Cypermethrin_CONF96_gas

Title:	Cypermethrin_CONF96_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456749
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_CONF96_gas
Cl	-3.103195	-0.081630	0.008439
Cl	-4.439967	-1.482391	-2.131617
O	1.507781	-1.419308	0.672332
O	2.538565	-2.489012	-0.999617
O	0.927331	3.748780	-0.432983
N	2.648590	-0.057568	3.458294
C	-0.520345	-3.743523	0.481005
C	-1.060736	-2.457743	-0.075033
C	0.268158	-2.994429	-0.573325
C	-0.083963	-3.760087	1.926561
C	-1.110912	-5.062550	0.039382
C	-2.205528	-2.412355	-0.992428
C	1.552600	-2.296378	-0.344774
C	-3.122683	-1.453279	-1.029410
C	2.684030	-0.652235	0.914128
C	2.713103	0.581485	0.047222
C	2.652098	-0.322532	2.340770
C	1.780294	1.592843	0.262051
C	3.635355	0.672646	-0.980820
C	1.785895	2.707634	-0.562603
C	3.631961	1.796776	-1.796733
C	2.716918	2.810203	-1.594776
C	-0.037723	3.714476	0.542017
C	-1.273826	3.152271	0.263402
C	0.224964	4.283581	1.778097
C	-2.262123	3.175544	1.236220
C	-0.769589	4.296368	2.744494
C	-2.013148	3.743403	2.477055
H	-0.984440	-1.612368	0.597225
H	0.260960	-3.462082	-1.551379
H	0.726333	-4.475336	2.078505
H	-0.920066	-4.073542	2.553456
H	0.248816	-2.791700	2.290617
H	-2.034845	-5.271245	0.581016
H	-0.412425	-5.874187	0.246991
H	-1.334513	-5.098867	-1.026218
H	-2.325222	-3.219255	-1.704521
H	3.578760	-1.254279	0.729877
H	1.065780	1.510317	1.072100
H	4.340747	-0.128220	-1.155452
H	4.348991	1.879607	-2.602176
H	2.711342	3.688075	-2.227307
H	-1.461660	2.710506	-0.706577
H	1.196321	4.717637	1.975759
H	-3.235226	2.755181	1.019187
H	-0.569810	4.741157	3.710044
H	-2.787793	3.758755	3.231732

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	1.720154
Cl2	C14	1.717831
O3	C15	1.424931
O3	C13	1.343788
O4	C13	1.199189
O5	C20	1.355699
O5	C23	1.372272
N6	C17	1.148511
C7	C10	1.510078
C7	C8	1.501476
C7	C11	1.511169
C7	C9	1.514758
C8	C12	1.467727
C8	H29	1.082779
C8	C9	1.517329
C9	C13	1.479629
C9	H30	1.084131
C10	H32	1.091018
C10	H33	1.086762
C10	H31	1.091443
C11	H35	1.090752
C11	H36	1.089413
C11	H34	1.091134
C12	H37	1.082816
C12	C14	1.327542
C15	C17	1.464592
C15	H38	1.094051
C15	C16	1.508123
C16	C18	1.392526
C16	C19	1.384099
C18	C20	1.386667
C18	H39	1.083291
C19	C21	1.389026
C19	H40	1.081416
C20	C22	1.393810
C21	H41	1.081541
C21	C22	1.380263
C22	H42	1.082029
C23	C25	1.385922
C23	C24	1.386236
C24	H43	1.082265
C24	C26	1.386956
C25	H44	1.082132
C25	C27	1.386803
C26	H45	1.082006
C26	C28	1.387128
C27	C28	1.386987
C27	H46	1.081682
C28	H47	1.081595

Total SCF energy

	Value	Units
Total Energy	-2050.65935648	Eh
Nuclear Repulsion	2861.39181596	Eh
Electronic Energy	-4912.05117244	Eh
One Electron Energy	-8498.09257941	Eh
Two Electron Energy	3586.04140697	Eh
Potential Energy	-4095.19118344	Eh
Kinetic Energy	2044.53182696	Eh
Virial Ratio	2.00299703
Dispersion correction	-0.025898148	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.86236	-14.29179	-0.42943
y	-9.35449	8.73536	-0.61913
z	9.38194	-9.87461	-0.49267
μ [Debye]			2.28825

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65935648	Eh
Final Single Point Energy	-2050.68525462
Nuclear Repulsion	2861.39181596	Eh
Dispersion correction	-0.025898148	Eh

Report data

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