/n_2 neutral_cluster

Title:	/n_2 neutral_cluster
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/330834
Program:	Orca 6.0.0 - RELEASE
Author:	Lee, Arthur
Formula:	C2H10B12F12N2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97x-D3BJ )

JOB |

Atomic coordinates [Å]

38
/n_2 neutral_cluster
C	0.294055	0.941466	0.285102
H	1.014465	1.416211	0.950305
H	0.693780	0.980166	-0.728841
C	0.115540	-0.496229	0.772172
H	-0.423739	-0.521991	1.715319
H	1.109019	-0.911850	0.932743
H	0.016421	-2.057530	-0.639781
H	-1.391984	-1.933908	0.242986
H	-1.100478	-0.850879	-0.924377
N	-0.607480	-1.393382	-0.189287
B	-3.906229	-1.470800	0.047505
B	-4.936941	0.676926	-1.605203
B	-4.266847	1.382488	-0.097379
B	-3.661619	0.053172	0.905666
B	-6.300016	-0.386333	-1.145064
B	-4.996267	-0.998993	1.383638
B	-5.223412	0.789756	1.293342
B	-6.029421	1.172162	-0.269275
B	-3.495607	-0.008797	-0.859921
B	-5.658929	-1.726172	-0.123507
F	-3.537677	2.584722	-0.087303
F	-5.362745	1.553348	2.425533
F	-2.515971	0.240286	1.747311
F	-2.209246	0.197295	-1.506853
F	-4.826744	1.351734	-2.795925
F	-6.879238	2.236630	-0.395640
F	-6.197161	-2.984534	-0.129126
F	-7.377323	-0.567880	-1.967021
F	-7.699982	-0.442972	1.248939
F	-4.413595	-1.864644	-2.632968
F	-2.947039	-2.508583	0.214975
F	-4.948391	-1.669032	2.580578
B	-6.479154	-0.316241	0.647024
B	-4.702275	-1.114315	-1.517727
N	-0.954857	1.765263	0.317613
H	-1.577231	1.478247	1.097614
H	-0.763158	2.761876	0.392630
H	-1.531942	1.626516	-0.522126

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	H3	1.090577
C1	N35	1.496489
C1	H2	1.089435
C1	C4	1.528421
C4	H6	1.088818
C4	H5	1.086744
C4	N10	1.500681
H7	N10	1.016509
H8	N10	1.046172
H9	N10	1.038130
B11	B20	1.779443
B11	B16	1.787746
B11	B34	1.791849
B11	B14	1.766003
B11	F31	1.423055
B11	B19	1.769035
B12	B15	1.788916
B12	B13	1.794541
B12	F25	1.373073
B12	B18	1.795404
B12	B34	1.808664
B12	B19	1.761563
B13	F21	1.406114
B13	B17	1.788981
B13	B14	1.771858
B13	B18	1.783382
B13	B19	1.764074
B14	B17	1.769759
B14	B16	1.765444
B14	B19	1.774457
B14	F23	1.433837
B15	B18	1.808075
B15	B33	1.802383
B15	B20	1.802703
B15	B34	1.794885
B15	F28	1.367173
B16	B20	1.799832
B16	F32	1.372556
B16	B17	1.805373
B16	B33	1.791007
B17	F22	1.372714
B17	B33	1.793835
B17	B18	1.799349
B18	F26	1.367936
B18	B33	1.804773
B19	F24	1.454551
B19	B34	1.763782
B20	B34	1.798167
B20	F27	1.368649
B20	B33	1.803993
F29	B33	1.367035
F30	B34	1.374806
N35	H37	1.017651
N35	H38	1.028319
N35	H36	1.038330

Total SCF energy

	Value	Units
Total Energy	-1689.83813304293221	Eh
Nuclear Repulsion	3002.04599673166331	Eh
Electronic Energy	-4691.88413544239484	Eh
One Electron Energy	-8319.52439569808666	Eh
Two Electron Energy	3627.64026025569183	Eh
Potential Energy	-3373.49759647611518	Eh
Kinetic Energy	1683.65946343318274	Eh
Virial Ratio	2.00366978581117
Dispersion correction	-0.123813369	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1689.83813304	Eh
Final Single Point Energy	-1689.96221656
Nuclear Repulsion	3002.04599673	Eh
Zero point vibrational energy	0.23611843	Eh
Dispersion correction	-0.123813369	Eh


Total enthalpy	-1689.69883078	Eh
Final Gibbs free energy	-1689.7770687	Eh

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