/n_8 Singly_charged_bidentate

Title:	/n_8 Singly_charged_bidentate
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/330807
Program:	Orca 6.0.0 - RELEASE
Author:	Lee, Arthur
Formula:	C8H21B12F12N2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97x-D3BJ )

JOB |

Atomic coordinates [Å]

55
/n_8 Singly_charged_bidentate
B	-3.368592	0.020577	-0.471114
B	-1.437641	0.130850	1.693809
B	-1.107636	1.507755	0.595813
B	-2.302713	1.445324	-0.740998
B	-1.171323	-1.360183	0.767111
B	-2.033443	-0.065696	-1.660218
B	-0.632865	0.850715	-0.998693
B	-0.108865	0.035565	0.504235
B	-2.798293	0.998687	0.925968
B	-2.351924	-1.450223	-0.562110
F	-0.575786	2.697785	1.061316
F	0.281609	1.483932	-1.826070
F	-2.761627	2.590917	-1.352877
F	-3.662481	1.781979	1.658734
F	-1.164367	0.178138	3.046307
F	1.217187	-0.013300	0.926956
F	-2.779374	-2.685157	-1.029274
F	-0.666297	-2.530346	1.405180
F	0.181030	-1.725448	-1.676469
F	-3.697588	-1.477696	1.862430
F	-4.689515	0.016390	-0.863372
F	-2.239799	-0.172344	-3.020515
B	-0.687478	-0.915661	-0.885188
B	-2.832399	-0.792096	1.034928
C	2.567282	-3.675242	-0.142842
H	2.935052	-4.219221	-1.015075
H	2.881099	-4.207445	0.756642
C	3.034075	-2.230261	-0.148111
H	2.629283	-1.722082	0.726573
H	2.594722	-1.725590	-1.012463
C	4.551389	-2.076334	-0.205226
H	5.011512	-2.495988	0.697419
H	4.941823	-2.649172	-1.054459
C	4.947430	-0.603788	-0.359549
H	4.360049	-0.176034	-1.177847
H	5.995979	-0.536971	-0.666930
C	4.748450	0.236691	0.905769
H	5.556097	0.004775	1.608919
H	3.813371	-0.039006	1.400228
C	4.705952	1.742415	0.617489
H	4.935457	2.296113	1.534104
H	5.494269	2.000001	-0.102184
C	3.343869	2.199043	0.095617
H	3.040195	1.598171	-0.767870
H	2.587372	2.012425	0.861606
C	3.297575	3.675022	-0.295040
H	4.016276	3.864572	-1.101540
H	3.624745	4.286681	0.553858
N	1.987912	4.158440	-0.724498
H	1.641695	3.581313	-1.483013
H	1.312144	4.028750	0.021042
N	1.073108	-3.706144	-0.197526
H	0.693328	-4.641492	-0.307266
H	0.617875	-3.278575	0.632416
H	0.730382	-3.103589	-0.972970

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	B6	1.789982
B1	B4	1.799678
B1	F21	1.377941
B1	B9	1.798271
B1	B10	1.790292
B1	B24	1.793350
B2	B8	1.786004
B2	F15	1.380640
B2	B9	1.787203
B2	B3	1.791749
B2	B5	1.775633
B2	B24	1.797583
B3	B8	1.781368
B3	F11	1.384099
B3	B9	1.796239
B3	B4	1.794205
B3	B7	1.788731
B4	B6	1.789037
B4	B7	1.791189
B4	F13	1.377455
B4	B9	1.795511
B5	F18	1.425295
B5	B24	1.775844
B5	B23	1.778144
B5	B10	1.780100
B5	B8	1.773706
B6	B7	1.799734
B6	B23	1.770518
B6	B10	1.795602
B6	F22	1.379987
B7	B8	1.788250
B7	F12	1.386282
B7	B23	1.770861
B8	F16	1.392657
B8	B23	1.780483
B9	F14	1.377430
B9	B24	1.794419
B10	B23	1.777784
B10	F17	1.387810
B10	B24	1.792908
F19	B23	1.426950
F20	B24	1.379623
C25	C28	1.518517
C25	H27	1.091234
C25	H26	1.091768
C25	N52	1.495494
C28	C31	1.526171
C28	H29	1.089575
C28	H30	1.093082
C31	H32	1.096627
C31	H33	1.096257
C31	C34	1.532663
C34	H36	1.094716
C34	H35	1.094350
C34	C37	1.532001
C37	H38	1.095673
C37	C40	1.533661
C37	H39	1.093102
C40	H41	1.095188
C40	C43	1.528440
C40	H42	1.098054
C43	H45	1.092636
C43	C46	1.527505
C43	H44	1.094931
C46	H47	1.096769
C46	N49	1.460597
C46	H48	1.096264
N49	H51	1.014550
N49	H50	1.014045
N52	H53	1.015456
N52	H54	1.038680
N52	H55	1.040119

Total SCF energy

	Value	Units
Total Energy	-1925.47748131149729	Eh
Nuclear Repulsion	4009.93206074493764	Eh
Electronic Energy	-5935.40955230864256	Eh
One Electron Energy	-10675.12707622243397	Eh
Two Electron Energy	4739.71752391379141	Eh
Potential Energy	-3843.53292895499271	Eh
Kinetic Energy	1918.05544764349543	Eh
Virial Ratio	2.00386956157973
Dispersion correction	-0.152674120	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1925.47748131	Eh
Final Single Point Energy	-1925.63016964
Nuclear Repulsion	4009.93206074	Eh
Zero point vibrational energy	0.39420214	Eh
Dispersion correction	-0.152674120	Eh


Total enthalpy	-1925.20034216	Eh
Final Gibbs free energy	-1925.2959985	Eh

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