Cypermethrin_zeta_CONF153_gas

Title:	Cypermethrin_zeta_CONF153_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421266
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_zeta_CONF153_gas
Cl	-3.819967	4.963162	0.101182
Cl	-1.961872	7.153341	-0.165254
O	1.023603	0.783331	0.204183
O	-1.181454	0.394588	0.063904
O	1.530881	-5.038025	-0.604675
N	2.727777	0.232950	3.007481
C	-1.058700	2.493639	-2.249699
C	-1.463687	3.193778	-0.986941
C	-0.224278	2.317309	-0.996932
C	-1.949193	1.385714	-2.756462
C	-0.411916	3.282507	-3.363619
C	-1.306504	4.643290	-0.805971
C	-0.228427	1.070237	-0.205636
C	-2.241451	5.467650	-0.348610
C	1.219790	-0.397409	0.967251
C	1.884812	-1.473101	0.142729
C	2.063815	-0.025909	2.106500
C	1.368521	-2.758894	0.164877
C	3.015341	-1.177711	-0.609967
C	2.001311	-3.765110	-0.558075
C	3.622278	-2.183315	-1.342257
C	3.126588	-3.477449	-1.315909
C	0.958495	-5.602879	0.501459
C	1.530554	-5.491991	1.762577
C	-0.193184	-6.350651	0.311123
C	0.931704	-6.132310	2.836155
C	-0.774632	-6.995421	1.392199
C	-0.219799	-6.885445	2.658090
H	-2.318006	2.753591	-0.485056
H	0.729252	2.833294	-1.003016
H	-2.474914	0.863718	-1.962016
H	-1.371212	0.649841	-3.318138
H	-2.695689	1.805952	-3.432330
H	0.128214	2.612779	-4.034147
H	0.299699	4.027055	-3.008216
H	-1.169065	3.803819	-3.951149
H	-0.353134	5.089864	-1.060200
H	0.266619	-0.764603	1.359751
H	0.477295	-2.977935	0.740600
H	3.422523	-0.175393	-0.620760
H	4.502487	-1.963775	-1.931141
H	3.605421	-4.267883	-1.878390
H	2.436830	-4.917905	1.907145
H	-0.621764	-6.428183	-0.679103
H	1.377201	-6.046677	3.818242
H	-1.671355	-7.581423	1.241791
H	-0.678689	-7.385294	3.500108

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	1.717130
Cl2	C14	1.718528
O3	C15	1.419475
O3	C13	1.348275
O4	C13	1.198922
O5	C23	1.367559
O5	C20	1.357862
N6	C17	1.148747
C7	C8	1.499589
C7	C11	1.510450
C7	C9	1.515512
C7	C10	1.509067
C8	C12	1.469198
C8	H29	1.084211
C8	C9	1.518036
C9	C13	1.476941
C9	H30	1.084203
C10	H33	1.091171
C10	H32	1.091353
C10	H31	1.086281
C11	H34	1.090818
C11	H36	1.090978
C11	H35	1.089522
C12	C14	1.327733
C12	H37	1.083040
C15	C16	1.509703
C15	C17	1.465701
C15	H38	1.094268
C16	C19	1.389929
C16	C18	1.385753
C18	C20	1.391242
C18	H39	1.083383
C19	C21	1.384146
C19	H40	1.081922
C20	C22	1.386834
C21	H41	1.081550
C21	C22	1.386068
C22	H42	1.081874
C23	C24	1.389232
C23	C25	1.386274
C24	H43	1.082502
C24	C26	1.386073
C25	C27	1.386555
C25	H44	1.081776
C26	H45	1.081802
C26	C28	1.387400
C27	H46	1.081727
C27	C28	1.386512
C28	H47	1.081399

Total SCF energy

	Value	Units
Total Energy	-2050.66087964	Eh
Nuclear Repulsion	2648.35682105	Eh
Electronic Energy	-4699.01770069	Eh
One Electron Energy	-8071.88197738	Eh
Two Electron Energy	3372.86427669	Eh
Potential Energy	-4095.19024236	Eh
Kinetic Energy	2044.52936272	Eh
Virial Ratio	2.00299899
Dispersion correction	-0.022402735	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.48117	-11.46769	0.01349
y	-33.49618	32.84710	-0.64908
z	-13.31516	11.82830	-1.48687
μ [Debye]			4.12387

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66087964	Eh
Final Single Point Energy	-2050.68328237
Nuclear Repulsion	2648.35682105	Eh
Dispersion correction	-0.022402735	Eh

Report data

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