Cyhalothrin_gamma_CONF150_gas

Title:	Cyhalothrin_gamma_CONF150_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456119
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H19ClF3NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
Cyhalothrin_gamma_CONF150_gas
Cl	-4.093656	3.786962	-2.193431
F	-2.264709	5.385609	-3.965320
F	-2.655588	3.451659	-4.816142
F	-0.694811	3.915077	-4.058245
O	-0.258569	-0.763582	-0.198685
O	0.697815	1.050013	-1.087487
O	2.990188	-3.030323	3.359201
N	-0.285367	-3.939268	-1.139121
C	-1.094801	2.634614	0.900487
C	-1.954514	2.475786	-0.320071
C	-1.258757	1.260460	0.292837
C	0.214751	3.381700	0.839456
C	-1.828935	2.848020	2.204071
C	-1.571939	3.002062	-1.633311
C	-0.165601	0.559426	-0.410305
C	-2.409152	3.570380	-2.493851
C	0.763525	-1.574592	-0.772723
C	-1.999141	4.084143	-3.841969
C	1.975656	-1.650497	0.122317
C	0.159499	-2.894048	-0.970684
C	1.889755	-2.331250	1.330885
C	3.151937	-1.017360	-0.249635
C	3.002431	-2.400538	2.156487
C	4.252859	-1.080170	0.592350
C	4.187325	-1.773183	1.787679
C	2.218679	-4.143825	3.552286
C	2.132868	-5.158144	2.606783
C	1.559113	-4.253122	4.766801
C	1.366551	-6.279201	2.883775
C	0.808155	-5.387277	5.036020
C	0.702131	-6.400521	4.095388
H	-3.021435	2.482865	-0.131978
H	-1.923825	0.591055	0.825086
H	0.027566	4.447030	0.981067
H	0.871588	3.052106	1.645675
H	0.757815	3.259441	-0.091873
H	-2.046092	3.906986	2.350457
H	-2.775804	2.308219	2.236818
H	-1.224001	2.510310	3.046912
H	-0.537247	2.919659	-1.935925
H	1.052311	-1.188207	-1.754848
H	0.965182	-2.817871	1.618276
H	3.207323	-0.473376	-1.182809
H	5.175335	-0.591392	0.309635
H	5.046946	-1.836132	2.441752
H	2.654163	-5.079033	1.661543
H	1.642171	-3.455557	5.493326
H	1.293365	-7.064280	2.143159
H	0.296544	-5.472526	5.985478
H	0.107211	-7.279080	4.304169

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.724736
F2	C18	1.334000
F3	C18	1.334156
F4	C18	1.332905
O5	C15	1.343047
O5	C17	1.425459
O6	C15	1.201973
O7	C26	1.368355
O7	C23	1.357682
N8	C20	1.148373
C9	C12	1.508903
C9	C13	1.511233
C9	C11	1.511430
C9	C10	1.501364
C10	C11	1.528644
C10	H32	1.083397
C10	C14	1.465582
C11	H33	1.083378
C11	C15	1.476769
C12	H34	1.090880
C12	H35	1.090897
C12	H36	1.085007
C13	H37	1.090869
C13	H39	1.091043
C13	H38	1.090421
C14	H40	1.081181
C14	C16	1.328322
C16	C18	1.499828
C17	C19	1.508681
C17	H41	1.094194
C17	C20	1.464582
C19	C21	1.389763
C19	C22	1.386668
C21	H42	1.083618
C21	C23	1.387252
C22	H43	1.081573
C22	C24	1.387412
C23	C25	1.390528
C24	H44	1.081570
C24	C25	1.383247
C25	H45	1.081999
C26	C28	1.386369
C26	C27	1.389310
C27	H46	1.082352
C27	C29	1.385906
C28	H47	1.082057
C28	C30	1.386623
C29	H48	1.081766
C29	C31	1.387148
C30	C31	1.386612
C30	H49	1.081889
C31	H50	1.081381

Total SCF energy

	Value	Units
Total Energy	-1928.16499316	Eh
Nuclear Repulsion	3082.68595006	Eh
Electronic Energy	-5010.85094323	Eh
One Electron Energy	-8772.32219666	Eh
Two Electron Energy	3761.47125344	Eh
Potential Energy	-3849.83946707	Eh
Kinetic Energy	1921.67447391	Eh
Virial Ratio	2.00337753
Dispersion correction	-0.024443262	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.47389	-20.85846	0.61543
y	-26.04469	26.39151	0.34682
z	43.09234	-41.37283	1.71951
μ [Debye]			4.72510

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16499316	Eh
Final Single Point Energy	-1928.18943643
Nuclear Repulsion	3082.68595006	Eh
Dispersion correction	-0.024443262	Eh

Report data

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