600839	0.034466	-3.087051
C	-3.641934	-0.005326	-1.256164
C	-4.971429	0.085034	-1.688785
C	-5.915767	-0.867039	-1.294962
C	-5.543606	-1.930508	-0.469936
C	-4.218154	-2.030064	-0.034344
C	-3.277071	-1.074835	-0.421188
H	4.924809	6.548548	-0.983549
H	2.495790	7.071815	-0.732235
H	0.794676	5.299050	-1.097445
H	3.299045	2.215043	2.246161
H	2.734350	1.054032	0.992487
H	3.100424	2.736390	0.544146
H	0.166335	4.723269	2.498163
H	1.871480	4.416011	2.980654
H	1.462709	4.878303	1.297916
H	0.282577	3.408788	4.486873
H	-0.019487	2.122789	6.567782
H	0.320333	-0.349568	6.582906
H	0.971267	-1.513913	4.468508
H	1.220086	-0.238589	2.373768
H	-3.436956	3.237533	3.510285
H	-1.648752	3.304631	3.454194
H	-2.604107	4.247265	2.279600
H	-3.303901	0.554914	3.556709
H	-2.683291	-0.460189	2.213585
H	-1.544152	0.402722	3.267333
H	-3.938112	3.801493	0.018099
H	-6.317815	4.105995	-0.640309
H	-8.042351	2.463555	0.113612
H	-7.357314	0.523246	1.522606
H	-5.002975	0.228929	2.178764
H	-2.531228	3.067766	-3.266200
H	-3.776821	1.844878	-3.657084
H	-3.953557	2.903538	-2.219708
H	-0.914569	0.587538	-3.740283
H	-1.036078	-0.770723	-2.596541
H	-2.406267	-0.396320	-3.698909
H	-5.289649	0.909410	-2.326204
H	-6.950496	-0.770067	-1.629550
H	-6.282352	-2.672923	-0.162305
H	-3.914272	-2.855299	0.613220
H	-2.244690	-1.163451	-0.074755
H	2.446172	0.630440	-1.706521
H	1.166741	0.328184	-2.870732
H	2.535440	1.382993	-3.347115
B	1.166472	-1.855272	-0.165158
O	2.486269	-1.200518	-0.081664
O	1.214233	-3.068266	0.682045
O	0.809579	-2.107154	-1.574311
H	1.533701	-2.614610	-1.980107
H	0.304312	-3.366641	0.847577
H	2.846216	-1.360857	0.806746

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
Mo1	Cl3	2.618734
Mo1	P4	2.494625
Mo1	P6	2.484239
Mo1	P5	2.465813
Mo1	P7	2.464761
Mo1	N8	1.829807
H2	C15	1.099035
P4	C15	1.854140
P4	C16	1.854008
P4	C14	1.833967
P5	C22	1.849948
P5	C24	1.845630
P5	C23	1.842024
P6	C30	1.849806
P6	C32	1.849659
P6	C31	1.835628
P7	C39	1.854495
P7	C40	1.849702
P7	C38	1.844301
N8	N9	1.211429
N9	B85	1.595274
H10	C15	1.096355
H11	C15	1.097684
H12	C17	1.090018
H13	C18	1.091852
C14	H84	1.099135
C14	H82	1.097697
C14	H83	1.095209
C16	C21	1.405197
C16	C17	1.403624
C17	C18	1.398599
C18	C19	1.397188
C19	C20	1.398878
C19	H46	1.091415
C20	C21	1.396071
C20	H47	1.091933
C21	H48	1.092497
C22	H49	1.099274
C22	H50	1.098572
C22	H51	1.095198
C23	H53	1.099231
C23	H54	1.097285
C23	H52	1.097069
C24	C29	1.407457
C24	C25	1.403031
C25	C26	1.398794
C25	H55	1.090764
C26	C27	1.397117
C26	H56	1.091874
C27	C28	1.399652
C27	H57	1.091357
C28	C29	1.395161
C28	H58	1.091782
C29	H59	1.090197
C30	H60	1.099217
C30	H62	1.097157
C30	H61	1.095598
C31	H63	1.098292
C31	H64	1.096964
C31	H65	1.095408
C32	C33	1.404758
C32	C37	1.400806
C33	C34	1.395152
C33	H66	1.092834
C34	C35	1.398923
C34	H67	1.092065
C35	C36	1.396250
C35	H68	1.091557
C36	C37	1.397523
C36	H69	1.091674
C37	H70	1.089195
C38	H72	1.098985
C38	H73	1.096702
C38	H71	1.095962
C39	H76	1.099391
C39	H75	1.099038
C39	H74	1.097072
C40	C45	1.405048
C40	C41	1.401029
C41	C42	1.397610
C41	H77	1.089570
C42	C43	1.396473
C42	H78	1.091795
C43	C44	1.398740
C43	H79	1.091587
C44	C45	1.395617
C44	H80	1.092106
C45	H81	1.092556
B85	O87	1.480334
B85	O86	1.475648
B85	O88	1.475307
O86	H91	0.971876
O87	H90	0.971795
O88	H89	0.972900

Solvation input


CPCM Dielectric	-0.08654965Eh
Parameters:
Epsilon	9.0800
Refrac	1.4240
Epsilon function type	CPCM
Radii (Å):
Mo	2.4000
H	1.3200
Cl	2.1000
P	2.1600
N	1.8600
C	2.0400
B	2.3040
O	1.8240

Total SCF energy

	Value	Units
Total Energy	-3502.99572697	Eh
Nuclear Repulsion	7733.18507904	Eh
Electronic Energy	-11236.18080601	Eh
One Electron Energy	-20288.33383171	Eh
Two Electron Energy	9052.15302570	Eh
Potential Energy	-6949.54086457	Eh
Kinetic Energy	3446.54513761	Eh
Virial Ratio	2.01637889

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-10.12293	8.11502	-2.00791
y	-24.19926	26.74824	2.54898
z	17.91212	-17.05686	0.85525
μ [Debye]			8.52941

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3502.99572697	Eh
CPCM Dielectric	-0.08654965	Eh
Nuclear Repulsion	7733.18507904	Eh
Zero point vibrational energy	0.70926516	Eh

JOB |

Atomic coordinates [Å]

91
/adducts frq_optTS_boh3_mo_-1_1
Mo	-0.733501	1.968993	-0.072948
H	1.092301	3.523497	-4.111238
Cl	-1.498962	4.450858	-0.407888
P	0.906686	2.508422	-1.873492
P	0.930592	2.556432	1.649244
P	-2.522793	1.902972	1.649120
P	-2.304945	1.156467	-1.789168
N	-0.244455	0.222741	0.171245
N	-0.011416	-0.942868	0.404928
H	-0.408668	2.562438	-3.953307
H	-0.303035	4.167651	-3.185997
H	3.933740	2.493298	-2.025195
H	5.623356	4.242905	-1.635944
C	1.871853	1.089921	-2.521367
C	0.262115	3.261656	-3.440337
C	2.235085	3.772308	-1.599092
C	3.602826	3.494053	-1.747480
C	4.564518	4.484593	-1.523743
C	4.174467	5.775384	-1.157882
C	2.813477	6.067007	-1.018161
C	1.855175	5.075051	-1.234252
C	2.694879	2.096959	1.335423
C	1.130233	4.310245	2.175871
C	0.769948	1.683978	3.267690
C	0.422333	2.327233	4.465138
C	0.256253	1.601088	5.649096
C	0.449598	0.217453	5.659414
C	0.816065	-0.433242	4.475639
C	0.972051	0.291349	3.293645
C	-2.561971	3.310339	2.848939
C	-2.526550	0.462109	2.786411
C	-4.302064	2.004851	1.154092
C	-4.696464	3.089652	0.353467
C	-6.031181	3.256399	-0.016904
C	-6.998137	2.338082	0.405795
C	-6.614313	1.254128	1.197778
C	-5.277546	1.089967	1.570842
C	-3.240240	2.348408	-2.840808
C	-1.600839	0.034466	-3.087051
C	-3.641934	-0.005326	-1.256164
C	-4.971429	0.085034	-1.688785
C	-5.915767	-0.867039	-1.294962
C	-5.543606	-1.930508	-0.469936
C	-4.218154	-2.030064	-0.034344
C	-3.277071	-1.074835	-0.421188
H	4.924809	6.548548	-0.983549
H	2.495790	7.071815	-0.732235
H	0.794676	5.299050	-1.097445
H	3.299045	2.215043	2.246161
H	2.734350	1.054032	0.992487
H	3.100424	2.736390	0.544146
H	0.166335	4.723269	2.498163
H	1.871480	4.416011	2.980654
H	1.462709	4.878303	1.297916
H	0.282577	3.408788	4.486873
H	-0.019487	2.122789	6.567782
H	0.320333	-0.349568	6.582906
H	0.971267	-1.513913	4.468508
H	1.220086	-0.238589	2.373768
H	-3.436956	3.237533	3.510285
H	-1.648752	3.304631	3.454194
H	-2.604107	4.247265	2.279600
H	-3.303901	0.554914	3.556709
H	-2.683291	-0.460189	2.213585
H	-1.544152	0.402722	3.267333
H	-3.938112	3.801493	0.018099
H	-6.317815	4.105995	-0.640309
H	-8.042351	2.463555	0.113612
H	-7.357314	0.523246	1.522606
H	-5.002975	0.228929	2.178764
H	-2.531228	3.067766	-3.266200
H	-3.776821	1.844878	-3.657084
H	-3.953557	2.903538	-2.219708
H	-0.914569	0.587538	-3.740283
H	-1.036078	-0.770723	-2.596541
H	-2.406267	-0.396320	-3.698909
H	-5.289649	0.909410	-2.326204
H	-6.950496	-0.770067	-1.629550
H	-6.282352	-2.672923	-0.162305
H	-3.914272	-2.855299	0.613220
H	-2.244690	-1.163451	-0.074755
H	2.446172	0.630440	-1.706521
H	1.166741	0.328184	-2.870732
H	2.535440	1.382993	-3.347115
B	1.166472	-1.855272	-0.165158
O	2.486269	-1.200518	-0.081664
O	1.214233	-3.068266	0.682045
O	0.809579	-2.107154	-1.574311
H	1.533701	-2.614610	-1.980107
H	0.304312	-3.366641	0.847577
H	2.846216	-1.360857	0.806746

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
Mo1	Cl3	2.618734
Mo1	P4	2.494625
Mo1	P6	2.484239
Mo1	P5	2.465813
Mo1	P7	2.464761
Mo1	N8	1.829807
H2	C15	1.099035
P4	C15	1.854140
P4	C16	1.854008
P4	C14	1.833967
P5	C22	1.849948
P5	C24	1.845630
P5	C23	1.842024
P6	C30	1.849806
P6	C32	1.849659
P6	C31	1.835628
P7	C39	1.854495
P7	C40	1.849702
P7	C38	1.844301
N8	N9	1.211429
N9	B85	1.595274
H10	C15	1.096355
H11	C15	1.097684
H12	C17	1.090018
H13	C18	1.091852
C14	H84	1.099135
C14	H82	1.097697
C14	H83	1.095209
C16	C21	1.405197
C16	C17	1.403624
C17	C18	1.398599
C18	C19	1.397188
C19	C20	1.398878
C19	H46	1.091415
C20	C21	1.396071
C20	H47	1.091933
C21	H48	1.092497
C22	H49	1.099274
C22	H50	1.098572
C22	H51	1.095198
C23	H53	1.099231
C23	H54	1.097285
C23	H52	1.097069
C24	C29	1.407457
C24	C25	1.403031
C25	C26	1.398794
C25	H55	1.090764
C26	C27	1.397117
C26	H56	1.091874
C27	C28	1.399652
C27	H57	1.091357
C28	C29	1.395161
C28	H58	1.091782
C29	H59	1.090197
C30	H60	1.099217
C30	H62	1.097157
C30	H61	1.095598
C31	H63	1.098292
C31	H64	1.096964
C31	H65	1.095408
C32	C33	1.404758
C32	C37	1.400806
C33	C34	1.395152
C33	H66	1.092834
C34	C35	1.398923
C34	H67	1.092065
C35	C36	1.396250
C35	H68	1.091557
C36	C37	1.397523
C36	H69	1.091674
C37	H70	1.089195
C38	H72	1.098985
C38	H73	1.096702
C38	H71	1.095962
C39	H76	1.099391
C39	H75	1.099038
C39	H74	1.097072
C40	C45	1.405048
C40	C41	1.401029
C41	C42	1.397610
C41	H77	1.089570
C42	C43	1.396473
C42	H78	1.091795
C43	C44	1.398740
C43	H79	1.091587
C44	C45	1.395617
C44	H80	1.092106
C45	H81	1.092556
B85	O87	1.480334
B85	O86	1.475648
B85	O88	1.475307
O86	H91	0.971876
O87	H90	0.971795
O88	H89	0.972900

Solvation input


CPCM Dielectric	-0.08654965Eh
Parameters:
Epsilon	9.0800
Refrac	1.4240
Epsilon function type	CPCM
Radii (Å):
Mo	2.4000
H	1.3200
Cl	2.1000
P	2.1600
N	1.8600
C	2.0400
B	2.3040
O	1.8240

Total SCF energy

	Value	Units
Total Energy	-3502.99572682	Eh
Nuclear Repulsion	7733.18507904	Eh
Electronic Energy	-11236.18080587	Eh
One Electron Energy	-20288.33390342	Eh
Two Electron Energy	9052.15309756	Eh
Potential Energy	-6949.54087095	Eh
Kinetic Energy	3446.54514413	Eh
Virial Ratio	2.01637889

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-10.12293	8.11502	-2.00791
y	-24.19926	26.74823	2.54897
z	17.91212	-17.05686	0.85526
μ [Debye]			8.52938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3502.99572682	Eh
CPCM Dielectric	-0.08654965	Eh
Nuclear Repulsion	7733.18507904	Eh
Zero point vibrational energy	0.70929444	Eh

Report data

This HTML file

Title:	/adducts frq_optTS_boh3_mo_-1_1
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/4644
Program:	Orca 5.0.2 - RELEASE
Author:	Martins, Frederico
Formula:	C32H47BClMoN2O3P4
Calculation type:	Single point Minimum
Method:	DFT ( BP86 )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

IR spectrum / Vibrational frequencies

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

IR spectrum / Vibrational frequencies

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results