/n_7 Singly_charged_bidentate

Title:	/n_7 Singly_charged_bidentate
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/330812
Program:	Orca 6.0.0 - RELEASE
Author:	Lee, Arthur
Formula:	C7H19B12F12N2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97x-D3BJ )

JOB |

Atomic coordinates [Å]

52
/n_7 Singly_charged_bidentate
B	-3.339846	-0.203314	0.597020
B	-1.569910	0.034298	-1.686994
B	-1.041290	-1.387125	-0.717835
B	-2.134825	-1.533206	0.693281
B	-1.376790	1.482409	-0.661108
B	-1.941291	-0.069148	1.712317
B	-0.517734	-0.795799	0.896020
B	-0.201381	0.157528	-0.565548
B	-2.784292	-1.018119	-0.903535
B	-2.469098	1.351274	0.741775
F	-0.425416	-2.474231	-1.310064
F	0.526952	-1.392548	1.592794
F	-2.443875	-2.757531	1.243345
F	-3.620513	-1.828501	-1.639246
F	-1.368022	0.096725	-3.052405
F	1.118298	0.362561	-1.062694
F	-3.003746	2.479805	1.332407
F	-0.956675	2.724331	-1.174868
F	0.123702	1.837753	1.624074
F	-3.983608	1.404746	-1.588106
F	-4.624581	-0.358278	1.068942
F	-2.075232	-0.096107	3.084471
B	-0.742800	0.968217	0.919719
B	-2.991125	0.767513	-0.874606
C	2.876328	2.554648	0.497183
H	2.535835	1.906313	1.303218
H	3.237416	3.488944	0.930115
C	3.922884	1.853452	-0.350423
H	3.451102	0.994801	-0.828391
H	4.274097	2.514712	-1.150874
C	5.113034	1.382013	0.487561
H	4.748673	0.979797	1.438974
H	5.739834	2.243467	0.737803
C	5.943439	0.302583	-0.223083
H	6.997265	0.418874	0.046464
H	5.886273	0.458462	-1.306564
C	5.517119	-1.130274	0.115303
H	6.168322	-1.822280	-0.430897
H	5.713184	-1.307680	1.179738
C	4.060711	-1.490751	-0.177778
H	3.377781	-0.896588	0.437684
H	3.814663	-1.267736	-1.222615
C	3.782491	-2.974043	0.092873
H	4.085249	-3.204833	1.120767
H	4.431335	-3.576211	-0.555094
N	2.412035	-3.422364	-0.080649
H	1.788524	-2.947561	0.561311
H	2.063167	-3.214499	-1.007918
N	1.657250	2.851966	-0.311787
H	0.850009	3.043683	0.289407
H	1.778054	3.609739	-0.976131
H	1.394227	1.992626	-0.830170

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	B4	1.797207
B1	B9	1.795609
B1	B6	1.793835
B1	F21	1.377414
B1	B10	1.787708
B1	B24	1.797163
B2	F15	1.381667
B2	B3	1.799764
B2	B9	1.787768
B2	B8	1.773612
B2	B24	1.793720
B2	B5	1.785151
B3	B4	1.791203
B3	F11	1.382691
B3	B9	1.791286
B3	B7	1.796749
B3	B8	1.764820
B4	B6	1.794256
B4	F13	1.377336
B4	B7	1.788814
B4	B9	1.799151
B5	B8	1.773705
B5	F18	1.408125
B5	B24	1.778408
B5	B23	1.779143
B5	B10	1.782811
B6	B7	1.794680
B6	F22	1.378939
B6	B23	1.772207
B6	B10	1.799481
B7	F12	1.390314
B7	B8	1.773441
B7	B23	1.778474
B8	B23	1.776617
B8	F16	1.425042
B9	F14	1.377409
B9	B24	1.797804
B10	B23	1.777217
B10	F17	1.381404
B10	B24	1.796100
F19	B23	1.415286
F20	B24	1.378467
C25	N49	1.492977
C25	H27	1.091203
C25	H26	1.089021
C25	C28	1.518351
C28	C31	1.530009
C28	H30	1.096055
C28	H29	1.090098
C31	C34	1.536150
C31	H33	1.094350
C31	H32	1.095319
C34	H36	1.096128
C34	H35	1.093951
C34	C37	1.532753
C37	H39	1.096785
C37	C40	1.528713
C37	H38	1.096026
C40	C43	1.533236
C40	H42	1.096339
C40	H41	1.094631
C43	H44	1.096126
C43	N46	1.452326
C43	H45	1.097026
N46	H48	1.012297
N46	H47	1.013073
N49	H51	1.014971
N49	H50	1.024611
N49	H52	1.037481

Total SCF energy

	Value	Units
Total Energy	-1886.12622496821064	Eh
Nuclear Repulsion	3799.92324177847104	Eh
Electronic Energy	-5686.04947855527189	Eh
One Electron Energy	-10202.32026760211556	Eh
Two Electron Energy	4516.27078904684367	Eh
Potential Energy	-3765.12442622813842	Eh
Kinetic Energy	1878.99820125992778	Eh
Virial Ratio	2.00379352343366
Dispersion correction	-0.147473408	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1886.12622497	Eh
Final Single Point Energy	-1886.27378495
Nuclear Repulsion	3799.92324178	Eh
Zero point vibrational energy	0.3659564	Eh
Dispersion correction	-0.147473408	Eh


Total enthalpy	-1885.87366104	Eh
Final Gibbs free energy	-1885.96610679	Eh

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