/n_7 neutral_cluster

Title:	/n_7 neutral_cluster
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/330809
Program:	Orca 6.0.0 - RELEASE
Author:	Lee, Arthur
Formula:	C7H20B12F12N2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97x-D3BJ )

JOB |

Atomic coordinates [Å]

53
/n_7 neutral_cluster
C	0.696728	0.035187	-2.454433
H	0.449517	-0.950439	-2.850044
H	0.085574	0.776853	-2.968230
C	0.479022	0.124674	-0.947922
H	-0.600871	0.157909	-0.781898
H	0.868186	1.088400	-0.605295
C	1.102661	-1.002302	-0.115728
H	2.076681	-1.282029	-0.523351
H	0.473896	-1.896628	-0.172706
C	1.305294	-0.569130	1.339881
H	0.339789	-0.349154	1.807120
H	1.864102	0.369382	1.322221
C	2.090135	-1.588034	2.178830
H	2.756448	-2.130580	1.510251
H	1.416570	-2.332155	2.614874
C	2.907261	-0.918319	3.291381
H	2.246181	-0.593469	4.098909
H	3.386132	-0.013469	2.905895
C	3.985625	-1.801891	3.913342
H	3.619685	-2.809311	4.116969
H	4.353904	-1.371351	4.844267
H	5.562415	-1.008477	2.756399
H	5.919823	-2.495432	3.401234
H	4.914508	-2.342764	2.091856
N	5.170722	-1.933718	3.003680
B	7.587962	0.513203	-0.240188
B	6.539936	-1.904520	-1.473454
B	6.660743	-0.642694	-2.746000
B	7.312078	0.854748	-1.986035
B	5.360572	-1.322987	-0.273968
B	6.129783	1.421943	-0.760455
B	5.554406	0.692318	-2.292481
B	5.094254	-0.991095	-1.972034
B	7.921955	-0.763670	-1.463375
B	5.999175	0.157741	0.489372
F	6.891730	-0.962011	-4.059207
F	4.793975	1.411343	-3.217617
F	8.098217	1.728977	-2.686447
F	9.197120	-1.174582	-1.742066
F	6.649504	-3.249694	-1.723642
F	4.008648	-1.592859	-2.654533
F	5.718354	0.449560	1.843933
F	4.577782	-2.282479	0.407281
F	3.469016	0.751675	-0.503455
F	7.599079	-1.948080	1.118363
F	8.580361	1.106653	0.496470
F	5.907986	2.744109	-0.461973
B	4.769078	0.276407	-0.757729
B	7.091614	-1.182253	0.071382
N	2.125114	0.315588	-2.828176
H	2.736623	-0.519395	-2.759691
H	2.224811	0.665652	-3.778254
H	2.553504	1.000528	-2.197599

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	N50	1.502862
C1	C4	1.524788
C1	H3	1.089755
C1	H2	1.090449
C4	H5	1.093086
C4	H6	1.094354
C4	C7	1.533476
C7	C10	1.532154
C7	H9	1.094720
C7	H8	1.092300
C10	C13	1.535570
C10	H12	1.092421
C10	H11	1.094944
C13	H14	1.088727
C13	C16	1.534269
C13	H15	1.094322
C16	C19	1.526566
C16	H17	1.093003
C16	H18	1.093924
C19	H21	1.089778
C19	H20	1.090995
C19	N25	1.499773
H22	N25	1.034718
H23	N25	1.017214
H24	N25	1.031691
B26	B34	1.799484
B26	B35	1.784056
B26	F46	1.371023
B26	B29	1.800207
B26	B31	1.795208
B26	B49	1.793881
B27	B34	1.792098
B27	B49	1.792355
B27	F40	1.372622
B27	B30	1.779845
B27	B33	1.781270
B27	B28	1.796155
B28	B34	1.802892
B28	B29	1.801143
B28	B32	1.792182
B28	F36	1.371069
B28	B33	1.781655
B29	B34	1.806765
B29	F38	1.368528
B29	B32	1.791565
B29	B31	1.794875
B30	B49	1.770757
B30	B33	1.750573
B30	F43	1.413324
B30	B48	1.772555
B30	B35	1.784112
B31	B48	1.778701
B31	B32	1.791791
B31	B35	1.782507
B31	F47	1.373466
B32	B48	1.773467
B32	F37	1.396828
B32	B33	1.774346
B33	B48	1.785172
B33	F41	1.416498
B34	B49	1.794480
B34	F39	1.368416
B35	B48	1.755700
B35	F42	1.413808
B35	B49	1.778686
F44	B48	1.407372
F45	B49	1.392904
N50	H51	1.037222
N50	H53	1.024836
N50	H52	1.017415

Total SCF energy

	Value	Units
Total Energy	-1886.62039490785196	Eh
Nuclear Repulsion	3941.97502955410164	Eh
Electronic Energy	-5828.59542403153773	Eh
One Electron Energy	-10459.41936779470052	Eh
Two Electron Energy	4630.82394376316279	Eh
Potential Energy	-3766.09309278864748	Eh
Kinetic Energy	1879.47269788079552	Eh
Virial Ratio	2.00380303317793
Dispersion correction	-0.153616573	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1886.62039491	Eh
Final Single Point Energy	-1886.77402649
Nuclear Repulsion	3941.97502955	Eh
Zero point vibrational energy	0.38210133	Eh
Dispersion correction	-0.153616573	Eh


Total enthalpy	-1886.35838161	Eh
Final Gibbs free energy	-1886.44884223	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License