Cypermethrin_zeta_CONF61_gas

Title:	Cypermethrin_zeta_CONF61_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458016
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_zeta_CONF61_gas
Cl	-2.064658	-0.028730	-0.650481
Cl	-4.271233	1.017583	0.883938
O	2.051515	2.068699	-0.449007
O	2.333183	2.288409	1.757161
O	0.054360	-2.525601	-1.028006
N	4.030362	1.192817	-2.949067
C	-0.178785	4.143734	-0.246821
C	-0.745610	2.761305	-0.162367
C	0.372857	3.183309	0.784682
C	0.599598	4.522423	-1.485202
C	-0.957224	5.308445	0.320958
C	-2.074360	2.456765	0.383191
C	1.677362	2.489788	0.774623
C	-2.712602	1.303833	0.218526
C	3.136243	1.152371	-0.494912
C	2.685073	-0.233579	-0.102489
C	3.624494	1.184458	-1.874914
C	1.579609	-0.787871	-0.731206
C	3.341402	-0.924375	0.903745
C	1.127803	-2.042396	-0.351094
C	2.893869	-2.186501	1.261813
C	1.791909	-2.753824	0.643729
C	-0.750785	-3.473887	-0.456252
C	-1.352649	-3.261724	0.777194
C	-1.000284	-4.630299	-1.177148
C	-2.208251	-4.225043	1.286825
C	-1.866710	-5.582196	-0.659822
C	-2.469063	-5.386476	0.573205
H	-0.424657	2.097998	-0.956392
H	0.070043	3.396807	1.803235
H	1.381175	5.245199	-1.245966
H	-0.074069	4.992855	-2.203250
H	1.065041	3.676160	-1.981884
H	-1.721983	5.639887	-0.383388
H	-0.289233	6.150417	0.506431
H	-1.449091	5.078834	1.265881
H	-2.582346	3.212464	0.969084
H	3.950675	1.479210	0.159228
H	1.057570	-0.257352	-1.518017
H	4.186629	-0.479315	1.411572
H	3.404980	-2.737471	2.039519
H	1.455593	-3.739591	0.936243
H	-1.163750	-2.349397	1.327914
H	-0.525341	-4.774010	-2.138664
H	-2.681886	-4.059630	2.245379
H	-2.066310	-6.482763	-1.225033
H	-3.142801	-6.131200	0.974581

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	1.717769
Cl2	C14	1.718733
O3	C15	1.420704
O3	C13	1.347062
O4	C13	1.198347
O5	C20	1.357931
O5	C23	1.369090
N6	C17	1.148305
C7	C11	1.511586
C7	C8	1.496507
C7	C9	1.513514
C7	C10	1.510918
C8	H29	1.083265
C8	C12	1.468317
C8	C9	1.525109
C9	C13	1.477432
C9	H30	1.083849
C10	H32	1.091204
C10	H31	1.091101
C10	H33	1.086044
C11	H35	1.090655
C11	H36	1.089740
C11	H34	1.091244
C12	H37	1.082775
C12	C14	1.328051
C15	C17	1.464180
C15	H38	1.094542
C15	C16	1.509439
C16	C18	1.387291
C16	C19	1.385812
C18	C20	1.386523
C18	H39	1.083073
C19	H40	1.081839
C19	C21	1.386168
C20	C22	1.391704
C21	C22	1.384991
C21	H41	1.081494
C22	H42	1.081855
C23	C25	1.385363
C23	C24	1.388756
C24	C26	1.385555
C24	H43	1.082273
C25	H44	1.082006
C25	C27	1.387238
C26	C28	1.387877
C26	H45	1.081904
C27	C28	1.386179
C27	H46	1.081815
C28	H47	1.081499

Total SCF energy

	Value	Units
Total Energy	-2050.65725639	Eh
Nuclear Repulsion	2890.97705498	Eh
Electronic Energy	-4941.63431137	Eh
One Electron Energy	-8557.31665210	Eh
Two Electron Energy	3615.68234073	Eh
Potential Energy	-4095.20242032	Eh
Kinetic Energy	2044.54516393	Eh
Virial Ratio	2.00298946
Dispersion correction	-0.027114420	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.68794	-10.54115	-0.85321
y	7.78529	-7.69308	0.09222
z	2.42525	-1.37361	1.05165
μ [Debye]			3.45014

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65725639	Eh
Final Single Point Energy	-2050.68437081
Nuclear Repulsion	2890.97705498	Eh
Dispersion correction	-0.027114420	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License