/adducts frq_optTS_bcl3_mo_-1

JOB |

Atomic coordinates [Å]

88
/adducts frq_optTS_bcl3_mo_-1_1
Mo	-0.721638	1.982539	-0.068273
H	1.064341	3.509483	-4.125790
Cl	-1.489444	4.422719	-0.438900
P	0.907743	2.471422	-1.904669
P	0.901798	2.708001	1.686587
P	-2.528345	1.928300	1.649320
P	-2.324117	1.181838	-1.793153
N	-0.261393	0.270871	0.252369
N	-0.089792	-0.904266	0.591581
H	-0.487601	2.641389	-3.926941
H	-0.251626	4.218863	-3.133347
H	3.920896	2.313418	-2.134480
H	5.700147	3.956707	-1.674021
C	1.780187	1.012634	-2.589707
C	0.245069	3.286001	-3.428570
C	2.295677	3.655753	-1.626351
C	3.644337	3.315053	-1.806220
C	4.655376	4.243815	-1.540449
C	4.332368	5.530049	-1.100859
C	2.988918	5.884469	-0.935593
C	1.980695	4.955373	-1.195116
C	2.718714	2.468675	1.438791
C	0.887693	4.467884	2.223038
C	0.771700	1.795425	3.280929
C	0.348104	2.386921	4.480303
C	0.209596	1.625122	5.644827
C	0.507299	0.260065	5.632207
C	0.961358	-0.333603	4.449428
C	1.093515	0.426382	3.286971
C	-2.607159	3.328589	2.850914
C	-2.483719	0.472494	2.760825
C	-4.303221	1.993756	1.146887
C	-4.729028	3.092787	0.383086
C	-6.069570	3.233410	0.022325
C	-7.008473	2.276591	0.421521
C	-6.592257	1.179316	1.178360
C	-5.250132	1.039434	1.539778
C	-3.272688	2.427141	-2.760145
C	-1.664316	0.117041	-3.157540
C	-3.639604	-0.002077	-1.268460
C	-4.966735	0.075778	-1.710334
C	-5.896623	-0.899571	-1.341489
C	-5.511545	-1.971448	-0.533053
C	-4.188077	-2.057766	-0.089666
C	-3.260422	-1.080312	-0.452603
H	5.122060	6.252958	-0.889321
H	2.725711	6.887900	-0.595338
H	0.933564	5.225984	-1.039856
H	3.250322	2.621747	2.388189
H	2.906544	1.450958	1.073207
H	3.086436	3.181862	0.694892
H	-0.113923	4.767318	2.551707
H	1.615388	4.645086	3.027271
H	1.153956	5.078727	1.352124
H	0.129710	3.454544	4.520907
H	-0.127799	2.104541	6.565798
H	0.395640	-0.335497	6.539863
H	1.207997	-1.396722	4.426395
H	1.434145	-0.057871	2.372739
H	-3.500196	3.240052	3.484921
H	-1.714567	3.326485	3.484563
H	-2.645416	4.270018	2.288841
H	-3.244067	0.544064	3.549595
H	-2.640021	-0.441718	2.175340
H	-1.487163	0.416814	3.212837
H	-3.993154	3.835952	0.067225
H	-6.382629	4.093445	-0.573180
H	-8.057159	2.383124	0.138332
H	-7.313976	0.419878	1.484470
H	-4.946465	0.167559	2.117317
H	-2.575149	3.183903	-3.136000
H	-3.799981	1.965315	-3.606075
H	-3.994575	2.927178	-2.104508
H	-0.963715	0.674723	-3.790263
H	-1.133474	-0.737881	-2.717559
H	-2.493748	-0.249016	-3.778780
H	-5.293143	0.906321	-2.335574
H	-6.930126	-0.815041	-1.682801
H	-6.239631	-2.731914	-0.245030
H	-3.873686	-2.889489	0.543972
H	-2.230526	-1.160722	-0.098575
H	2.396717	0.555576	-1.805224
H	1.035396	0.267607	-2.887522
H	2.402238	1.276678	-3.456246
B	0.919183	-1.874158	0.167202
Cl	2.718155	-1.184272	0.233705
Cl	0.843899	-3.382557	1.311562
Cl	0.637341	-2.502224	-1.635333

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	2.584834
Mo1	P4	2.503246
Mo1	P5	2.498274
Mo1	P6	2.493443
Mo1	P7	2.486820
Mo1	N8	1.801234
H2	C15	1.098757
P4	C15	1.850662
P4	C16	1.845660
P4	C14	1.832621
P5	C22	1.849287
P5	C24	1.841642
P5	C23	1.839882
P6	C30	1.846848
P6	C32	1.845781
P6	C31	1.832159
P7	C39	1.852210
P7	C40	1.845932
P7	C38	1.840011
N8	N9	1.235095
N9	B85	1.462470
H10	C15	1.095766
H11	C15	1.097312
H12	C17	1.089730
H13	C18	1.091705
C14	H84	1.098889
C14	H82	1.097463
C14	H83	1.094748
C16	C21	1.405059
C16	C17	1.402609
C17	C18	1.398368
C18	C19	1.397130
C19	C20	1.399208
C19	H46	1.091311
C20	C21	1.395380
C20	H47	1.091753
C21	H48	1.092620
C22	H49	1.098815
C22	H50	1.097579
C22	H51	1.094185
C23	H53	1.098968
C23	H54	1.096593
C23	H52	1.095864
C24	C29	1.406371
C24	C25	1.402783
C25	C26	1.398441
C25	H55	1.090488
C26	C27	1.397200
C26	H56	1.091726
C27	C28	1.399135
C27	H57	1.091330
C28	C29	1.395116
C28	H58	1.091597
C29	H59	1.089197
C30	H60	1.098781
C30	H62	1.097123
C30	H61	1.094640
C31	H63	1.097911
C31	H64	1.096817
C31	H65	1.095691
C32	C33	1.404483
C32	C37	1.400619
C33	C34	1.395341
C33	H66	1.092508
C34	C35	1.398713
C34	H67	1.091921
C35	C36	1.396443
C35	H68	1.091461
C36	C37	1.396957
C36	H69	1.091480
C37	H70	1.089005
C38	H72	1.098599
C38	H73	1.095910
C38	H71	1.095681
C39	H76	1.099042
C39	H75	1.098302
C39	H74	1.096444
C40	C45	1.404276
C40	C41	1.400925
C41	C42	1.397156
C41	H77	1.089619
C42	C43	1.396701
C42	H78	1.091681
C43	C44	1.398431
C43	H79	1.091501
C44	C45	1.395594
C44	H80	1.091834
C45	H81	1.092011
B85	Cl88	1.929517
B85	Cl86	1.927866
B85	Cl87	1.894860

Solvation input


CPCM Dielectric	-0.08497996Eh
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

Total SCF energy

	Value	Units
Total Energy	-4656.20348896	Eh
Nuclear Repulsion	8536.29729372	Eh
Electronic Energy	-13192.50078268	Eh
One Electron Energy	-23489.15009059	Eh
Two Electron Energy	10296.64930791	Eh
Potential Energy	-9254.60810872	Eh
Kinetic Energy	4598.40461977	Eh
Virial Ratio	2.01256933

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-22.52032	19.60562	-2.91471
y	-5.38453	10.45469	5.07016
z	19.69158	-19.51245	0.17913
μ [Debye]			14.87204

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4656.20348896	Eh
CPCM Dielectric	-0.08497996	Eh
Nuclear Repulsion	8536.29729372	Eh
Zero point vibrational energy	0.6729498	Eh

JOB |

Atomic coordinates [Å]

88
/adducts frq_optTS_bcl3_mo_-1_1
Mo	-0.721638	1.982539	-0.068273
H	1.064341	3.509483	-4.125790
Cl	-1.489444	4.422719	-0.438900
P	0.907743	2.471422	-1.904669
P	0.901798	2.708001	1.686587
P	-2.528345	1.928300	1.649320
P	-2.324117	1.181838	-1.793153
N	-0.261393	0.270871	0.252369
N	-0.089792	-0.904266	0.591581
H	-0.487601	2.641389	-3.926941
H	-0.251626	4.218863	-3.133347
H	3.920896	2.313418	-2.134480
H	5.700147	3.956707	-1.674021
C	1.780187	1.012634	-2.589707
C	0.245069	3.286001	-3.428570
C	2.295677	3.655753	-1.626351
C	3.644337	3.315053	-1.806220
C	4.655376	4.243815	-1.540449
C	4.332368	5.530049	-1.100859
C	2.988918	5.884469	-0.935593
C	1.980695	4.955373	-1.195116
C	2.718714	2.468675	1.438791
C	0.887693	4.467884	2.223038
C	0.771700	1.795425	3.280929
C	0.348104	2.386921	4.480303
C	0.209596	1.625122	5.644827
C	0.507299	0.260065	5.632207
C	0.961358	-0.333603	4.449428
C	1.093515	0.426382	3.286971
C	-2.607159	3.328589	2.850914
C	-2.483719	0.472494	2.760825
C	-4.303221	1.993756	1.146887
C	-4.729028	3.092787	0.383086
C	-6.069570	3.233410	0.022325
C	-7.008473	2.276591	0.421521
C	-6.592257	1.179316	1.178360
C	-5.250132	1.039434	1.539778
C	-3.272688	2.427141	-2.760145
C	-1.664316	0.117041	-3.157540
C	-3.639604	-0.002077	-1.268460
C	-4.966735	0.075778	-1.710334
C	-5.896623	-0.899571	-1.341489
C	-5.511545	-1.971448	-0.533053
C	-4.188077	-2.057766	-0.089666
C	-3.260422	-1.080312	-0.452603
H	5.122060	6.252958	-0.889321
H	2.725711	6.887900	-0.595338
H	0.933564	5.225984	-1.039856
H	3.250322	2.621747	2.388189
H	2.906544	1.450958	1.073207
H	3.086436	3.181862	0.694892
H	-0.113923	4.767318	2.551707
H	1.615388	4.645086	3.027271
H	1.153956	5.078727	1.352124
H	0.129710	3.454544	4.520907
H	-0.127799	2.104541	6.565798
H	0.395640	-0.335497	6.539863
H	1.207997	-1.396722	4.426395
H	1.434145	-0.057871	2.372739
H	-3.500196	3.240052	3.484921
H	-1.714567	3.326485	3.484563
H	-2.645416	4.270018	2.288841
H	-3.244067	0.544064	3.549595
H	-2.640021	-0.441718	2.175340
H	-1.487163	0.416814	3.212837
H	-3.993154	3.835952	0.067225
H	-6.382629	4.093445	-0.573180
H	-8.057159	2.383124	0.138332
H	-7.313976	0.419878	1.484470
H	-4.946465	0.167559	2.117317
H	-2.575149	3.183903	-3.136000
H	-3.799981	1.965315	-3.606075
H	-3.994575	2.927178	-2.104508
H	-0.963715	0.674723	-3.790263
H	-1.133474	-0.737881	-2.717559
H	-2.493748	-0.249016	-3.778780
H	-5.293143	0.906321	-2.335574
H	-6.930126	-0.815041	-1.682801
H	-6.239631	-2.731914	-0.245030
H	-3.873686	-2.889489	0.543972
H	-2.230526	-1.160722	-0.098575
H	2.396717	0.555576	-1.805224
H	1.035396	0.267607	-2.887522
H	2.402238	1.276678	-3.456246
B	0.919183	-1.874158	0.167202
Cl	2.718155	-1.184272	0.233705
Cl	0.843899	-3.382557	1.311562
Cl	0.637341	-2.502224	-1.635333

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	2.584834
Mo1	P4	2.503246
Mo1	P5	2.498274
Mo1	P6	2.493443
Mo1	P7	2.486820
Mo1	N8	1.801234
H2	C15	1.098757
P4	C15	1.850662
P4	C16	1.845660
P4	C14	1.832621
P5	C22	1.849287
P5	C24	1.841642
P5	C23	1.839882
P6	C30	1.846848
P6	C32	1.845781
P6	C31	1.832159
P7	C39	1.852210
P7	C40	1.845932
P7	C38	1.840011
N8	N9	1.235095
N9	B85	1.462470
H10	C15	1.095766
H11	C15	1.097312
H12	C17	1.089730
H13	C18	1.091705
C14	H84	1.098889
C14	H82	1.097463
C14	H83	1.094748
C16	C21	1.405059
C16	C17	1.402609
C17	C18	1.398368
C18	C19	1.397130
C19	C20	1.399208
C19	H46	1.091311
C20	C21	1.395380
C20	H47	1.091753
C21	H48	1.092620
C22	H49	1.098815
C22	H50	1.097579
C22	H51	1.094185
C23	H53	1.098968
C23	H54	1.096593
C23	H52	1.095864
C24	C29	1.406371
C24	C25	1.402783
C25	C26	1.398441
C25	H55	1.090488
C26	C27	1.397200
C26	H56	1.091726
C27	C28	1.399135
C27	H57	1.091330
C28	C29	1.395116
C28	H58	1.091597
C29	H59	1.089197
C30	H60	1.098781
C30	H62	1.097123
C30	H61	1.094640
C31	H63	1.097911
C31	H64	1.096817
C31	H65	1.095691
C32	C33	1.404483
C32	C37	1.400619
C33	C34	1.395341
C33	H66	1.092508
C34	C35	1.398713
C34	H67	1.091921
C35	C36	1.396443
C35	H68	1.091461
C36	C37	1.396957
C36	H69	1.091480
C37	H70	1.089005
C38	H72	1.098599
C38	H73	1.095910
C38	H71	1.095681
C39	H76	1.099042
C39	H75	1.098302
C39	H74	1.096444
C40	C45	1.404276
C40	C41	1.400925
C41	C42	1.397156
C41	H77	1.089619
C42	C43	1.396701
C42	H78	1.091681
C43	C44	1.398431
C43	H79	1.091501
C44	C45	1.395594
C44	H80	1.091834
C45	H81	1.092011
B85	Cl88	1.929517
B85	Cl86	1.927866
B85	Cl87	1.894860

Solvation input


CPCM Dielectric	-0.08497988Eh
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

Total SCF energy

	Value	Units
Total Energy	-4656.20349003	Eh
Nuclear Repulsion	8536.29729372	Eh
Electronic Energy	-13192.50078375	Eh
One Electron Energy	-23489.15017504	Eh
Two Electron Energy	10296.64939129	Eh
Potential Energy	-9254.60817276	Eh
Kinetic Energy	4598.40468273	Eh
Virial Ratio	2.01256932

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-22.52032	19.60562	-2.91470
y	-5.38453	10.45467	5.07014
z	19.69158	-19.51245	0.17913
μ [Debye]			14.87201

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4656.20349003	Eh
CPCM Dielectric	-0.08497988	Eh
Nuclear Repulsion	8536.29729372	Eh
Zero point vibrational energy	0.67294945	Eh

Report data

This HTML file

Title:	/adducts frq_optTS_bcl3_mo_-1_1
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/4647
Program:	Orca 5.0.2 - RELEASE
Author:	Martins, Frederico
Formula:	C32H44BCl4MoN2P4
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