/n_5 Singly_charged_bidentate

Title:	/n_5 Singly_charged_bidentate
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/330822
Program:	Orca 6.0.0 - RELEASE
Author:	Lee, Arthur
Formula:	C5H15B12F12N2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97x-D3BJ )

JOB |

Atomic coordinates [Å]

46
/n_5 Singly_charged_bidentate
B	2.962767	0.313547	0.632043
B	1.366391	-0.282340	-1.711846
B	0.786304	1.278966	-1.027669
B	1.773506	1.644853	0.421337
B	1.071397	-1.546391	-0.485739
B	1.482670	0.365277	1.642938
B	0.133044	0.955735	0.614932
B	-0.086521	-0.220321	-0.696629
B	2.533505	0.878067	-1.017109
B	2.060590	-1.195221	0.955820
F	0.238468	2.261358	-1.829083
F	-0.947594	1.662889	1.133329
F	2.057046	2.942167	0.790056
F	3.435408	1.557864	-1.806176
F	1.265453	-0.564204	-3.060886
F	-1.356418	-0.508195	-1.270709
F	2.530500	-2.214046	1.761741
F	0.654133	-2.847514	-0.823512
F	-0.585563	-1.529888	1.715739
F	3.745610	-1.626189	-1.211574
F	4.210965	0.538692	1.169900
F	1.510604	0.611409	2.999906
B	0.333033	-0.782138	0.938232
B	2.710357	-0.881797	-0.687585
C	-3.256463	-2.080647	0.515255
H	-2.829397	-1.233109	1.044025
H	-3.686086	-2.759052	1.252819
C	-4.279115	-1.627803	-0.522340
H	-4.995449	-2.430813	-0.719998
H	-3.766237	-1.408518	-1.463028
C	-4.995733	-0.353736	-0.057450
H	-5.894409	-0.206307	-0.663806
H	-5.340948	-0.484318	0.975722
C	-4.097046	0.878776	-0.157411
H	-3.141591	0.706402	0.342781
H	-3.847934	1.058465	-1.208548
C	-4.716408	2.140758	0.441050
H	-4.977581	1.952361	1.488442
H	-5.656722	2.375968	-0.071145
N	-3.859119	3.320956	0.395434
H	-2.973607	3.116073	0.846779
H	-3.626097	3.539899	-0.565916
N	-2.084182	-2.764522	-0.111332
H	-1.323572	-2.858263	0.571492
H	-2.302458	-3.666365	-0.522140
H	-1.702491	-2.135413	-0.837773

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F21	1.377671
B1	B6	1.793118
B1	B4	1.797530
B1	B9	1.795174
B1	B24	1.798326
B1	B10	1.787494
B2	B24	1.792960
B2	F15	1.381863
B2	B8	1.773546
B2	B5	1.785549
B2	B3	1.800632
B2	B9	1.786438
B3	B7	1.797043
B3	B4	1.791106
B3	F11	1.381116
B3	B9	1.792636
B3	B8	1.766146
B4	B7	1.789826
B4	B9	1.798523
B4	F13	1.378177
B4	B6	1.792822
B5	B24	1.780061
B5	B10	1.783232
B5	B23	1.776783
B5	B8	1.773051
B5	F18	1.407523
B6	B7	1.796365
B6	F22	1.379392
B6	B10	1.800355
B6	B23	1.770547
B7	F12	1.391611
B7	B23	1.778966
B7	B8	1.775249
B8	B23	1.778886
B8	F16	1.423052
B9	F14	1.377744
B9	B24	1.799162
B10	B24	1.794773
B10	F17	1.381423
B10	B23	1.776345
F19	B23	1.416851
F20	B24	1.378562
C25	H26	1.086418
C25	H27	1.090326
C25	N43	1.494837
C25	C28	1.525611
C28	H30	1.093629
C28	H29	1.094088
C28	C31	1.533920
C31	H33	1.097119
C31	C34	1.528632
C31	H32	1.094085
C34	H36	1.095095
C34	C37	1.527862
C34	H35	1.092153
C37	N40	1.459415
C37	H38	1.095780
C37	H39	1.096293
N40	H41	1.014801
N40	H42	1.013128
N43	H45	1.014755
N43	H44	1.026432
N43	H46	1.034013

Total SCF energy

	Value	Units
Total Energy	-1807.43045774752500	Eh
Nuclear Repulsion	3463.94074320894879	Eh
Electronic Energy	-5271.37122407341758	Eh
One Electron Energy	-9425.93750858861677	Eh
Two Electron Energy	4154.56628451519919	Eh
Potential Energy	-3608.18992352539726	Eh
Kinetic Energy	1800.75946577787226	Eh
Virial Ratio	2.00370454360864
Dispersion correction	-0.136086827	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1807.43045775	Eh
Final Single Point Energy	-1807.56784033
Nuclear Repulsion	3463.94074321	Eh
Zero point vibrational energy	0.30822446	Eh
Dispersion correction	-0.136086827	Eh


Total enthalpy	-1807.22787902	Eh
Final Gibbs free energy	-1807.3155643	Eh

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