/n_6 Singly_charged_bidentate

Title:	/n_6 Singly_charged_bidentate
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/330817
Program:	Orca 6.0.0 - RELEASE
Author:	Lee, Arthur
Formula:	C6H17B12F12N2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97x-D3BJ )

JOB |

Atomic coordinates [Å]

49
/n_6 Singly_charged_bidentate
B	3.065652	0.318848	0.632759
B	1.437386	-0.354028	-1.674666
B	0.881482	1.235525	-1.052674
B	1.888500	1.652458	0.372908
B	1.149419	-1.558636	-0.396862
B	1.594361	0.427923	1.649374
B	0.246187	0.989505	0.603346
B	-0.017838	-0.244832	-0.654605
B	2.626529	0.819635	-1.036846
B	2.147397	-1.166389	1.027195
F	0.343470	2.195712	-1.886147
F	-0.821662	1.722954	1.107072
F	2.189627	2.960168	0.684370
F	3.528711	1.454954	-1.861389
F	1.340363	-0.702852	-3.007712
F	-1.294326	-0.534493	-1.156479
F	2.612494	-2.163594	1.864104
F	0.789520	-2.896084	-0.719824
F	-0.530489	-1.386783	1.828899
F	3.801199	-1.710727	-1.134972
F	4.320046	0.550781	1.152746
F	1.630637	0.725777	2.995373
B	0.424401	-0.730023	0.997344
B	2.788327	-0.921173	-0.633020
C	-2.905079	-2.816183	-0.459830
H	-2.570945	-2.397021	-1.404613
H	-3.492173	-3.715284	-0.653405
C	-3.671042	-1.765204	0.327560
H	-2.953195	-1.007671	0.643554
H	-4.102053	-2.202277	1.234915
C	-4.763186	-1.094538	-0.508361
H	-5.643159	-1.744048	-0.561203
H	-4.400461	-0.966865	-1.533698
C	-5.141866	0.283510	0.044955
H	-6.083814	0.610236	-0.408289
H	-5.329864	0.203727	1.122761
C	-4.062665	1.334386	-0.215334
H	-3.092348	0.996669	0.153681
H	-3.941394	1.465538	-1.296775
C	-4.365201	2.688119	0.426039
H	-4.502867	2.551053	1.504156
H	-5.316248	3.076941	0.042407
N	-3.336949	3.706291	0.233234
H	-2.455771	3.371635	0.609094
H	-3.173003	3.846158	-0.756819
N	-1.664413	-3.221351	0.284690
H	-1.786431	-4.075213	0.818843
H	-0.835616	-3.323687	-0.325765
H	-1.368398	-2.476170	0.949507

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	1.377564
B1	B6	1.791675
B1	B4	1.797700
B1	B9	1.797553
B1	B10	1.790168
B1	B24	1.793532
B2	B5	1.779547
B2	B24	1.797699
B2	F15	1.381341
B2	B8	1.780485
B2	B3	1.795155
B2	B9	1.788396
B3	B7	1.790678
B3	B4	1.794492
B3	F11	1.380613
B3	B9	1.793991
B3	B8	1.777271
B4	B7	1.786001
B4	B9	1.796020
B4	F13	1.377604
B4	B6	1.793145
B5	B23	1.776531
B5	B10	1.782626
B5	F18	1.422181
B5	B8	1.776232
B5	B24	1.774302
B6	B7	1.796419
B6	F22	1.379038
B6	B23	1.770533
B6	B10	1.798551
B7	F12	1.389960
B7	B23	1.773068
B7	B8	1.782060
B8	F16	1.401857
B8	B23	1.777617
B9	F14	1.377474
B9	B24	1.794343
B10	B23	1.777645
B10	F17	1.382443
B10	B24	1.796451
F19	B23	1.426405
F20	B24	1.378862
C25	N46	1.502572
C25	H27	1.091116
C25	H26	1.086258
C25	C28	1.520276
C28	H29	1.090419
C28	H30	1.095489
C28	C31	1.530142
C31	H33	1.095073
C31	H32	1.094992
C31	C34	1.532506
C34	H36	1.096984
C34	C37	1.528648
C34	H35	1.095192
C37	H39	1.096094
C37	C40	1.528228
C37	H38	1.091668
C40	N43	1.459846
C40	H41	1.095479
C40	H42	1.096744
N43	H44	1.014761
N43	H45	1.013235
N46	H49	1.041586
N46	H47	1.014538
N46	H48	1.034424

Total SCF energy

	Value	Units
Total Energy	-1846.77754021958299	Eh
Nuclear Repulsion	3657.45916464868833	Eh
Electronic Energy	-5504.23671811830445	Eh
One Electron Energy	-9865.45334775660376	Eh
Two Electron Energy	4361.21662963829931	Eh
Potential Energy	-3686.69799533681999	Eh
Kinetic Energy	1839.92045511723700	Eh
Virial Ratio	2.00372683780066
Dispersion correction	-0.141273660	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1846.77754022	Eh
Final Single Point Energy	-1846.92104852
Nuclear Repulsion	3657.45916465	Eh
Zero point vibrational energy	0.33682612	Eh
Dispersion correction	-0.141273660	Eh


Total enthalpy	-1846.55125018	Eh
Final Gibbs free energy	-1846.64143135	Eh

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