Permethrin_cis_CONF164_gas

Title:	Permethrin_cis_CONF164_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418174
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_CONF164_gas
Cl	-5.279527	3.977454	-0.903460
Cl	-3.491253	4.851844	-2.987830
O	-0.834565	-0.750098	-0.679007
O	-0.340166	1.291040	-1.437095
O	3.472028	-2.191436	2.014905
C	-1.822697	2.220510	1.154827
C	-2.859429	2.244240	0.070703
C	-2.001520	1.002196	0.273103
C	-2.329088	2.072601	2.570407
C	-0.592236	3.088756	1.060433
C	-2.734782	3.100594	-1.116691
C	-0.977065	0.577254	-0.705887
C	-3.706392	3.868048	-1.594215
C	0.191488	-1.309914	-1.501843
C	1.553278	-1.100640	-0.901679
C	1.896875	-1.778189	0.262283
C	2.461414	-0.216116	-1.471867
C	3.138819	-1.571222	0.843078
C	3.702161	-0.018982	-0.886737
C	4.049594	-0.696846	0.271662
C	3.616381	-3.545905	2.037567
C	3.861647	-4.306094	0.900470
C	3.542788	-4.153934	3.285475
C	4.029912	-5.677970	1.024749
C	3.717029	-5.522915	3.391923
C	3.958298	-6.294685	2.263509
H	-3.878848	2.107972	0.412922
H	-2.517886	0.170646	0.738020
H	-3.227555	1.456733	2.624203
H	-1.571303	1.612763	3.206861
H	-2.572207	3.049090	2.992451
H	-0.205528	3.202278	0.052590
H	-0.822329	4.083693	1.444612
H	0.209259	2.673578	1.673281
H	-1.794624	3.119109	-1.649633
H	-0.049798	-2.371577	-1.551592
H	0.141357	-0.902481	-2.512995
H	1.196847	-2.465097	0.724289
H	2.188452	0.331405	-2.363773
H	4.404839	0.671975	-1.332833
H	5.014898	-0.548921	0.737447
H	3.929500	-3.840791	-0.073935
H	3.353600	-3.547937	4.161769
H	4.223908	-6.265813	0.137171
H	3.659099	-5.990080	4.366197
H	4.091221	-7.364298	2.350566

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	1.721588
Cl2	C13	1.719390
O3	C12	1.335250
O3	C14	1.429419
O4	C12	1.204075
O5	C18	1.367067
O5	C21	1.362328
C6	C10	1.508905
C6	C7	1.500234
C6	C9	1.510687
C6	C8	1.514498
C7	H27	1.083927
C7	C11	1.469280
C7	C8	1.523039
C8	H28	1.083631
C8	C12	1.479360
C9	H30	1.091221
C9	H29	1.090610
C9	H31	1.091219
C10	H34	1.091031
C10	H32	1.085439
C10	H33	1.091071
C11	H35	1.080864
C11	C13	1.327042
C14	H36	1.089873
C14	H37	1.091303
C14	C15	1.502819
C15	C16	1.389942
C15	C17	1.390039
C16	H38	1.084127
C16	C18	1.386572
C17	C19	1.385890
C17	H39	1.081565
C18	C20	1.385843
C19	H40	1.081748
C19	C20	1.386397
C20	H41	1.081965
C21	C22	1.389616
C21	C23	1.390104
C22	H42	1.081932
C22	C24	1.387733
C23	H43	1.082089
C23	C25	1.384124
C24	C26	1.385638
C24	H44	1.082122
C25	C26	1.388221
C25	H45	1.082039
C26	H46	1.081351

Total SCF energy

	Value	Units
Total Energy	-1958.42533965	Eh
Nuclear Repulsion	2435.05136328	Eh
Electronic Energy	-4393.47670294	Eh
One Electron Energy	-7523.30536405	Eh
Two Electron Energy	3129.82866111	Eh
Potential Energy	-3911.04885879	Eh
Kinetic Energy	1952.62351914	Eh
Virial Ratio	2.00297130
Dispersion correction	-0.021908776	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.01427	-25.64383	0.37044
y	-24.46703	23.57480	-0.89222
z	19.88384	-19.38093	0.50291
μ [Debye]			2.76836

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42533965	Eh
Final Single Point Energy	-1958.44724843
Nuclear Repulsion	2435.05136328	Eh
Dispersion correction	-0.021908776	Eh

Report data

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