/n_3 Singly_charged_bidentate

Title:	/n_3 Singly_charged_bidentate
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/330832
Program:	Orca 6.0.0 - RELEASE
Author:	Lee, Arthur
Formula:	C3H11B12F12N2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97x-D3BJ )

JOB |

Atomic coordinates [Å]

40
/n_3 Singly_charged_bidentate
B	-2.493986	-0.287872	0.866585
B	-1.196051	1.081040	-1.333269
B	-1.002127	-0.692448	-1.589572
B	-1.801916	-1.537990	-0.228027
B	-0.343440	1.504687	0.178501
B	-0.953395	-1.099238	1.287488
B	-0.021602	-1.342116	-0.230391
B	0.318335	0.264086	-0.907432
B	-2.524412	-0.036728	-0.909312
B	-1.146789	0.674711	1.540678
F	-0.912927	-1.227413	-2.858000
F	0.893012	-2.376921	-0.390826
F	-2.398935	-2.768772	-0.391752
F	-3.702692	-0.062761	-1.622576
F	-1.241559	1.965112	-2.393767
F	1.504467	0.540616	-1.642881
F	-1.155628	1.229571	2.805366
F	0.365545	2.710142	0.334419
F	1.562105	0.074211	1.595765
F	-2.955953	2.413688	0.351279
F	-3.647917	-0.515977	1.583562
F	-0.825696	-1.965183	2.352882
B	0.348416	0.015307	0.853292
B	-2.117350	1.332492	0.183678
C	4.411539	1.467196	-0.109719
H	4.755434	2.146608	-0.890057
H	4.985501	1.663778	0.798150
C	4.526625	0.009254	-0.545885
H	3.723978	-0.216290	-1.251895
H	5.468468	-0.108558	-1.089715
C	4.481595	-0.993512	0.619453
H	3.693402	-0.723643	1.323466
H	5.427429	-0.929699	1.171094
N	4.245139	-2.373925	0.230257
H	3.270967	-2.511126	-0.016817
H	4.806976	-2.635403	-0.569500
N	2.985617	1.807864	0.165411
H	2.566749	1.205083	0.898707
H	2.821388	2.775153	0.429414
H	2.407717	1.602134	-0.667489

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	B9	1.793825
B1	B4	1.799981
B1	B6	1.791339
B1	F21	1.377550
B1	B24	1.798276
B1	B10	1.787710
B2	B9	1.787089
B2	B24	1.792526
B2	B5	1.786581
B2	F15	1.381416
B2	B8	1.772601
B2	B3	1.802375
B3	B9	1.791668
B3	B4	1.791203
B3	F11	1.379512
B3	B7	1.797462
B3	B8	1.767454
B4	B9	1.799983
B4	B6	1.791445
B4	F13	1.377702
B4	B7	1.791058
B5	F18	1.407157
B5	B24	1.782255
B5	B8	1.776594
B5	B10	1.785989
B5	B23	1.775461
B6	F22	1.378852
B6	B7	1.797550
B6	B10	1.802332
B6	B23	1.767894
B7	B8	1.775902
B7	B23	1.775916
B7	F12	1.390352
B8	B23	1.778467
B8	F16	1.422766
B9	B24	1.798636
B9	F14	1.377595
B10	B24	1.793353
B10	B23	1.772837
B10	F17	1.381081
F19	B23	1.424000
F20	B24	1.378525
C25	C28	1.526133
C25	N37	1.491645
C25	H26	1.090317
C25	H27	1.091926
C28	H29	1.092503
C28	H30	1.093937
C28	C31	1.538044
C31	H33	1.096805
C31	H32	1.090739
C31	N34	1.453590
N34	H35	1.014338
N34	H36	1.011752
N37	H39	1.016030
N37	H38	1.037554
N37	H40	1.034416

Total SCF energy

	Value	Units
Total Energy	-1728.73909583577256	Eh
Nuclear Repulsion	3086.53465948024677	Eh
Electronic Energy	-4815.27377154286933	Eh
One Electron Energy	-8566.15961637117653	Eh
Two Electron Energy	3750.88584482830720	Eh
Potential Energy	-3451.21940142448420	Eh
Kinetic Energy	1722.48030558871164	Eh
Virial Ratio	2.00363359176111
Dispersion correction	-0.124653660	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1728.73909584	Eh
Final Single Point Energy	-1728.86402695
Nuclear Repulsion	3086.53465948	Eh
Zero point vibrational energy	0.25048123	Eh
Dispersion correction	-0.124653660	Eh


Total enthalpy	-1728.58458081	Eh
Final Gibbs free energy	-1728.66667432	Eh

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