/n_6 neutral_cluster

Title:	/n_6 neutral_cluster
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/330814
Program:	Orca 6.0.0 - RELEASE
Author:	Lee, Arthur
Formula:	C6H18B12F12N2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97x-D3BJ )

JOB |

Atomic coordinates [Å]

50
/n_6 neutral_cluster
C	-2.522096	3.005134	-2.025204
H	-2.013136	3.803423	-1.482841
H	-2.613785	3.300679	-3.070163
C	-1.777980	1.682486	-1.896807
H	-0.868707	1.769268	-2.498140
H	-2.378807	0.888674	-2.350352
C	-1.420664	1.297048	-0.460799
H	-2.324792	1.260985	0.149154
H	-0.773094	2.062638	-0.019652
C	-0.743506	-0.073887	-0.383165
H	0.271083	-0.018159	-0.787825
H	-1.290351	-0.755121	-1.037932
C	-0.701385	-0.636806	1.048658
H	-1.488834	-0.182385	1.657214
H	0.242739	-0.379601	1.532370
C	-0.864524	-2.152094	1.119918
H	-0.595450	-2.534993	2.103915
H	-0.259038	-2.661889	0.369362
H	-2.657515	-2.137900	0.007631
H	-2.466326	-3.530084	0.873863
H	-2.903704	-2.112189	1.613474
N	-2.293708	-2.527441	0.886605
B	-4.868135	-0.712158	-0.238601
B	-7.696780	-0.428210	-0.616571
B	-7.133029	0.908977	0.450075
B	-5.381281	0.709846	0.685136
B	-7.398341	-1.985608	0.237615
B	-5.091997	-0.815322	1.519455
B	-6.496695	0.183113	1.968578
B	-7.933264	-0.532803	1.164377
B	-6.113871	0.337165	-0.897661
B	-5.633988	-2.142985	0.466504
F	-7.680063	2.171864	0.414919
F	-6.541739	0.846645	3.168127
F	-4.515120	1.817599	0.877546
F	-5.829299	1.139346	-2.028828
F	-8.736874	-0.250547	-1.490101
F	-9.177943	-0.459015	1.727541
F	-4.905460	-3.337686	0.481412
F	-8.207047	-3.076401	0.064771
F	-6.831089	-2.398534	2.938626
F	-6.113914	-2.059582	-2.260545
F	-3.585186	-0.804692	-0.832016
F	-3.964039	-0.996050	2.356831
B	-6.655380	-1.604834	1.833837
B	-6.273688	-1.435119	-1.045880
N	-3.912919	2.920421	-1.477792
H	-3.947863	2.641254	-0.481505
H	-4.402875	3.808935	-1.557335
H	-4.504260	2.210508	-1.948617

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	H2	1.091084
C1	H3	1.089813
C1	C4	1.523021
C1	N47	1.497072
C4	H6	1.093999
C4	H5	1.093577
C4	C7	1.529168
C7	C10	1.531023
C7	H9	1.095484
C7	H8	1.091234
C10	H11	1.093730
C10	C13	1.539081
C10	H12	1.091714
C13	C16	1.525710
C13	H15	1.091559
C13	H14	1.094036
C16	H17	1.089616
C16	N22	1.495957
C16	H18	1.090797
H19	N22	1.027956
H20	N22	1.017473
H21	N22	1.035793
B23	B32	1.769455
B23	B46	1.774810
B23	B28	1.775252
B23	B31	1.757071
B23	B26	1.771639
B23	F43	1.416567
B24	F37	1.369823
B24	B31	1.780565
B24	B25	1.801005
B24	B27	1.801163
B24	B46	1.795373
B24	B30	1.799622
B25	F33	1.376723
B25	B29	1.799347
B25	B26	1.778631
B25	B31	1.783829
B25	B30	1.797034
B26	B29	1.780118
B26	F35	1.419286
B26	B31	1.783487
B26	B28	1.762359
B27	B46	1.793110
B27	F40	1.368835
B27	B32	1.786085
B27	B45	1.801362
B27	B30	1.804348
B28	B45	1.779419
B28	F44	1.416386
B28	B32	1.779087
B28	B29	1.780944
B29	F34	1.371576
B29	B45	1.800025
B29	B30	1.795273
B30	F38	1.368146
B30	B45	1.797335
B31	F36	1.415632
B31	B46	1.785637
B32	F39	1.399388
B32	B46	1.788182
B32	B45	1.789538
F41	B45	1.371638
F42	B46	1.375097
N47	H48	1.035250
N47	H49	1.017763
N47	H50	1.036984

Total SCF energy

	Value	Units
Total Energy	-1847.25788262508399	Eh
Nuclear Repulsion	3743.82090906534359	Eh
Electronic Energy	-5591.07879137461896	Eh
One Electron Energy	-10011.43265462049385	Eh
Two Electron Energy	4420.35386324587489	Eh
Potential Energy	-3687.57137709338622	Eh
Kinetic Energy	1840.31349446830245	Eh
Virial Ratio	2.00377348108225
Dispersion correction	-0.147075469	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1847.25788263	Eh
Final Single Point Energy	-1847.41693601
Nuclear Repulsion	3743.82090907	Eh
Zero point vibrational energy	0.35324094	Eh
Dispersion correction	-0.147075469	Eh


Total enthalpy	-1847.03161365	Eh
Final Gibbs free energy	-1847.11909495	Eh

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