/n_3 neutral_cluster

Title:	/n_3 neutral_cluster
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/330829
Program:	Orca 6.0.0 - RELEASE
Author:	Lee, Arthur
Formula:	C3H12B12F12N2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97x-D3BJ )

JOB |

Atomic coordinates [Å]

41
/n_3 neutral_cluster
C	0.173581	0.181798	-0.612785
H	0.904701	0.596222	-1.305836
H	-0.625019	-0.256736	-1.206043
C	0.861941	-0.847438	0.286633
H	1.656303	-0.366013	0.864624
H	1.368899	-1.544212	-0.387207
C	0.014167	-1.635257	1.289683
H	-0.489737	-0.987841	1.999333
H	0.665204	-2.301419	1.854371
H	-0.712672	-3.421890	0.445779
H	-1.903037	-2.578167	1.227964
H	-1.420718	-2.090408	-0.237712
N	-1.047377	-2.483808	0.652409
B	-4.304742	-1.561848	0.495282
B	-4.673283	-0.081891	-1.966488
B	-3.669748	0.896743	-0.856438
B	-3.473702	-0.017882	0.644865
B	-6.273599	-0.296247	-1.187307
B	-5.036685	-0.226904	1.438006
B	-4.632418	1.312618	0.592311
B	-5.401110	1.272308	-1.029607
B	-3.487104	-0.861205	-0.913844
B	-6.047093	-1.226087	0.340977
F	-2.625999	1.738112	-1.328418
F	-4.358534	2.474999	1.280344
F	-2.288347	0.047882	1.451388
F	-2.296969	-1.462003	-1.440419
F	-4.468451	-0.029160	-3.322319
F	-5.818044	2.420494	-1.648488
F	-6.996059	-2.085947	0.823390
F	-7.418195	-0.406867	-1.927398
F	-7.378113	1.145649	0.912999
F	-5.183488	-2.813158	-1.799307
F	-3.712464	-2.678556	1.132289
F	-5.094911	-0.298611	2.808710
B	-6.252003	0.568371	0.394349
B	-5.071258	-1.626355	-1.118260
N	-0.446501	1.335348	0.114609
H	-1.124046	1.806825	-0.517479
H	-1.054335	0.996847	0.881339
H	0.235293	1.999689	0.469703

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	1.089313
C1	H3	1.087212
C1	N38	1.498093
C1	C4	1.530398
C4	H5	1.094009
C4	H6	1.093874
C4	C7	1.531499
C7	N13	1.501011
C7	H9	1.089263
C7	H8	1.084744
H10	N13	1.017212
H11	N13	1.035529
H12	N13	1.042335
B14	B17	1.759782
B14	B19	1.790683
B14	B23	1.781104
B14	F34	1.415489
B14	B22	1.773434
B14	B37	1.787519
B15	B16	1.788021
B15	F28	1.372230
B15	B21	1.800370
B15	B22	1.767034
B15	B37	1.806445
B15	B18	1.792786
B16	B17	1.768865
B16	B20	1.788452
B16	B21	1.780070
B16	B22	1.768343
B16	F24	1.421295
B17	F26	1.435225
B17	B19	1.765129
B17	B20	1.765110
B17	B22	1.772272
B18	B23	1.803208
B18	F31	1.367506
B18	B37	1.794318
B18	B21	1.801797
B18	B36	1.802683
B19	B20	1.802432
B19	B36	1.788485
B19	B23	1.795206
B19	F35	1.373813
B20	F25	1.378235
B20	B36	1.793362
B20	B21	1.795308
B21	F29	1.369372
B21	B36	1.801998
B22	B37	1.771097
B22	F27	1.433409
B23	F30	1.368436
B23	B37	1.800511
B23	B36	1.806908
F32	B36	1.367615
F33	B37	1.372925
N38	H39	1.039660
N38	H41	1.016014
N38	H40	1.035336

Total SCF energy

	Value	Units
Total Energy	-1729.19109278671340	Eh
Nuclear Repulsion	3184.75930529010202	Eh
Electronic Energy	-4913.95040995188992	Eh
One Electron Energy	-8737.40987307796422	Eh
Two Electron Energy	3823.45946312607430	Eh
Potential Energy	-3452.04941127603433	Eh
Kinetic Energy	1722.85831848932094	Eh
Virial Ratio	2.00367573713371
Dispersion correction	-0.129606158	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1729.19109279	Eh
Final Single Point Energy	-1729.32577858
Nuclear Repulsion	3184.75930529	Eh
Zero point vibrational energy	0.26583961	Eh
Dispersion correction	-0.129606158	Eh


Total enthalpy	-1729.03168649	Eh
Final Gibbs free energy	-1729.11170897	Eh

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