Cypermethrin_CONF383_gas

Title:	Cypermethrin_CONF383_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456699
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_CONF383_gas
Cl	0.862693	-4.997411	0.298146
Cl	-0.810941	-7.090840	1.367473
O	0.938337	-0.898909	0.734166
O	-0.181222	-1.145157	-1.190182
O	-0.274640	3.864059	-1.816862
N	4.167127	-0.460462	1.259214
C	-2.442866	-2.193533	0.723825
C	-1.728540	-3.333615	0.079597
C	-0.925352	-2.269061	0.787872
C	-3.129168	-1.172928	-0.149895
C	-3.150431	-2.432227	2.036689
C	-1.778173	-4.705264	0.632057
C	-0.056560	-1.393837	-0.021388
C	-0.716311	-5.491526	0.750586
C	1.867772	-0.027771	0.097435
C	1.435479	1.412827	0.222802
C	3.152847	-0.273923	0.754546
C	0.802183	2.021853	-0.851230
C	1.638009	2.114278	1.404960
C	0.371807	3.337407	-0.742754
C	1.201508	3.424624	1.501863
C	0.566976	4.044561	0.437158
C	-0.130262	5.192798	-2.106817
C	1.121187	5.794337	-2.159103
C	-1.274868	5.916978	-2.401804
C	1.215927	7.133477	-2.502267
C	-1.164576	7.254306	-2.753172
C	0.077222	7.869314	-2.798495
H	-1.665995	-3.285080	-1.005050
H	-0.518776	-2.530040	1.757822
H	-3.160355	-0.199846	0.342995
H	-4.159487	-1.482610	-0.333312
H	-2.645142	-1.043924	-1.114452
H	-3.243495	-1.500022	2.595371
H	-2.627075	-3.147343	2.671907
H	-4.158590	-2.814920	1.865443
H	-2.738031	-5.110788	0.930299
H	1.976924	-0.292688	-0.958533
H	0.631414	1.480156	-1.772757
H	2.142158	1.649329	2.242426
H	1.356204	3.975934	2.419559
H	0.230673	5.069134	0.527724
H	2.013770	5.222783	-1.938598
H	-2.240450	5.430487	-2.360067
H	2.190307	7.601843	-2.544831
H	-2.058244	7.818264	-2.985256
H	0.159032	8.913634	-3.067231

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	1.715257
Cl2	C14	1.716773
O3	C15	1.424134
O3	C13	1.343739
O4	C13	1.201442
O5	C23	1.367650
O5	C20	1.359766
N6	C17	1.148151
C7	C10	1.508652
C7	C8	1.491670
C7	C9	1.520742
C7	C11	1.510376
C8	H29	1.087532
C8	C12	1.479560
C8	C9	1.509980
C9	H30	1.083613
C9	C13	1.475032
C10	H31	1.091239
C10	H33	1.086873
C10	H32	1.091376
C11	H35	1.090318
C11	H36	1.091862
C11	H34	1.090776
C12	H37	1.083847
C12	C14	1.326578
C15	C16	1.509277
C15	H38	1.094150
C15	C17	1.464173
C16	C19	1.389442
C16	C18	1.387632
C18	H39	1.082502
C18	C20	1.388407
C19	C21	1.384532
C19	H40	1.082448
C20	C22	1.389370
C21	C22	1.385839
C21	H41	1.081684
C22	H42	1.082151
C23	C24	1.389499
C23	C25	1.386210
C24	H43	1.082590
C24	C26	1.385653
C25	C27	1.387108
C25	H44	1.082019
C26	H45	1.081940
C26	C28	1.387752
C27	H46	1.081921
C27	C28	1.386489
C28	H47	1.081442

Total SCF energy

	Value	Units
Total Energy	-2050.66022562	Eh
Nuclear Repulsion	2697.36748731	Eh
Electronic Energy	-4748.02771293	Eh
One Electron Energy	-8170.21415564	Eh
Two Electron Energy	3422.18644271	Eh
Potential Energy	-4095.20017482	Eh
Kinetic Energy	2044.53994920	Eh
Virial Ratio	2.00299347
Dispersion correction	-0.023766713	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.87225	16.12755	-1.74470
y	40.15249	-38.97421	1.17828
z	-3.09827	3.18816	0.08988
μ [Debye]			5.35615

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66022562	Eh
Final Single Point Energy	-2050.68399234
Nuclear Repulsion	2697.36748731	Eh
Dispersion correction	-0.023766713	Eh

Report data

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