Permethrin_trans_CONF485_gas

Title:	Permethrin_trans_CONF485_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417953
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_trans_CONF485_gas
Cl	4.098795	-3.367404	-3.100517
Cl	5.802328	-2.269635	-1.048266
O	-1.201804	-1.263501	-0.233514
O	-0.855980	-2.612319	-1.981976
O	-1.533064	3.305292	1.690286
C	1.051079	-4.046413	0.074120
C	1.843191	-3.227906	-0.904650
C	0.691170	-2.593145	-0.152742
C	1.646695	-4.377743	1.422252
C	0.179165	-5.151772	-0.470116
C	3.214958	-2.785666	-0.623384
C	-0.516896	-2.186953	-0.910000
C	4.226851	-2.806679	-1.482500
C	-2.376261	-0.737632	-0.845680
C	-2.874781	0.398087	-0.001922
C	-1.993597	1.368410	0.460865
C	-4.228986	0.515464	0.280773
C	-2.464078	2.434549	1.210292
C	-4.693383	1.593369	1.020925
C	-3.820028	2.556618	1.495217
C	-1.814625	4.637854	1.775808
C	-1.400975	5.304654	2.919923
C	-2.434621	5.328987	0.741974
C	-1.604309	6.672055	3.026345
C	-2.640089	6.694253	0.866048
C	-2.227971	7.372138	2.004445
H	1.626938	-3.440637	-1.945352
H	0.948245	-1.926387	0.662922
H	0.857912	-4.643307	2.127517
H	2.324478	-5.229161	1.343057
H	2.204247	-3.551182	1.861182
H	-0.676080	-5.325949	0.185551
H	-0.198730	-4.943818	-1.467713
H	0.753129	-6.078725	-0.516098
H	3.436874	-2.404608	0.365848
H	-2.146666	-0.393753	-1.858297
H	-3.137656	-1.516651	-0.936641
H	-0.932848	1.300468	0.255900
H	-4.923816	-0.237850	-0.068940
H	-5.748043	1.675263	1.247803
H	-4.187742	3.384411	2.087260
H	-0.916389	4.750882	3.713349
H	-2.748538	4.809517	-0.154408
H	-1.275780	7.190016	3.917830
H	-3.119886	7.232535	0.059213
H	-2.388094	8.438185	2.091955

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	1.717204
Cl2	C13	1.720204
O3	C12	1.333977
O3	C14	1.425003
O4	C12	1.202101
O5	C21	1.364666
O5	C18	1.362121
C6	C7	1.501794
C6	C9	1.510628
C6	C10	1.509386
C6	C8	1.514262
C7	C8	1.515071
C7	C11	1.468479
C7	H27	1.084011
C8	H28	1.084418
C8	C12	1.482516
C9	H31	1.089370
C9	H30	1.091134
C9	H29	1.090918
C10	H34	1.091234
C10	H33	1.086853
C10	H32	1.091641
C11	C13	1.327573
C11	H35	1.083066
C14	C15	1.500102
C14	H36	1.093782
C14	H37	1.093100
C15	C17	1.388368
C15	C16	1.390030
C16	C18	1.385513
C16	H38	1.082504
C17	C19	1.387577
C17	H39	1.082853
C18	C20	1.390929
C19	C20	1.384034
C19	H40	1.081891
C20	H41	1.082114
C21	C23	1.389558
C21	C22	1.387346
C22	C24	1.386527
C22	H42	1.082133
C23	C25	1.386204
C23	H43	1.082540
C24	C26	1.386849
C24	H44	1.082109
C25	C26	1.387558
C25	H45	1.082098
C26	H46	1.081551

Total SCF energy

	Value	Units
Total Energy	-1958.42663110	Eh
Nuclear Repulsion	2363.84490006	Eh
Electronic Energy	-4322.27153116	Eh
One Electron Energy	-7380.65353424	Eh
Two Electron Energy	3058.38200308	Eh
Potential Energy	-3911.03348039	Eh
Kinetic Energy	1952.60684928	Eh
Virial Ratio	2.00298052
Dispersion correction	-0.020398064	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.58918	31.68725	-0.90194
y	6.95698	-6.59452	0.36245
z	17.70546	-16.74774	0.95772
μ [Debye]			3.46850

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.4266311	Eh
Final Single Point Energy	-1958.44702916
Nuclear Repulsion	2363.84490006	Eh
Dispersion correction	-0.020398064	Eh

Report data

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