Permethrin_trans_CONF339_gas

Title:	Permethrin_trans_CONF339_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461209
Program:	Orca 5.0.3 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_trans_CONF339_gas
Cl	1.967221	-0.594506	-1.112970
Cl	4.774074	-1.285406	-1.154793
O	-1.281596	-2.237158	0.806805
O	-1.439594	-2.959950	-1.307664
O	-0.832715	3.003545	1.563446
C	0.971675	-4.794678	-0.449374
C	1.431337	-3.611005	-1.231460
C	0.533004	-3.402836	-0.033414
C	1.947976	-5.464577	0.488356
C	-0.002743	-5.754593	-1.086077
C	2.827724	-3.124975	-1.196646
C	-0.824936	-2.867408	-0.276933
C	3.146937	-1.837773	-1.158232
C	-2.476171	-1.461078	0.671215
C	-2.135607	-0.085627	0.174042
C	-1.692520	0.874244	1.077003
C	-2.202957	0.226453	-1.178716
C	-1.308494	2.128829	0.632142
C	-1.814255	1.484052	-1.616422
C	-1.359692	2.439300	-0.722027
C	-1.203596	4.315018	1.531301
C	-0.266611	5.241274	1.968815
C	-2.471019	4.729841	1.139235
C	-0.601222	6.585080	2.015977
C	-2.787111	6.079486	1.181201
C	-1.858991	7.013002	1.617577
H	0.925648	-3.463982	-2.182720
H	1.007085	-3.022648	0.864045
H	1.415728	-5.983498	1.286612
H	2.546281	-6.206398	-0.044125
H	2.633740	-4.757901	0.956436
H	-0.690073	-5.264296	-1.770491
H	0.542579	-6.515905	-1.646735
H	-0.593807	-6.266999	-0.324928
H	3.637570	-3.844037	-1.235445
H	-3.192918	-1.958029	0.016633
H	-2.900251	-1.417955	1.674062
H	-1.634680	0.649610	2.135615
H	-2.540204	-0.516720	-1.888300
H	-1.855163	1.722588	-2.671108
H	-1.048090	3.414206	-1.074070
H	0.714405	4.901077	2.273324
H	-3.208919	4.010552	0.808568
H	0.132150	7.302497	2.359789
H	-3.774292	6.399358	0.874435
H	-2.114440	8.063536	1.649537

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	C13	1.714494
Cl2	C13	1.718341
O3	C12	1.334257
O3	C14	1.430977
O4	C12	1.203651
O5	C21	1.363286
O5	C18	1.363386
C6	C9	1.510386
C6	C7	1.491318
C6	C10	1.508747
C6	C8	1.517458
C7	H27	1.087305
C7	C11	1.478964
C7	C8	1.511837
C8	C12	1.479860
C8	H28	1.083849
C9	H31	1.090304
C9	H30	1.091697
C9	H29	1.090770
C10	H33	1.091471
C10	H32	1.086847
C10	H34	1.091451
C11	C13	1.326748
C11	H35	1.083700
C14	C15	1.501676
C14	H37	1.089681
C14	H36	1.090488
C15	C16	1.390330
C15	C17	1.389922
C16	H38	1.083727
C16	C18	1.385410
C17	C19	1.387167
C17	H39	1.081458
C18	C20	1.390247
C19	H40	1.082098
C19	C20	1.385305
C20	H41	1.082346
C21	C23	1.390020
C21	C22	1.388276
C22	C24	1.385642
C22	H42	1.082059
C23	C25	1.386801
C23	H43	1.082226
C24	H44	1.082002
C24	C26	1.387019
C25	C26	1.386825
C25	H45	1.082104
C26	H46	1.081618

Total SCF energy

	Value	Units
Total Energy	-1958.42472637	Eh
Nuclear Repulsion	2516.56398494	Eh
Electronic Energy	-4474.98871132	Eh
One Electron Energy	-7686.67642182	Eh
Two Electron Energy	3211.68771050	Eh
Potential Energy	-3911.04801041	Eh
Kinetic Energy	1952.62328404	Eh
Virial Ratio	2.00297110
Dispersion correction	-0.023423782	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.55834	19.37988	-0.17846
y	-9.06518	8.76463	-0.30055
z	5.76424	-5.52059	0.24365
μ [Debye]			1.08300

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42472637	Eh
Final Single Point Energy	-1958.44815016
Nuclear Repulsion	2516.56398494	Eh
Dispersion correction	-0.023423782	Eh

Report data

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