/n_4 neutral_cluster

Title:	/n_4 neutral_cluster
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/330824
Program:	Orca 6.0.0 - RELEASE
Author:	Lee, Arthur
Formula:	C4H14B12F12N2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97x-D3BJ )

JOB |

Atomic coordinates [Å]

44
/n_4 neutral_cluster
B	2.225726	0.804706	0.903589
B	1.499191	-0.937027	-1.330372
B	1.029058	0.748428	-1.763340
B	1.475308	1.820493	-0.380480
B	0.547326	-1.418064	0.101575
B	0.513898	1.312516	1.042638
B	-0.198879	1.269066	-0.589504
B	-0.188057	-0.398160	-1.160980
B	2.537422	0.446288	-0.838395
B	0.998317	-0.361321	1.481991
F	0.999118	1.195492	-3.058958
F	-1.248331	2.165817	-0.928949
F	1.805138	3.136484	-0.578388
F	3.768176	0.648874	-1.399278
F	1.853354	-1.853707	-2.287400
F	-1.256361	-0.902896	-1.958197
F	0.886028	-0.816930	2.775009
F	0.020298	-2.703230	0.296869
F	-1.726801	-0.317931	1.187882
F	3.227662	-1.787443	0.668381
F	3.203540	1.294469	1.725567
F	-0.048468	2.200160	1.961625
B	-0.469401	-0.058941	0.552244
B	2.242297	-0.906358	0.314279
C	-4.128889	-2.140566	-0.277367
H	-4.610084	-2.952635	0.267011
H	-4.479549	-2.165814	-1.309961
C	-4.452955	-0.807487	0.392445
H	-5.531004	-0.810886	0.575850
H	-3.974912	-0.782545	1.373197
C	-4.097303	0.436662	-0.432093
H	-3.098911	0.370213	-0.865988
H	-4.786061	0.507198	-1.277122
C	-4.214440	1.741573	0.360586
H	-5.015930	1.689970	1.098961
H	-4.413725	2.579103	-0.306200
N	-2.944851	2.082376	1.083250
H	-2.207729	2.308298	0.382997
H	-3.048792	2.876121	1.710128
N	-2.663460	-2.447892	-0.307132
H	-2.199829	-2.255763	0.584230
H	-2.482877	-3.424800	-0.529865
H	-2.140278	-1.885289	-1.011670
H	-2.568594	1.287438	1.609908

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	B9	1.805582
B1	B4	1.801051
B1	F21	1.368077
B1	B6	1.790966
B1	B24	1.809779
B1	B10	1.789050
B2	B9	1.798201
B2	B24	1.805000
B2	B5	1.785474
B2	F15	1.371727
B2	B8	1.779291
B2	B3	1.802566
B3	B9	1.794986
B3	B4	1.805759
B3	B7	1.776734
B3	F11	1.370908
B3	B8	1.777321
B4	B9	1.796166
B4	B6	1.790981
B4	F13	1.371054
B4	B7	1.775011
B5	B24	1.783259
B5	B8	1.781863
B5	F18	1.402694
B5	B10	1.796009
B5	B23	1.756147
B6	F22	1.395960
B6	B7	1.781524
B6	B10	1.797060
B6	B23	1.757344
B7	F12	1.421526
B7	B8	1.762482
B7	B23	1.772110
B8	B23	1.769000
B8	F16	1.425337
B9	F14	1.367621
B9	B24	1.801501
B10	B24	1.791118
B10	B23	1.763536
B10	F17	1.375530
F19	B23	1.432538
F20	B24	1.368446
C25	C28	1.526685
C25	H26	1.089657
C25	H27	1.090803
C25	N40	1.497604
C28	H30	1.091339
C28	H29	1.093544
C28	C31	1.534359
C31	C34	1.531292
C31	H32	1.090627
C31	H33	1.092445
C34	H36	1.088933
C34	N37	1.500082
C34	H35	1.090984
N37	H38	1.041510
N37	H44	1.025117
N37	H39	1.016765
N40	H42	1.018121
N40	H43	1.042408
N40	H41	1.022934

Total SCF energy

	Value	Units
Total Energy	-1768.55957638086693	Eh
Nuclear Repulsion	3374.71836147292197	Eh
Electronic Energy	-5143.27793997240951	Eh
One Electron Energy	-9168.80582762724043	Eh
Two Electron Energy	4025.52788765483137	Eh
Potential Energy	-3530.58719876179566	Eh
Kinetic Energy	1762.02762238092896	Eh
Virial Ratio	2.00370706674343
Dispersion correction	-0.136520894	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1768.55957638	Eh
Final Single Point Energy	-1768.69621673
Nuclear Repulsion	3374.71836147	Eh
Zero point vibrational energy	0.29537492	Eh
Dispersion correction	-0.136520894	Eh


Total enthalpy	-1768.37129777	Eh
Final Gibbs free energy	-1768.45375566	Eh

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