Cypermethrin_CONF413_gas

Title:	Cypermethrin_CONF413_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456709
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_CONF413_gas
Cl	-1.675094	-2.337390	2.450320
Cl	-4.228026	-3.674279	2.258114
O	1.039968	-1.142966	-0.283971
O	1.970534	-3.018894	0.497872
O	-0.197737	3.638630	-1.071027
N	2.151899	-0.063672	2.723515
C	-0.338435	-4.413560	-1.128930
C	-0.707550	-4.306950	0.311168
C	-0.241052	-3.070251	-0.424033
C	0.905934	-5.179271	-1.507993
C	-1.441425	-4.515714	-2.155696
C	-2.108544	-4.380933	0.780744
C	1.039575	-2.463683	-0.016396
C	-2.605307	-3.570983	1.706859
C	2.178065	-0.404810	0.127913
C	2.144500	0.936544	-0.559393
C	2.159183	-0.234138	1.587604
C	0.997844	1.716385	-0.496451
C	3.267349	1.394667	-1.231368
C	0.974236	2.953823	-1.119971
C	3.235586	2.638711	-1.844797
C	2.096114	3.422512	-1.798518
C	-0.192184	5.006194	-1.074041
C	-1.047409	5.651315	-1.954052
C	0.595500	5.732576	-0.189799
C	-1.117057	7.036437	-1.945202
C	0.523254	7.116529	-0.198585
C	-0.329783	7.774231	-1.074095
H	0.027178	-4.705819	1.006708
H	-1.007665	-2.353668	-0.695134
H	1.333765	-4.788750	-2.433122
H	0.652905	-6.226649	-1.680385
H	1.675224	-5.144689	-0.741049
H	-1.096526	-4.150211	-3.123827
H	-2.325584	-3.939210	-1.881943
H	-1.749175	-5.554849	-2.286675
H	-2.760324	-5.145075	0.374207
H	3.100778	-0.935007	-0.129060
H	0.116716	1.374367	0.031894
H	4.162710	0.788017	-1.278903
H	4.106650	2.999894	-2.374853
H	2.079134	4.385980	-2.290636
H	-1.656976	5.067379	-2.631270
H	1.252341	5.223170	0.504388
H	-1.788364	7.539056	-2.629289
H	1.133329	7.683353	0.492383
H	-0.384287	8.854347	-1.072102

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	1.714579
Cl2	C14	1.716907
O3	C13	1.347550
O3	C15	1.417670
O4	C13	1.199756
O5	C23	1.367579
O5	C20	1.358262
N6	C17	1.148654
C7	C9	1.520145
C7	C8	1.490468
C7	C11	1.510388
C7	C10	1.509456
C8	C9	1.512470
C8	C12	1.479446
C8	H29	1.087519
C9	H30	1.083828
C9	C13	1.474482
C10	H32	1.091212
C10	H31	1.091517
C10	H33	1.086833
C11	H34	1.090791
C11	H35	1.090429
C11	H36	1.091635
C12	C14	1.326831
C12	H37	1.083514
C15	H38	1.094780
C15	C17	1.469756
C15	C16	1.507563
C16	C18	1.388140
C16	C19	1.386440
C18	C20	1.385853
C18	H39	1.082826
C19	H40	1.082569
C19	C21	1.387425
C20	C22	1.392374
C21	H41	1.081742
C21	C22	1.383793
C22	H42	1.082007
C23	C24	1.386366
C23	C25	1.389230
C24	C26	1.386900
C24	H43	1.082209
C25	C27	1.385865
C25	H44	1.082973
C26	C28	1.386711
C26	H45	1.082245
C27	H46	1.082090
C27	C28	1.388078
C28	H47	1.081492

Total SCF energy

	Value	Units
Total Energy	-2050.65900763	Eh
Nuclear Repulsion	2705.91913783	Eh
Electronic Energy	-4756.57814546	Eh
One Electron Energy	-8187.54630718	Eh
Two Electron Energy	3430.96816172	Eh
Potential Energy	-4095.18771952	Eh
Kinetic Energy	2044.52871189	Eh
Virial Ratio	2.00299839
Dispersion correction	-0.023481954	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.68793	-14.76324	-0.07530
y	8.79477	-8.52047	0.27430
z	-27.66107	25.43618	-2.22488
μ [Debye]			5.70124

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65900763	Eh
Final Single Point Energy	-2050.68248958
Nuclear Repulsion	2705.91913783	Eh
Dispersion correction	-0.023481954	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License