/n_2 Singly_charged_mono

Title:	/n_2 Singly_charged_mono
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/330839
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_mono
C	4.659825	0.680437	-0.122265
H	4.220698	0.947214	-1.085054
H	3.993355	1.085572	0.647639
C	4.708651	-0.839781	-0.006036
H	5.198354	-1.145522	0.919985
H	5.254028	-1.268089	-0.846311
H	2.789471	-1.044220	-0.816254
H	3.265357	-2.398692	0.019747
H	2.788727	-1.016411	0.806475
N	3.327186	-1.385350	0.001230
B	-0.844080	-0.871824	-1.442248
B	-0.836399	-0.854416	1.462304
B	-2.296654	0.014451	0.906231
B	-2.301322	0.003700	-0.888682
B	0.566089	0.072280	0.889377
B	-0.873322	0.928075	-1.454379
B	-1.768923	1.474630	-0.001456
B	-0.865767	0.945472	1.452970
B	-1.724186	-1.436966	0.015910
B	0.561960	0.061497	-0.888309
F	-3.467474	-0.000696	1.632835
F	-2.514252	2.633949	-0.006546
F	-3.475999	-0.020036	-1.608740
F	-2.416362	-2.629670	0.024904
F	-0.769911	-1.576230	2.638804
F	-0.846106	1.669577	2.627314
F	1.780601	0.037941	-1.626502
F	1.788736	0.058330	1.621890
F	0.778902	2.667132	-0.014753
F	0.887169	-2.522613	0.015737
F	-0.784503	-1.608125	-2.609992
F	-0.860795	1.638510	-2.637010
B	0.021057	1.508625	-0.006472
B	0.054178	-1.387276	0.010832
N	6.026865	1.194372	-0.062186
H	6.068181	2.117523	-0.471364
H	6.328672	1.289369	0.899115

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
C1	N35	1.461690
C1	H2	1.091313
C1	H3	1.095933
C1	C4	1.525436
C4	N10	1.485309
C4	H6	1.089470
C4	H5	1.091239
H7	N10	1.036237
H8	N10	1.015395
H9	N10	1.036568
B11	B20	1.776200
B11	B14	1.787885
B11	B19	1.794491
B11	F31	1.381780
B11	B34	1.784377
B11	B16	1.800177
B12	B19	1.794320
B12	F25	1.381879
B12	B34	1.784331
B12	B18	1.800152
B12	B13	1.787874
B12	B15	1.775946
B13	B14	1.794951
B13	B17	1.798477
B13	B18	1.792529
B13	B19	1.796386
B13	F21	1.378043
B14	B17	1.798403
B14	B16	1.792670
B14	B19	1.796355
B14	F23	1.378011
B15	B20	1.777723
B15	F28	1.425355
B15	B18	1.769269
B15	B33	1.778396
B15	B34	1.778819
B16	B20	1.769584
B16	B17	1.792152
B16	F32	1.379671
B16	B33	1.798162
B17	B18	1.791941
B17	F22	1.378246
B17	B33	1.790310
B18	F26	1.379782
B18	B33	1.798213
B19	F24	1.379033
B19	B34	1.779065
B20	F27	1.424981
B20	B33	1.778874
B20	B34	1.779112
F29	B33	1.384390
F30	B34	1.408151
N35	H36	1.010614
N35	H37	1.012033

Total SCF energy

	Value	Units
Total Energy	-1689.39193050222366	Eh
Nuclear Repulsion	2901.82271405352412	Eh
Electronic Energy	-4591.21462201948088	Eh
One Electron Energy	-8144.67186883988325	Eh
Two Electron Energy	3553.45724682040282	Eh
Potential Energy	-3372.69065835145648	Eh
Kinetic Energy	1683.29872784923305	Eh
Virial Ratio	2.00361979876310
Dispersion correction	-0.117868312	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1689.3919305	Eh
Final Single Point Energy	-1689.50994615
Nuclear Repulsion	2901.82271405	Eh
Zero point vibrational energy	0.22134324	Eh
Dispersion correction	-0.117868312	Eh


Total enthalpy	-1689.26064953	Eh
Final Gibbs free energy	-1689.34084236	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License