explsolv_bc6f5

Title:	explsolv_bc6f5
Browse item:	https://iochem.udg.edu:443/browse/handle/100/5303
Program:	Orca 5.0.4 - RELEASE
Author:	Martins, Frederico
Formula:	C25H8BF15
Calculation type:	Geometry optimization
Method:	DFT ( BP86 )

JOB |

Atomic coordinates [Å]

49
explsolv_bc6f5
B	1.624561	-2.141687	0.526375
C	2.844488	-1.418985	1.187589
C	3.985122	-2.111464	1.617176
C	2.856539	-0.032221	1.403404
C	5.068613	-1.487209	2.226871
C	3.930330	0.632430	1.990242
C	5.040980	-0.102734	2.409593
F	4.049493	-3.451270	1.477767
F	1.816103	0.727707	1.001713
F	6.132910	-2.194413	2.638428
F	3.911390	1.964287	2.156969
F	6.075720	0.517221	2.986279
C	0.184117	-1.701542	0.954489
C	-0.846727	-1.494064	0.026011
C	-0.145082	-1.460065	2.296515
C	-2.119429	-1.065765	0.391859
C	-1.412409	-1.052641	2.703973
C	-2.403988	-0.849375	1.742094
F	-0.617744	-1.672217	-1.292195
F	0.774545	-1.656909	3.265358
F	-3.071839	-0.859899	-0.531414
F	-1.691290	-0.853375	4.001949
F	-3.624529	-0.448441	2.113381
C	1.817611	-3.240009	-0.559626
C	2.879273	-3.206281	-1.482386
C	0.894851	-4.286351	-0.742139
C	2.996432	-4.107139	-2.535135
C	0.985410	-5.209145	-1.777358
C	2.037074	-5.108444	-2.689123
F	3.821655	-2.244767	-1.405360
F	-0.127523	-4.448823	0.121879
F	4.015478	-4.024241	-3.404586
F	0.074666	-6.183789	-1.915872
F	2.123003	-5.964544	-3.709671
H	1.992753	-9.005361	-1.345832
C	4.097885	-8.697222	-3.063005
H	3.169735	-9.031853	-3.546099
H	4.698990	-9.596130	-2.850104
H	4.662917	-8.087387	-3.780910
C	3.811394	-7.930866	-1.797854
C	4.674044	-6.915188	-1.358650
C	4.420655	-6.215324	-0.176358
C	3.293785	-6.519708	0.591941
C	2.425726	-7.529486	0.167035
C	2.682950	-8.225271	-1.016664
H	5.553318	-6.664785	-1.956735
H	5.104128	-5.427930	0.142888
H	3.091540	-5.971401	1.512312
H	1.538959	-7.770989	0.755691

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	C13	1.565851
B1	C2	1.564520
B1	C24	1.556592
C2	C4	1.403508
C2	C3	1.401827
C3	C5	1.391178
C3	F8	1.348577
C4	C6	1.392540
C4	F9	1.349575
C5	C7	1.396754
C5	F10	1.342477
C6	C7	1.396376
C6	F11	1.342386
C7	F12	1.337011
C13	C14	1.402768
C13	C15	1.402753
C14	C16	1.391781
C14	F19	1.349755
C15	C17	1.392169
C15	F20	1.350229
C16	C18	1.396758
C16	F21	1.342348
C17	C18	1.396337
C17	F22	1.342469
C18	F23	1.337282
C24	C25	1.407036
C24	C26	1.406993
C25	C27	1.390522
C25	F30	1.348527
C26	C28	1.389758
C26	F31	1.348396
C27	C29	1.395239
C27	F32	1.342115
C28	C29	1.395512
C28	F33	1.341108
C29	F34	1.334844
H35	C45	1.092366
C36	C40	1.506647
C36	H38	1.102130
C36	H37	1.098554
C36	H39	1.098430
C40	C45	1.403680
C40	C41	1.403092
C41	C42	1.397079
C41	H46	1.092488
C42	C43	1.397415
C42	H47	1.090432
C43	C44	1.397756
C43	H48	1.090241
C44	C45	1.396934
C44	H49	1.091419

Solvation input


CPCM Dielectric	-0.00824592Eh
Parameters:
Epsilon	2.4000
Refrac	1.4970
Epsilon function type	CPCM
Radii (Å):
B	2.3040
C	2.0400
F	1.7640
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-2480.78339420	Eh
Nuclear Repulsion	5139.52708223	Eh
Electronic Energy	-7620.31047643	Eh
One Electron Energy	-13660.78590700	Eh
Two Electron Energy	6040.47543057	Eh
Potential Energy	-4951.40351416	Eh
Kinetic Energy	2470.62011995	Eh
Virial Ratio	2.00411365

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.37495	-18.23305	0.14191
y	-48.22743	47.82707	-0.40036
z	-15.75651	15.44873	-0.30778
μ [Debye]			1.33329

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2480.7833942	Eh
Final Single Point Energy	-2481.01997999
CPCM Dielectric	-0.00824592	Eh
Nuclear Repulsion	5139.52708223	Eh

Report data

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