/n_4 Singly_charged_bidentate

Title:	/n_4 Singly_charged_bidentate
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/330827
Program:	Orca 6.0.0 - RELEASE
Author:	Lee, Arthur
Formula:	C4H13B12F12N2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97x-D3BJ )

JOB |

Atomic coordinates [Å]

43
/n_4 Singly_charged_bidentate
B	2.608322	0.279314	0.963228
B	1.457153	-0.838806	-1.451971
B	1.114783	0.928361	-1.440027
B	1.824700	1.617891	0.053711
B	0.629803	-1.558340	-0.043418
B	0.997234	0.883733	1.463616
B	0.069220	1.278687	-0.022272
B	-0.129922	-0.228022	-0.944523
B	2.680871	0.306826	-0.830344
B	1.339353	-0.883155	1.449060
F	0.993795	1.645976	-2.611780
F	-0.914496	2.261101	-0.046199
F	2.310695	2.906275	0.092863
F	3.860023	0.539648	-1.503195
F	1.592617	-1.546099	-2.630592
F	-1.282279	-0.479849	-1.742387
F	1.380457	-1.626319	2.612638
F	0.049995	-2.840776	-0.087144
F	-1.416145	-0.528001	1.525896
F	3.302644	-2.264545	0.054270
F	3.728974	0.490257	1.735736
F	0.781929	1.565215	2.643028
B	-0.203587	-0.254825	0.834556
B	2.380195	-1.240452	0.032592
C	-4.078247	-2.152422	-0.113056
H	-4.410483	-2.997009	0.491786
H	-4.456502	-2.282583	-1.128292
C	-4.540854	-0.832615	0.491750
H	-5.633115	-0.868160	0.553656
H	-4.169158	-0.766028	1.519142
C	-4.097614	0.403952	-0.287210
H	-3.009915	0.459124	-0.336393
H	-4.459120	0.344388	-1.321232
C	-4.593946	1.701154	0.356247
H	-4.278921	1.716594	1.404051
H	-5.690549	1.715508	0.359806
N	-4.110271	2.923503	-0.270654
H	-3.099277	2.966960	-0.196749
H	-4.326064	2.921307	-1.260062
N	-2.590940	-2.205360	-0.179812
H	-2.164237	-1.824414	0.681144
H	-2.201595	-3.132660	-0.328866
H	-2.206486	-1.596619	-0.927557

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	1.798075
B1	F21	1.377362
B1	B6	1.792014
B1	B9	1.795250
B1	B24	1.796612
B1	B10	1.788197
B2	B24	1.793670
B2	B5	1.785009
B2	F15	1.381217
B2	B8	1.774646
B2	B3	1.800066
B2	B9	1.787842
B3	B4	1.791839
B3	B9	1.791829
B3	F11	1.379353
B3	B7	1.796096
B3	B8	1.769756
B4	F13	1.377555
B4	B6	1.792071
B4	B9	1.798186
B4	B7	1.789565
B5	B24	1.780647
B5	B8	1.777335
B5	F18	1.408095
B5	B23	1.778912
B5	B10	1.785168
B6	F22	1.379053
B6	B7	1.795846
B6	B23	1.770311
B6	B10	1.799764
B7	F12	1.390470
B7	B8	1.777745
B7	B23	1.777706
B8	B23	1.780805
B8	F16	1.424054
B9	F14	1.377437
B9	B24	1.796979
B10	B24	1.793710
B10	F17	1.381266
B10	B23	1.775691
F19	B23	1.422277
F20	B24	1.378459
C25	C28	1.523708
C25	N40	1.489745
C25	H27	1.091202
C25	H26	1.090661
C28	H30	1.094589
C28	H29	1.094591
C28	C31	1.527200
C31	H32	1.090207
C31	H33	1.097012
C31	C34	1.530724
C34	N37	1.456394
C34	H35	1.094245
C34	H36	1.096703
N37	H38	1.014623
N37	H39	1.012670
N40	H43	1.038024
N40	H42	1.016706
N40	H41	1.033654

Total SCF energy

	Value	Units
Total Energy	-1768.08976589526173	Eh
Nuclear Repulsion	3282.36947985562574	Eh
Electronic Energy	-5050.45925459395949	Eh
One Electron Energy	-9010.10414777792721	Eh
Two Electron Energy	3959.64489318396772	Eh
Potential Energy	-3529.72409619849805	Eh
Kinetic Energy	1761.63433030323608	Eh
Virial Ratio	2.00366445832769
Dispersion correction	-0.130783728	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1768.0897659	Eh
Final Single Point Energy	-1768.22109164
Nuclear Repulsion	3282.36947986	Eh
Zero point vibrational energy	0.27939964	Eh
Dispersion correction	-0.130783728	Eh


Total enthalpy	-1767.91147644	Eh
Final Gibbs free energy	-1767.99586293	Eh

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