Cypermethrin_zeta_CONF84_gas

Title:	Cypermethrin_zeta_CONF84_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421148
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_CONF84_gas
Cl	-0.867020	6.186659	-0.982422
Cl	-3.601262	5.835838	-1.831920
O	0.399492	-0.005990	-1.056323
O	1.485228	1.778601	-0.253463
O	1.351279	-4.109113	2.175770
N	1.243310	-2.344747	-3.245200
C	-1.285005	2.258054	1.154097
C	-1.093138	3.204459	0.006516
C	-0.906208	1.716109	-0.211205
C	-0.275141	2.289367	2.275181
C	-2.679951	1.932019	1.632798
C	-2.220634	3.883070	-0.643808
C	0.453839	1.211401	-0.488375
C	-2.218839	5.133330	-1.089887
C	1.648988	-0.643229	-1.303993
C	2.173871	-1.330404	-0.067115
C	1.403092	-1.596101	-2.388829
C	1.493811	-2.427997	0.448683
C	3.304932	-0.839457	0.565633
C	1.969657	-3.048931	1.594639
C	3.764997	-1.462906	1.716693
C	3.108696	-2.565937	2.230681
C	0.614190	-4.977821	1.416766
C	1.126048	-5.547981	0.258131
C	-0.648702	-5.318037	1.874871
C	0.354613	-6.457747	-0.446764
C	-1.404802	-6.240440	1.166740
C	-0.910256	-6.808905	0.003022
H	-0.166622	3.766186	0.036335
H	-1.696202	1.189692	-0.735187
H	-0.187939	1.307409	2.743797
H	-0.605174	2.993670	3.040494
H	0.716073	2.594377	1.949998
H	-3.049122	2.718674	2.292784
H	-2.676216	0.998045	2.196281
H	-3.398797	1.815941	0.822604
H	-3.140420	3.328340	-0.781301
H	2.385331	0.083679	-1.661019
H	0.605446	-2.800314	-0.047596
H	3.816662	0.028057	0.171817
H	4.648122	-1.087948	2.216022
H	3.468003	-3.061527	3.122938
H	2.115209	-5.284596	-0.094019
H	-1.027872	-4.866499	2.782189
H	0.749944	-6.896921	-1.352850
H	-2.389411	-6.508772	1.526116
H	-1.505732	-7.521498	-0.551070

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	1.717110
Cl2	C14	1.719076
O3	C13	1.344455
O3	C15	1.424308
O4	C13	1.200276
O5	C20	1.357973
O5	C23	1.368956
N6	C17	1.148639
C7	C11	1.510407
C7	C8	1.499812
C7	C10	1.509184
C7	C9	1.516984
C8	H29	1.083909
C8	C12	1.467883
C8	C9	1.515761
C9	H30	1.084326
C9	C13	1.476916
C10	H32	1.091178
C10	H31	1.091534
C10	H33	1.086867
C11	H34	1.091190
C11	H35	1.090795
C11	H36	1.089325
C12	C14	1.327456
C12	H37	1.082883
C15	C17	1.464684
C15	C16	1.509165
C15	H38	1.094561
C16	C19	1.385892
C16	C18	1.390410
C18	C20	1.387517
C18	H39	1.083561
C19	C21	1.387547
C19	H40	1.081452
C20	C22	1.391130
C21	H41	1.081588
C21	C22	1.382603
C22	H42	1.082051
C23	C24	1.389070
C23	C25	1.385822
C24	C26	1.385519
C24	H43	1.082507
C25	C27	1.387070
C25	H44	1.082073
C26	H45	1.081736
C26	C28	1.387629
C27	H46	1.081946
C27	C28	1.386351
C28	H47	1.081387

Total SCF energy

	Value	Units
Total Energy	-2050.66203337	Eh
Nuclear Repulsion	2701.59254624	Eh
Electronic Energy	-4752.25457961	Eh
One Electron Energy	-8178.53822458	Eh
Two Electron Energy	3426.28364498	Eh
Potential Energy	-4095.19344135	Eh
Kinetic Energy	2044.53140798	Eh
Virial Ratio	2.00299855
Dispersion correction	-0.023407513	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.69399	-4.99711	-0.30312
y	-32.56925	32.31507	-0.25419
z	20.24820	-18.90561	1.34259
μ [Debye]			3.55764

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66203337	Eh
Final Single Point Energy	-2050.68544088
Nuclear Repulsion	2701.59254624	Eh
Dispersion correction	-0.023407513	Eh

Report data

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