Cypermethrin_zeta_CONF32_gas

Title:	Cypermethrin_zeta_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421209
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_CONF32_gas
Cl	-3.588721	3.612042	1.359139
Cl	-3.342805	5.827114	-0.473453
O	1.852621	1.125879	-0.246915
O	0.103878	0.189605	0.791715
O	1.894573	-4.460340	0.362923
N	4.933685	1.775572	0.761693
C	-1.448834	1.136061	-1.745504
C	-1.664110	2.119087	-0.634361
C	-0.251717	1.714272	-1.017168
C	-1.880173	-0.293085	-1.515972
C	-1.618980	1.575151	-3.181176
C	-2.094620	3.501027	-0.878366
C	0.538980	0.921026	-0.055720
C	-2.900518	4.209554	-0.096799
C	2.744438	0.364438	0.566048
C	2.992141	-0.993147	-0.043876
C	3.968598	1.160958	0.663081
C	2.332352	-2.094416	0.482235
C	3.816554	-1.128407	-1.154404
C	2.488271	-3.337432	-0.119129
C	3.977529	-2.376069	-1.733117
C	3.310979	-3.480627	-1.227448
C	0.637204	-4.403983	0.896953
C	0.392041	-5.179924	2.019933
C	-0.380792	-3.655180	0.319998
C	-0.882017	-5.209220	2.565369
C	-1.647047	-3.686537	0.882278
C	-1.905730	-4.461633	2.003149
H	-2.012430	1.680006	0.293418
H	0.326152	2.438169	-1.580336
H	-1.260715	-0.980664	-2.095623
H	-2.911210	-0.417546	-1.850805
H	-1.829437	-0.590969	-0.471835
H	-1.218106	2.568412	-3.379071
H	-2.674478	1.582619	-3.457420
H	-1.104444	0.882948	-3.848912
H	-1.725235	4.001473	-1.764579
H	2.339304	0.253285	1.576449
H	1.688682	-1.979790	1.344799
H	4.338878	-0.271158	-1.559701
H	4.623142	-2.491265	-2.593142
H	3.428009	-4.455959	-1.680954
H	1.196514	-5.758403	2.454549
H	-0.192432	-3.050353	-0.557587
H	-1.070813	-5.816762	3.440407
H	-2.438470	-3.100719	0.433490
H	-2.896949	-4.482439	2.434884

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	1.717673
Cl2	C14	1.718716
O3	C13	1.343195
O3	C15	1.426898
O4	C13	1.201015
O5	C20	1.358593
O5	C23	1.367238
N6	C17	1.148420
C7	C9	1.515879
C7	C11	1.510928
C7	C8	1.499107
C7	C10	1.510363
C8	C9	1.518312
C8	C12	1.467868
C8	H29	1.083925
C9	H30	1.084028
C9	C13	1.476084
C10	H33	1.086983
C10	H32	1.091165
C10	H31	1.092011
C11	H36	1.090763
C11	H34	1.089234
C11	H35	1.091074
C12	C14	1.327527
C12	H37	1.082712
C15	C16	1.508775
C15	C17	1.463703
C15	H38	1.094257
C16	C19	1.389685
C16	C18	1.387410
C18	H39	1.082343
C18	C20	1.389618
C19	H40	1.082573
C19	C21	1.384732
C20	C22	1.387705
C21	H41	1.081540
C21	C22	1.385655
C22	H42	1.081959
C23	C24	1.386821
C23	C25	1.389208
C24	H43	1.081992
C24	C26	1.386212
C25	C27	1.385837
C25	H44	1.082336
C26	H45	1.081870
C26	C28	1.386710
C27	H46	1.082102
C27	C28	1.387099
C28	H47	1.081362

Total SCF energy

	Value	Units
Total Energy	-2050.66127958	Eh
Nuclear Repulsion	2763.35962187	Eh
Electronic Energy	-4814.02090145	Eh
One Electron Energy	-8301.75319037	Eh
Two Electron Energy	3487.73228892	Eh
Potential Energy	-4095.19438445	Eh
Kinetic Energy	2044.53310487	Eh
Virial Ratio	2.00299735
Dispersion correction	-0.025012743	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.91281	-6.91660	-1.00379
y	-31.66430	30.72836	-0.93595
z	-13.51330	12.42291	-1.09039
μ [Debye]			4.45543

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66127958	Eh
Final Single Point Energy	-2050.68629232
Nuclear Repulsion	2763.35962187	Eh
Dispersion correction	-0.025012743	Eh

Report data

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