/n_2 Singly_charged_bidentate

Title:	/n_2 Singly_charged_bidentate
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/330838
Program:	Orca 6.0.0 - RELEASE
Author:	Lee, Arthur
Formula:	C2H9B12F12N2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97x-D3BJ )

JOB |

Atomic coordinates [Å]

37
/n_2 Singly_charged_bidentate
B	2.411129	0.051739	0.887797
B	0.961294	0.927925	-1.470252
B	0.058557	1.492932	-0.020982
B	0.962215	0.953513	1.436868
B	0.971042	-0.872409	-1.453465
B	0.971914	-0.846720	1.451053
B	-0.452892	0.047787	0.881181
B	-0.451817	0.032074	-0.896722
B	1.849171	1.497805	-0.021976
B	1.867232	-1.414672	0.003327
F	-0.724807	2.634569	-0.032534
F	-1.670649	0.006547	1.618068
F	0.931440	1.680627	2.609081
F	2.569277	2.672994	-0.032854
F	0.927975	1.634655	-2.654867
F	-1.672093	-0.020657	-1.633202
F	2.585853	-2.591734	0.013422
F	0.922832	-1.611977	-2.619892
F	-0.724487	-2.552913	0.014680
F	3.583281	0.035624	-1.630829
F	3.584439	0.063904	1.610428
F	0.925005	-1.566471	2.629791
B	0.087970	-1.402876	0.003972
B	2.410544	0.036003	-0.907057
C	-4.569172	-0.905322	0.007400
H	-5.051190	-1.194378	-0.927996
H	-5.126225	-1.342748	0.835253
C	-4.514224	0.613119	0.143644
H	-3.830663	1.024326	-0.607654
H	-4.094089	0.867378	1.117879
N	-5.878068	1.133062	0.060673
H	-6.156988	1.244533	-0.905788
H	-5.925015	2.050091	0.482823
N	-3.191610	-1.462170	0.003533
H	-2.656892	-1.143061	0.829857
H	-3.141030	-2.475388	-0.035518
H	-2.645083	-1.080066	-0.791390

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	1.792771
B1	F21	1.378042
B1	B9	1.798497
B1	B10	1.796795
B1	B6	1.787687
B1	B24	1.794923
B2	B8	1.768719
B2	B3	1.798486
B2	B9	1.791813
B2	F15	1.379815
B2	B24	1.792495
B2	B5	1.800439
B3	B8	1.778063
B3	B4	1.798026
B3	B9	1.790621
B3	F11	1.384604
B3	B7	1.778742
B4	F13	1.379755
B4	B9	1.791974
B4	B6	1.800315
B4	B7	1.769648
B5	B8	1.775551
B5	B10	1.794282
B5	B24	1.787719
B5	F18	1.381969
B5	B23	1.784750
B6	B10	1.794457
B6	B23	1.784576
B6	F22	1.381906
B6	B7	1.776223
B7	B8	1.777973
B7	F12	1.423951
B7	B23	1.779452
B8	B23	1.778117
B8	F16	1.426274
B9	F14	1.378311
B9	B24	1.798714
B10	F17	1.379128
B10	B23	1.779301
B10	B24	1.796787
F19	B23	1.408114
F20	B24	1.378099
C25	N34	1.485857
C25	H27	1.089491
C25	H26	1.091266
C25	C28	1.525531
C28	H30	1.091006
C28	H29	1.095808
C28	N31	1.461949
N31	H32	1.012062
N31	H33	1.010622
N34	H35	1.034681
N34	H37	1.037592
N34	H36	1.015231

Total SCF energy

	Value	Units
Total Energy	-1689.39178481767613	Eh
Nuclear Repulsion	2904.52669572467585	Eh
Electronic Energy	-4593.91845812065640	Eh
One Electron Energy	-8150.10534802688289	Eh
Two Electron Energy	3556.18688990622650	Eh
Potential Energy	-3372.69560154057126	Eh
Kinetic Energy	1683.30381672289514	Eh
Virial Ratio	2.00361667812685
Dispersion correction	-0.117940723	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1689.39178482	Eh
Final Single Point Energy	-1689.50992548
Nuclear Repulsion	2904.52669572	Eh
Zero point vibrational energy	0.22135247	Eh
Dispersion correction	-0.117940723	Eh


Total enthalpy	-1689.26061987	Eh
Final Gibbs free energy	-1689.34077884	Eh

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