Cypermethrin_CONF43_gas

Title:	Cypermethrin_CONF43_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456710
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_CONF43_gas
Cl	-2.336718	0.220875	1.487854
Cl	-4.522784	-0.226809	-0.339590
O	1.866293	-1.779435	0.218509
O	2.094217	-1.854955	-2.003112
O	0.825084	3.186211	0.720581
N	3.906938	-1.408569	2.787162
C	-0.546234	-3.618659	-0.147012
C	-0.977944	-2.191511	0.008107
C	0.042428	-2.562131	-1.058490
C	0.256482	-4.244912	0.968663
C	-1.462829	-4.613163	-0.821738
C	-2.302575	-1.705349	-0.394537
C	1.425479	-2.045071	-1.027082
C	-2.953665	-0.700289	0.180428
C	3.113470	-1.110479	0.315200
C	2.986232	0.353479	-0.033408
C	3.544868	-1.283915	1.704380
C	1.946738	1.098105	0.507660
C	3.897810	0.946115	-0.893125
C	1.827110	2.437856	0.176923
C	3.778109	2.292135	-1.202748
C	2.738723	3.041807	-0.676761
C	-0.436731	3.080861	0.210974
C	-1.434512	3.745413	0.914462
C	-0.742834	2.376950	-0.946147
C	-2.738398	3.705077	0.454483
C	-2.057952	2.342932	-1.389316
C	-3.060227	3.002282	-0.698440
H	-0.561454	-1.693456	0.874693
H	-0.325552	-2.594360	-2.077677
H	0.951252	-4.989972	0.577135
H	-0.420628	-4.756997	1.653881
H	0.826076	-3.527115	1.551944
H	-1.983918	-4.202378	-1.685832
H	-2.215256	-4.978372	-0.121140
H	-0.889542	-5.472230	-1.172692
H	-2.803208	-2.195445	-1.220135
H	3.859960	-1.581493	-0.332835
H	1.225617	0.650821	1.181505
H	4.695952	0.357943	-1.327121
H	4.489040	2.756325	-1.872498
H	2.629564	4.090157	-0.920887
H	-1.178468	4.289400	1.814214
H	0.023429	1.856581	-1.504924
H	-3.510994	4.223315	1.006991
H	-2.294285	1.788761	-2.288106
H	-4.081772	2.964099	-1.049358

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	1.714214
Cl2	C14	1.719516
O3	C15	1.418556
O3	C13	1.347730
O4	C13	1.198328
O5	C20	1.363692
O5	C23	1.364908
N6	C17	1.148499
C7	C8	1.499062
C7	C11	1.511436
C7	C9	1.514453
C7	C10	1.510390
C8	H29	1.082818
C8	C12	1.467352
C8	C9	1.521889
C9	H30	1.084062
C9	C13	1.476878
C10	H31	1.091382
C10	H33	1.086226
C10	H32	1.090978
C11	H34	1.089466
C11	H36	1.090790
C11	H35	1.091037
C12	H37	1.082792
C12	C14	1.328401
C15	C16	1.510262
C15	C17	1.464925
C15	H38	1.095012
C16	C19	1.386112
C16	C18	1.388442
C18	C20	1.385146
C18	H39	1.083580
C19	C21	1.386349
C19	H40	1.082280
C20	C22	1.387289
C21	H41	1.081416
C21	C22	1.385277
C22	H42	1.081920
C23	C24	1.389997
C23	C25	1.388567
C24	H43	1.082143
C24	C26	1.383230
C25	C27	1.388197
C25	H44	1.081746
C26	H45	1.082008
C26	C28	1.388066
C27	H46	1.082027
C27	C28	1.384416
C28	H47	1.080812

Total SCF energy

	Value	Units
Total Energy	-2050.65650459	Eh
Nuclear Repulsion	2965.65561315	Eh
Electronic Energy	-5016.31211774	Eh
One Electron Energy	-8706.66529059	Eh
Two Electron Energy	3690.35317285	Eh
Potential Energy	-4095.21080449	Eh
Kinetic Energy	2044.55429990	Eh
Virial Ratio	2.00298461
Dispersion correction	-0.030017714	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.97306	-9.55154	-0.57848
y	-12.65372	12.18088	-0.47284
z	-8.37536	7.21916	-1.15620
μ [Debye]			3.49903

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65650459	Eh
Final Single Point Energy	-2050.68652231
Nuclear Repulsion	2965.65561315	Eh
Dispersion correction	-0.030017714	Eh

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