Cypermethrin_CONF260_gas

Title:	Cypermethrin_CONF260_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456673
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_CONF260_gas
Cl	-1.658943	-3.652731	-1.938334
Cl	-3.102857	-5.870616	-0.781124
O	1.471266	-1.146020	-0.182590
O	-0.440706	0.012967	-0.285393
O	1.528431	4.606657	0.569617
N	4.398554	-1.044351	-1.711098
C	-1.159334	-1.965616	2.077281
C	-1.883849	-2.329357	0.824901
C	-0.389134	-2.133696	0.776314
C	-1.370801	-0.593151	2.668181
C	-0.907919	-3.034257	3.113912
C	-2.454328	-3.678476	0.613838
C	0.159268	-0.970251	0.053475
C	-2.410536	-4.317456	-0.547680
C	2.148737	-0.065699	-0.812505
C	2.398520	1.075404	0.144060
C	3.407131	-0.628138	-1.307915
C	1.833614	2.312452	-0.120232
C	3.161430	0.873641	1.286804
C	2.026727	3.360157	0.772016
C	3.356321	1.928685	2.162958
C	2.788974	3.168204	1.916512
C	0.394568	4.789518	-0.173673
C	0.413189	5.795010	-1.127708
C	-0.755641	4.041849	0.045807
C	-0.731922	6.058731	-1.864015
C	-1.889016	4.308525	-0.705632
C	-1.884380	5.315406	-1.660325
H	-2.448679	-1.521571	0.366007
H	0.220686	-3.027905	0.716745
H	-0.476205	-0.253889	3.192985
H	-2.185522	-0.627327	3.393049
H	-1.624535	0.154836	1.921208
H	-1.764555	-3.131196	3.783739
H	-0.041262	-2.776404	3.723999
H	-0.718482	-4.012414	2.671181
H	-2.961702	-4.167014	1.437297
H	1.578798	0.293255	-1.675770
H	1.233278	2.450362	-1.010098
H	3.607653	-0.091767	1.488360
H	3.953870	1.785983	3.053253
H	2.935362	3.992085	2.602403
H	1.318699	6.366468	-1.283503
H	-0.767705	3.253605	0.787630
H	-0.717035	6.845645	-2.606339
H	-2.782855	3.722434	-0.539307
H	-2.773708	5.518864	-2.240994

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	C14	1.714838
Cl2	C14	1.716424
O3	C13	1.344604
O3	C15	1.422270
O4	C13	1.200632
O5	C20	1.357581
O5	C23	1.368051
N6	C17	1.148351
C7	C8	1.491873
C7	C11	1.509903
C7	C10	1.509153
C7	C9	1.521175
C8	H29	1.087260
C8	C12	1.479904
C8	C9	1.508250
C9	C13	1.475414
C9	H30	1.083992
C10	H32	1.091042
C10	H33	1.087122
C10	H31	1.091247
C11	H36	1.090270
C11	H34	1.091737
C11	H35	1.090774
C12	C14	1.326400
C12	H37	1.083597
C15	C16	1.509809
C15	C17	1.464693
C15	H38	1.094945
C16	C18	1.385372
C16	C19	1.388742
C18	H39	1.082259
C18	C20	1.389635
C19	H40	1.082475
C19	C21	1.385188
C20	C22	1.388430
C21	H41	1.081690
C21	C22	1.385289
C22	H42	1.081968
C23	C24	1.386198
C23	C25	1.389302
C24	H43	1.082028
C24	C26	1.386714
C25	H44	1.082486
C25	C27	1.385755
C26	C28	1.386427
C26	H45	1.081897
C27	H46	1.081718
C27	C28	1.387541
C28	H47	1.081423

Total SCF energy

	Value	Units
Total Energy	-2050.65954827	Eh
Nuclear Repulsion	2779.15372998	Eh
Electronic Energy	-4829.81327825	Eh
One Electron Energy	-8333.66276324	Eh
Two Electron Energy	3503.84948499	Eh
Potential Energy	-4095.20360772	Eh
Kinetic Energy	2044.54405945	Eh
Virial Ratio	2.00299113
Dispersion correction	-0.025093386	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.15289	-3.41380	-1.26091
y	26.75423	-26.35390	0.40033
z	22.24072	-20.87822	1.36250
μ [Debye]			4.82711

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65954827	Eh
Final Single Point Energy	-2050.68464166
Nuclear Repulsion	2779.15372998	Eh
Dispersion correction	-0.025093386	Eh

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