Permethrin_cis_CONF63_gas

Title:	Permethrin_cis_CONF63_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418103
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_cis_CONF63_gas
Cl	-4.640269	0.125868	1.553465
Cl	-3.854488	-1.731855	-0.507270
O	1.330300	2.704436	-0.130450
O	-0.003672	1.471301	-1.440640
O	3.275977	-2.376615	-0.178736
C	-2.239340	3.059518	0.103799
C	-2.124295	1.720618	0.772067
C	-0.875485	2.544943	0.519300
C	-2.789140	4.195502	0.932722
C	-2.636156	3.134880	-1.349339
C	-2.430059	0.468099	0.056790
C	0.160842	2.159316	-0.465294
C	-3.493297	-0.275219	0.334690
C	2.480635	2.420128	-0.936694
C	3.273357	1.289645	-0.346603
C	2.881105	-0.026366	-0.574389
C	4.382665	1.553299	0.445522
C	3.589240	-1.067616	0.010634
C	5.096365	0.504838	1.008274
C	4.702330	-0.804447	0.801884
C	1.998276	-2.720546	-0.529208
C	0.919569	-2.385705	0.278985
C	1.812226	-3.454055	-1.689086
C	-0.354333	-2.783573	-0.090470
C	0.532149	-3.856176	-2.043139
C	-0.554194	-3.516123	-1.252518
H	-2.414867	1.710058	1.817246
H	-0.462957	3.014479	1.404507
H	-2.509702	4.109044	1.983355
H	-2.421112	5.156112	0.568592
H	-3.878896	4.213181	0.880760
H	-3.724084	3.111591	-1.428689
H	-2.292560	4.072769	-1.788781
H	-2.243734	2.322072	-1.953269
H	-1.780570	0.132087	-0.740359
H	2.184417	2.205797	-1.963853
H	3.066346	3.339159	-0.933199
H	2.026367	-0.228818	-1.207267
H	4.690601	2.575915	0.623923
H	5.963389	0.709073	1.622314
H	5.248308	-1.627375	1.244037
H	1.074731	-1.818635	1.187990
H	2.665688	-3.707907	-2.303823
H	-1.196642	-2.523118	0.535717
H	0.386583	-4.429925	-2.948819
H	-1.552684	-3.819223	-1.535918

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	1.720996
Cl2	C13	1.720797
O3	C12	1.333007
O3	C14	1.433224
O4	C12	1.204877
O5	C18	1.359218
O5	C21	1.368809
C6	C7	1.500823
C6	C8	1.515760
C6	C10	1.508228
C6	C9	1.509918
C7	C8	1.517541
C7	C11	1.474421
C7	H27	1.084870
C8	C12	1.480577
C8	H28	1.083621
C9	H29	1.090592
C9	H31	1.091137
C9	H30	1.091241
C10	H33	1.091239
C10	H32	1.091067
C10	H34	1.085994
C11	C13	1.326735
C11	H35	1.081752
C14	H36	1.090293
C14	H37	1.089811
C14	C15	1.501535
C15	C16	1.391989
C15	C17	1.388359
C16	H38	1.082635
C16	C18	1.388492
C17	C19	1.387562
C17	H39	1.082772
C18	C20	1.390793
C19	H40	1.081891
C19	C20	1.382783
C20	H41	1.082036
C21	C23	1.384907
C21	C22	1.388850
C22	H42	1.082559
C22	C24	1.384782
C23	H43	1.082007
C23	C25	1.387679
C24	H44	1.081403
C24	C26	1.388139
C25	H45	1.081958
C25	C26	1.385950
C26	H46	1.081280

Total SCF energy

	Value	Units
Total Energy	-1958.42517194	Eh
Nuclear Repulsion	2602.85073460	Eh
Electronic Energy	-4561.27590653	Eh
One Electron Energy	-7859.02512445	Eh
Two Electron Energy	3297.74921791	Eh
Potential Energy	-3911.04293674	Eh
Kinetic Energy	1952.61776480	Eh
Virial Ratio	2.00297416
Dispersion correction	-0.025433029	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.28803	-15.98996	0.29807
y	18.87524	-17.77580	1.09944
z	-4.24462	4.47361	0.22899
μ [Debye]			2.95335

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42517194	Eh
Final Single Point Energy	-1958.45060496
Nuclear Repulsion	2602.8507346	Eh
Dispersion correction	-0.025433029	Eh

Report data

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