Cypermethrin_zeta_CONF152_gas

Title:	Cypermethrin_zeta_CONF152_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421267
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_CONF152_gas
Cl	-1.473228	5.880832	-1.265128
Cl	-4.096312	4.987116	-2.065117
O	0.706611	-0.072866	-1.041318
O	1.615246	1.829621	-0.288394
O	1.910537	-4.260532	2.002022
N	1.777602	-2.242572	-3.300794
C	-1.150920	2.134854	1.140003
C	-1.147602	2.967115	-0.108343
C	-0.754956	1.503702	-0.180965
C	-0.113032	2.437121	2.194003
C	-2.463005	1.671256	1.726927
C	-2.385819	3.395592	-0.771906
C	0.645554	1.151058	-0.489065
C	-2.610223	4.594855	-1.295289
C	2.009160	-0.600050	-1.283049
C	2.538718	-1.288989	-0.050007
C	1.864321	-1.522359	-2.410579
C	1.959624	-2.483262	0.366194
C	3.553520	-0.699903	0.686609
C	2.402815	-3.085695	1.533993
C	3.997203	-1.320790	1.846604
C	3.426821	-2.503776	2.276359
C	0.700925	-4.717146	1.549135
C	0.664323	-5.920244	0.864154
C	-0.466121	-4.012555	1.812245
C	-0.557242	-6.426807	0.443766
C	-1.678796	-4.524031	1.379226
C	-1.729306	-5.730680	0.695045
H	-0.314582	3.656351	-0.186502
H	-1.486814	0.825580	-0.605312
H	-0.518769	3.159775	2.903644
H	0.803496	2.852609	1.784775
H	0.146435	1.535512	2.751715
H	-2.301267	0.811834	2.378974
H	-3.190721	1.373457	0.973297
H	-2.913493	2.464125	2.325866
H	-3.192100	2.677971	-0.860297
H	2.694997	0.195900	-1.588347
H	1.177288	-2.941851	-0.226418
H	3.986570	0.238438	0.367942
H	4.791406	-0.871427	2.427287
H	3.767098	-2.988635	3.181855
H	1.585146	-6.453229	0.667608
H	-0.424834	-3.075773	2.353396
H	-0.588130	-7.367049	-0.090290
H	-2.590420	-3.978286	1.583244
H	-2.678783	-6.126562	0.361298

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	1.716801
Cl2	C14	1.719001
O3	C13	1.344136
O3	C15	1.425830
O4	C13	1.200425
O5	C20	1.357067
O5	C23	1.369950
N6	C17	1.148351
C7	C10	1.509799
C7	C9	1.516607
C7	C8	1.500346
C7	C11	1.510288
C8	C9	1.516912
C8	H29	1.084010
C8	C12	1.468703
C9	H30	1.084221
C9	C13	1.476723
C10	H32	1.086334
C10	H33	1.091451
C10	H31	1.091074
C11	H36	1.091013
C11	H35	1.089134
C11	H34	1.090839
C12	C14	1.327599
C12	H37	1.082997
C15	C16	1.508463
C15	H38	1.094128
C15	C17	1.463884
C16	C19	1.385442
C16	C18	1.390993
C18	H39	1.083302
C18	C20	1.386758
C19	C21	1.388504
C19	H40	1.081464
C20	C22	1.392238
C21	H41	1.081609
C21	C22	1.381840
C22	H42	1.082035
C23	C24	1.384913
C23	C25	1.388406
C24	H43	1.081951
C24	C26	1.387643
C25	C27	1.385530
C25	H44	1.082640
C26	H45	1.081769
C26	C28	1.386170
C27	H46	1.081905
C27	C28	1.388041
C28	H47	1.081488

Total SCF energy

	Value	Units
Total Energy	-2050.66147430	Eh
Nuclear Repulsion	2723.22792416	Eh
Electronic Energy	-4773.88939846	Eh
One Electron Energy	-8221.62995922	Eh
Two Electron Energy	3447.74056076	Eh
Potential Energy	-4095.19474867	Eh
Kinetic Energy	2044.53327437	Eh
Virial Ratio	2.00299736
Dispersion correction	-0.023507724	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.43349	-6.94531	-0.51182
y	-27.76922	27.59164	-0.17758
z	23.31994	-21.74397	1.57596
μ [Debye]			4.23585

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.6614743	Eh
Final Single Point Energy	-2050.68498202
Nuclear Repulsion	2723.22792416	Eh
Dispersion correction	-0.023507724	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License