Cypermethrin_zeta_CONF208_gas

Title:	Cypermethrin_zeta_CONF208_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421240
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_CONF208_gas
Cl	-1.137267	6.267277	0.521401
Cl	-2.936897	6.415255	-1.727921
O	1.038495	0.478453	-1.411455
O	1.498810	1.776139	0.352873
O	0.644774	-4.514246	-0.033356
N	2.985640	-0.978733	-3.658203
C	-1.641775	1.911718	0.489391
C	-1.086110	3.187577	-0.072492
C	-0.664662	1.862925	-0.669904
C	-1.209111	1.506291	1.876980
C	-3.064087	1.513603	0.175712
C	-1.896312	4.103834	-0.885993
C	0.727172	1.404521	-0.487813
C	-1.973503	5.417538	-0.714249
C	2.309890	-0.148985	-1.275434
C	2.243954	-1.286812	-0.286610
C	2.672971	-0.612240	-2.615690
C	1.475023	-2.404405	-0.578880
C	2.904282	-1.187573	0.929550
C	1.378687	-3.435782	0.343658
C	2.804256	-2.226031	1.842077
C	2.048312	-3.352267	1.560528
C	0.119524	-5.348900	0.915025
C	-0.774409	-4.878224	1.867980
C	0.459069	-6.691041	0.864357
C	-1.326200	-5.766974	2.776787
C	-0.106828	-7.572273	1.774192
C	-0.996509	-7.114567	2.733928
H	-0.331768	3.658910	0.547321
H	-1.100597	1.595598	-1.626118
H	-0.215818	1.863410	2.135270
H	-1.214219	0.419887	1.982449
H	-1.909311	1.913320	2.608065
H	-3.760116	2.040780	0.830020
H	-3.200367	0.443389	0.336690
H	-3.354229	1.725749	-0.852613
H	-2.476087	3.689906	-1.701789
H	3.064994	0.575910	-0.956420
H	0.955965	-2.493938	-1.525788
H	3.483605	-0.305406	1.166006
H	3.323386	-2.161123	2.788762
H	1.989357	-4.157623	2.280578
H	-1.039682	-3.828939	1.894924
H	1.154209	-7.038144	0.111363
H	-2.024663	-5.403552	3.518876
H	0.154670	-8.621175	1.732024
H	-1.434433	-7.803823	3.443079

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	1.717026
Cl2	C14	1.717876
O3	C13	1.344484
O3	C15	1.424298
O4	C13	1.200116
O5	C20	1.357885
O5	C23	1.368196
N6	C17	1.148439
C7	C8	1.500764
C7	C9	1.516936
C7	C10	1.508964
C7	C11	1.509921
C8	H29	1.084138
C8	C12	1.468924
C8	C9	1.513018
C9	H30	1.084365
C9	C13	1.476649
C10	H31	1.086682
C10	H32	1.091523
C10	H33	1.091072
C11	H36	1.089330
C11	H35	1.090800
C11	H34	1.091096
C12	C14	1.327129
C12	H37	1.083051
C15	C17	1.463803
C15	H38	1.094269
C15	C16	1.508897
C16	C19	1.387417
C16	C18	1.387693
C18	C20	1.387118
C18	H39	1.083546
C19	C21	1.386040
C19	H40	1.081548
C20	C22	1.391454
C21	H41	1.081629
C21	C22	1.385326
C22	H42	1.081918
C23	C25	1.385352
C23	C24	1.388804
C24	H43	1.082633
C24	C26	1.385742
C25	C27	1.387303
C25	H44	1.081989
C26	C28	1.387999
C26	H45	1.081953
C27	H46	1.081829
C27	C28	1.386406
C28	H47	1.081548

Total SCF energy

	Value	Units
Total Energy	-2050.66156967	Eh
Nuclear Repulsion	2673.27960570	Eh
Electronic Energy	-4723.94117537	Eh
One Electron Energy	-8121.68422460	Eh
Two Electron Energy	3397.74304924	Eh
Potential Energy	-4095.20369229	Eh
Kinetic Energy	2044.54212262	Eh
Virial Ratio	2.00299306
Dispersion correction	-0.023137137	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.66387	0.70841	-0.95546
y	-39.54211	38.63919	-0.90293
z	17.88912	-16.15413	1.73499
μ [Debye]			5.53294

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66156967	Eh
Final Single Point Energy	-2050.68470681
Nuclear Repulsion	2673.2796057	Eh
Dispersion correction	-0.023137137	Eh

Report data

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