Permethrin_trans_CONF85_gas

Title:	Permethrin_trans_CONF85_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417916
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_CONF85_gas
Cl	2.564966	-5.171606	0.826673
Cl	4.363781	-5.403547	-1.417044
O	-1.304119	-0.866396	-2.120801
O	-1.246522	-2.035030	-0.213332
O	-0.966880	3.356712	0.491886
C	1.761339	-0.998166	-0.495567
C	1.640811	-2.498143	-0.549604
C	0.770916	-1.647893	-1.440428
C	2.947346	-0.316814	-1.135843
C	1.284413	-0.298221	0.754466
C	2.684605	-3.341322	-1.145001
C	-0.682932	-1.569927	-1.164515
C	3.136227	-4.482526	-0.639270
C	-2.659404	-0.516509	-1.865257
C	-2.778924	0.478702	-0.742701
C	-1.862678	1.516991	-0.635760
C	-3.808388	0.377779	0.182543
C	-1.958793	2.426460	0.406549
C	-3.913022	1.307723	1.205115
C	-2.989114	2.332018	1.334624
C	-1.217995	4.587626	1.025851
C	-0.312480	5.081587	1.952459
C	-2.302913	5.355527	0.620632
C	-0.491618	6.354545	2.472559
C	-2.475632	6.622121	1.155931
C	-1.574599	7.127377	2.082632
H	1.116523	-2.936285	0.291758
H	1.034578	-1.587985	-2.491176
H	3.813094	-0.348915	-0.472450
H	3.240446	-0.765846	-2.084096
H	2.717796	0.731457	-1.332644
H	2.100339	-0.245704	1.477310
H	0.970915	0.724190	0.534081
H	0.449828	-0.803406	1.235040
H	3.131983	-3.020760	-2.077835
H	-3.013383	-0.085745	-2.802983
H	-3.260671	-1.403964	-1.655238
H	-1.051274	1.619740	-1.346064
H	-4.515222	-0.439667	0.120110
H	-4.709986	1.220224	1.931504
H	-3.064419	3.033593	2.154876
H	0.527920	4.470834	2.254920
H	-3.003442	4.970567	-0.109433
H	0.218153	6.738897	3.193012
H	-3.319292	7.220563	0.838336
H	-1.714219	8.117729	2.494067

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	1.717603
Cl2	C13	1.720494
O3	C12	1.339893
O3	C14	1.422857
O4	C12	1.199460
O5	C21	1.365037
O5	C18	1.362550
C6	C7	1.505782
C6	C8	1.515205
C6	C10	1.509955
C6	C9	1.510234
C7	H27	1.083853
C7	C11	1.467976
C7	C8	1.507717
C8	C12	1.481850
C8	H28	1.084978
C9	H30	1.089367
C9	H31	1.091007
C9	H29	1.091165
C10	H32	1.091328
C10	H33	1.091868
C10	H34	1.087518
C11	C13	1.327431
C11	H35	1.083091
C14	C15	1.504946
C14	H36	1.090958
C14	H37	1.092340
C15	C16	1.388880
C15	C17	1.387825
C16	H38	1.083266
C16	C18	1.386643
C17	C19	1.386145
C17	H39	1.082465
C18	C20	1.389893
C19	H40	1.081873
C19	C20	1.385481
C20	H41	1.081985
C21	C23	1.389576
C21	C22	1.386563
C22	C24	1.386729
C22	H42	1.082023
C23	H43	1.082557
C23	C25	1.385871
C24	H44	1.081921
C24	C26	1.386420
C25	C26	1.387775
C25	H45	1.082017
C26	H46	1.081466

Total SCF energy

	Value	Units
Total Energy	-1958.42549144	Eh
Nuclear Repulsion	2461.98149981	Eh
Electronic Energy	-4420.40699125	Eh
One Electron Energy	-7577.16785203	Eh
Two Electron Energy	3156.76086078	Eh
Potential Energy	-3911.04666918	Eh
Kinetic Energy	1952.62117774	Eh
Virial Ratio	2.00297258
Dispersion correction	-0.023201467	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.29795	16.85518	-0.44277
y	39.93889	-38.54751	1.39138
z	3.10012	-3.40146	-0.30134
μ [Debye]			3.78958

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42549144	Eh
Final Single Point Energy	-1958.44869291
Nuclear Repulsion	2461.98149981	Eh
Dispersion correction	-0.023201467	Eh

Report data

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