/n_5 neutral_cluster

Title:	/n_5 neutral_cluster
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/330819
Program:	Orca 6.0.0 - RELEASE
Author:	Lee, Arthur
Formula:	C5H16B12F12N2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97x-D3BJ )

JOB |

Atomic coordinates [Å]

47
/n_5 neutral_cluster
C	-2.599084	-3.507612	-0.453267
H	-3.126606	-3.404943	-1.399596
H	-2.447807	-4.566382	-0.247608
C	-1.284530	-2.732608	-0.456722
H	-0.516111	-3.366365	-0.903280
H	-0.969876	-2.570244	0.580348
C	-1.360051	-1.388628	-1.206073
H	-2.383492	-1.015219	-1.195935
H	-1.109856	-1.546560	-2.258557
C	-0.412791	-0.354079	-0.594682
H	0.622115	-0.688073	-0.710441
H	-0.594137	-0.285095	0.482638
C	-0.496060	1.046513	-1.188356
H	-0.421167	1.033658	-2.276298
H	0.306456	1.669767	-0.794728
H	-2.064005	1.586394	0.126514
H	-1.757479	2.728277	-0.999447
H	-2.585959	1.370750	-1.418802
N	-1.787356	1.721679	-0.848022
B	-4.970902	0.819623	-1.196838
B	-5.617084	0.957829	1.623467
B	-5.996392	-0.687986	1.020001
B	-5.593870	-0.758456	-0.715330
B	-6.667399	2.116086	0.745625
B	-6.643202	0.377025	-1.600052
B	-7.288393	-0.567426	-0.208726
B	-7.308050	0.502916	1.241676
B	-4.594478	0.183297	0.408960
B	-6.254691	2.035085	-1.008690
F	-5.774974	-1.844558	1.780476
F	-8.187270	-1.589060	-0.385048
F	-5.093588	-1.951058	-1.271930
F	-3.265428	-0.226859	0.769455
F	-5.125672	1.161434	2.892353
F	-8.255314	0.366939	2.220194
F	-6.312612	3.129549	-1.834826
F	-7.093400	3.280421	1.326278
F	-8.969316	1.578940	-0.704018
F	-3.935321	2.819337	0.379112
F	-3.938777	0.923374	-2.171787
F	-7.015916	0.130356	-2.896318
B	-7.702756	1.171347	-0.386754
B	-4.975822	1.889512	0.230280
N	-3.523924	-2.978590	0.606080
H	-3.407055	-1.960542	0.726431
H	-4.509039	-3.100090	0.358374
H	-3.366608	-3.407666	1.514623

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	1.089116
C1	N44	1.502468
C1	C4	1.526006
C1	H2	1.088283
C4	H5	1.091572
C4	C7	1.540621
C4	H6	1.095848
C7	H8	1.089481
C7	H9	1.093281
C7	C10	1.530161
C10	H12	1.094652
C10	H11	1.093610
C10	C13	1.523496
C13	H15	1.089688
C13	H14	1.090593
C13	N19	1.496370
H16	N19	1.022036
H17	N19	1.018362
H18	N19	1.042453
B20	B29	1.777881
B20	F40	1.423577
B20	B43	1.783635
B20	B25	1.776249
B20	B23	1.763596
B20	B28	1.767822
B21	B27	1.792227
B21	B43	1.794497
B21	F34	1.375868
B21	B24	1.793133
B21	B28	1.766536
B21	B22	1.793531
B22	B27	1.785451
B22	B26	1.787057
B22	F30	1.401787
B22	B28	1.760076
B22	B23	1.782797
B23	B26	1.778918
B23	B25	1.781333
B23	F32	1.407972
B23	B28	1.774743
B24	B27	1.805220
B24	B42	1.801882
B24	F37	1.369055
B24	B43	1.782792
B24	B29	1.804026
B25	B26	1.801124
B25	F41	1.371155
B25	B42	1.796022
B25	B29	1.802724
B26	B27	1.802688
B26	F31	1.372154
B26	B42	1.796308
B27	B42	1.803989
B27	F35	1.368684
B28	B43	1.757418
B28	F33	1.436857
B29	B42	1.797148
B29	F36	1.372482
B29	B43	1.786545
F38	B42	1.367831
F39	B43	1.403342
N44	H47	1.017008
N44	H45	1.031777
N44	H46	1.023021

Total SCF energy

	Value	Units
Total Energy	-1807.82668985586406	Eh
Nuclear Repulsion	3291.38431449007521	Eh
Electronic Energy	-5099.21100594717791	Eh
One Electron Energy	-9061.76488688269637	Eh
Two Electron Energy	3962.55388093551801	Eh
Potential Energy	-3608.83209360817636	Eh
Kinetic Energy	1801.00540375231230	Eh
Virial Ratio	2.00378748786058
Dispersion correction	-0.142026403	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1807.82668986	Eh
Final Single Point Energy	-1808.05385111
Nuclear Repulsion	3291.38431449	Eh
Zero point vibrational energy	0.32419518	Eh
Dispersion correction	-0.142026403	Eh


Total enthalpy	-1807.69852531	Eh
Final Gibbs free energy	-1807.78422482	Eh

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