Permethrin_cis_CONF8_gas

Title:	Permethrin_cis_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461087
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_cis_CONF8_gas
Cl	-3.889542	-1.182919	0.109886
Cl	-2.513358	-1.641414	-2.382538
O	1.371838	2.642494	0.582956
O	0.254782	2.478204	-1.350523
O	2.615840	-2.244693	-0.123561
C	-2.313155	2.693411	0.383957
C	-1.962353	1.236044	0.439154
C	-0.902348	2.290575	0.745256
C	-3.138555	3.233259	1.528953
C	-2.642489	3.344559	-0.936688
C	-1.893237	0.396590	-0.767934
C	0.261823	2.484558	-0.147221
C	-2.664417	-0.660892	-0.978848
C	2.624516	2.692040	-0.086271
C	3.315448	1.352791	-0.095895
C	2.600035	0.163524	-0.079573
C	4.703928	1.315278	-0.159131
C	3.271956	-1.052066	-0.115351
C	5.364109	0.098152	-0.216168
C	4.657130	-1.092114	-0.187372
C	1.414947	-2.359658	0.521071
C	0.359619	-2.936498	-0.167890
C	1.261332	-1.958054	1.842610
C	-0.855352	-3.120869	0.474674
C	0.038127	-2.136394	2.468496
C	-1.023982	-2.717643	1.790120
H	-2.302408	0.708199	1.323453
H	-0.648994	2.369497	1.795789
H	-2.963641	4.302202	1.662616
H	-4.202390	3.090825	1.333383
H	-2.906986	2.738434	2.473009
H	-2.451183	4.417625	-0.889124
H	-2.081351	2.947168	-1.776090
H	-3.704004	3.207154	-1.148433
H	-1.176125	0.638170	-1.540911
H	2.501687	3.060986	-1.106797
H	3.228079	3.416307	0.462030
H	1.519504	0.161651	-0.036406
H	5.272597	2.237346	-0.161471
H	6.444708	0.074184	-0.264300
H	5.166316	-2.046117	-0.216191
H	0.493171	-3.237062	-1.198585
H	2.089771	-1.511585	2.377674
H	-1.678629	-3.569314	-0.064789
H	-0.080826	-1.824520	3.497944
H	-1.977223	-2.854260	2.281918

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	1.720112
Cl2	C13	1.718891
O3	C14	1.421099
O3	C12	1.337997
O4	C12	1.203339
O5	C18	1.361218
O5	C21	1.367813
C6	C7	1.500009
C6	C8	1.511023
C6	C10	1.508827
C6	C9	1.511204
C7	C8	1.526219
C7	H27	1.084547
C7	C11	1.471911
C8	H28	1.083530
C8	C12	1.479675
C9	H29	1.091375
C9	H30	1.091000
C9	H31	1.090742
C10	H32	1.091023
C10	H34	1.091114
C10	H33	1.085077
C11	H35	1.081713
C11	C13	1.325697
C14	C15	1.507006
C14	H37	1.090635
C14	H36	1.092100
C15	C16	1.387962
C15	C17	1.390425
C16	H38	1.081395
C16	C18	1.389394
C17	H39	1.083328
C17	C19	1.385817
C18	C20	1.387623
C19	H40	1.081936
C19	C20	1.384696
C20	H41	1.081768
C21	C22	1.386048
C21	C23	1.389730
C22	H42	1.081900
C22	C24	1.386736
C23	C25	1.385557
C23	H43	1.082561
C24	C26	1.386155
C24	H44	1.081623
C25	C26	1.387847
C25	H45	1.082210
C26	H46	1.081295

Total SCF energy

	Value	Units
Total Energy	-1958.42399510	Eh
Nuclear Repulsion	2685.31456411	Eh
Electronic Energy	-4643.73855921	Eh
One Electron Energy	-8023.85728843	Eh
Two Electron Energy	3380.11872922	Eh
Potential Energy	-3911.03502674	Eh
Kinetic Energy	1952.61103164	Eh
Virial Ratio	2.00297702
Dispersion correction	-0.027916743	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.52456	-9.38835	0.13621
y	20.87927	-19.98774	0.89153
z	11.74317	-10.78957	0.95360
μ [Debye]			3.33620

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.4239951	Eh
Final Single Point Energy	-1958.45191184
Nuclear Repulsion	2685.31456411	Eh
Dispersion correction	-0.027916743	Eh

Report data

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