Cypermethrin_zeta_CONF53_gas

Title:	Cypermethrin_zeta_CONF53_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421169
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_CONF53_gas
Cl	-4.450076	2.635310	0.345686
Cl	-4.034285	5.475363	0.058602
O	1.836028	1.338495	0.478214
O	-0.046768	0.128614	0.525912
O	1.986170	-4.418515	-0.198520
N	4.742649	1.310241	2.043472
C	-0.662769	2.048455	-1.924003
C	-1.508778	2.378801	-0.728019
C	-0.010454	2.257948	-0.571289
C	-0.783535	0.662309	-2.509147
C	-0.384383	3.107530	-2.963749
C	-2.143508	3.691252	-0.555418
C	0.540032	1.121599	0.194936
C	-3.376442	3.896233	-0.108801
C	2.522888	0.277444	1.132017
C	2.800506	-0.870452	0.191722
C	3.763590	0.869574	1.636449
C	2.259465	-2.114698	0.470766
C	3.555708	-0.665858	-0.955543
C	2.464961	-3.166970	-0.413046
C	3.764385	-1.725708	-1.822890
C	3.218301	-2.972087	-1.563132
C	0.860852	-4.614587	0.554950
C	0.899183	-5.625116	1.503279
C	-0.298717	-3.876452	0.352016
C	-0.235447	-5.903909	2.250257
C	-1.421328	-4.157959	1.114557
C	-1.396972	-5.170117	2.063431
H	-2.065411	1.539925	-0.327046
H	0.553708	3.178672	-0.471716
H	-1.552896	0.659659	-3.282519
H	-1.054803	-0.089150	-1.771730
H	0.154629	0.354032	-2.974064
H	-0.200285	4.092081	-2.535672
H	-1.225044	3.197993	-3.652989
H	0.497739	2.840381	-3.547170
H	-1.569998	4.575111	-0.804985
H	1.947405	-0.079561	1.992493
H	1.664961	-2.254142	1.364277
H	3.983035	0.305605	-1.168826
H	4.354845	-1.581023	-2.717598
H	3.373516	-3.798829	-2.243608
H	1.811789	-6.188773	1.646022
H	-0.327160	-3.083396	-0.384354
H	-0.205039	-6.694936	2.987817
H	-2.322258	-3.579028	0.961413
H	-2.278027	-5.385142	2.652613

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	1.717316
Cl2	C14	1.718846
O3	C13	1.344208
O3	C15	1.423048
O4	C13	1.199958
O5	C23	1.368394
O5	C20	1.357066
N6	C17	1.148221
C7	C9	1.516324
C7	C10	1.509430
C7	C8	1.501745
C7	C11	1.510037
C8	C9	1.511339
C8	C12	1.468060
C8	H29	1.083666
C9	C13	1.476965
C9	H30	1.084401
C10	H31	1.090884
C10	H32	1.087226
C10	H33	1.091483
C11	H34	1.089258
C11	H35	1.090847
C11	H36	1.090820
C12	C14	1.327257
C12	H37	1.082776
C15	C16	1.509600
C15	C17	1.464381
C15	H38	1.095012
C16	C19	1.388670
C16	C18	1.385186
C18	H39	1.082239
C18	C20	1.389471
C19	H40	1.082515
C19	C21	1.385323
C20	C22	1.388596
C21	H41	1.081702
C21	C22	1.385331
C22	H42	1.081962
C23	C24	1.386350
C23	C25	1.389470
C24	H43	1.082097
C24	C26	1.386754
C25	H44	1.082584
C25	C27	1.385991
C26	C28	1.386541
C26	H45	1.081963
C27	H46	1.081799
C27	C28	1.387595
C28	H47	1.081494

Total SCF energy

	Value	Units
Total Energy	-2050.66092722	Eh
Nuclear Repulsion	2744.79770092	Eh
Electronic Energy	-4795.45862814	Eh
One Electron Energy	-8264.73195994	Eh
Two Electron Energy	3469.27333180	Eh
Potential Energy	-4095.20473679	Eh
Kinetic Energy	2044.54380957	Eh
Virial Ratio	2.00299192
Dispersion correction	-0.024322162	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.48867	-17.12802	-0.63935
y	-22.16219	21.78497	-0.37722
z	-14.26531	13.10325	-1.16206
μ [Debye]			3.50496

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66092722	Eh
Final Single Point Energy	-2050.68524938
Nuclear Repulsion	2744.79770092	Eh
Dispersion correction	-0.024322162	Eh

Report data

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