Permethrin_cis_CONF201_gas

Title:	Permethrin_cis_CONF201_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461025
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_CONF201_gas
Cl	-5.743272	2.744349	-0.875837
Cl	-4.373736	3.830814	-3.166641
O	-0.160447	-0.427157	-0.497473
O	-0.204943	1.619106	-1.403918
O	4.677474	-2.614685	1.203184
C	-1.851046	2.372725	1.127714
C	-2.881100	1.953226	0.120655
C	-1.680124	1.055675	0.403016
C	-2.248018	2.261295	2.581008
C	-0.946289	3.549673	0.858339
C	-3.059598	2.648038	-1.161391
C	-0.615313	0.821704	-0.598989
C	-4.234328	3.018311	-1.656962
C	0.883827	-0.850561	-1.382405
C	2.233638	-0.680316	-0.746167
C	2.802922	-1.749949	-0.062732
C	2.909744	0.531338	-0.822592
C	4.041247	-1.605358	0.549198
C	4.146560	0.664561	-0.209076
C	4.715873	-0.392713	0.478846
C	3.973870	-3.715397	1.607616
C	2.954472	-3.607649	2.544933
C	4.336519	-4.951265	1.096322
C	2.294881	-4.751644	2.964663
C	3.675143	-6.090739	1.531717
C	2.651043	-5.995295	2.461055
H	-3.800113	1.565476	0.544640
H	-1.912219	0.174014	0.988536
H	-2.908297	1.412551	2.763154
H	-1.367993	2.139943	3.214900
H	-2.771125	3.162641	2.904492
H	-1.448308	4.468199	1.165975
H	-0.029741	3.461347	1.443816
H	-0.658367	3.659428	-0.182022
H	-2.185909	2.880188	-1.754485
H	0.681363	-1.904303	-1.573337
H	0.823979	-0.313257	-2.329074
H	2.276489	-2.695463	-0.018677
H	2.472224	1.363407	-1.357227
H	4.677102	1.605761	-0.267030
H	5.681804	-0.292246	0.956069
H	2.682032	-2.637728	2.941231
H	5.135448	-5.015054	0.369291
H	1.500769	-4.669868	3.694910
H	3.960781	-7.056708	1.136950
H	2.135063	-6.885147	2.795010

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	1.721082
Cl2	C13	1.720095
O3	C14	1.432789
O3	C12	1.332990
O4	C12	1.205058
O5	C18	1.360597
O5	C21	1.367549
C6	C9	1.510651
C6	C10	1.508759
C6	C7	1.500386
C6	C8	1.512951
C7	H27	1.083835
C7	C8	1.525670
C7	C11	1.469104
C8	H28	1.083526
C8	C12	1.480736
C9	H31	1.091195
C9	H29	1.090647
C9	H30	1.091325
C10	H34	1.085033
C10	H32	1.091033
C10	H33	1.091167
C11	C13	1.327661
C11	H35	1.081197
C14	C15	1.501923
C14	H37	1.090165
C14	H36	1.089871
C15	C16	1.391144
C15	C17	1.389628
C16	C18	1.388817
C16	H38	1.083083
C17	C19	1.387034
C17	H39	1.081479
C18	C20	1.389452
C19	H40	1.081985
C19	C20	1.383901
C20	H41	1.082062
C21	C22	1.389009
C21	C23	1.385751
C22	H42	1.082600
C22	C24	1.385626
C23	H43	1.082095
C23	C25	1.387584
C24	C26	1.388215
C24	H44	1.081925
C25	H45	1.081909
C25	C26	1.386203
C26	H46	1.081479

Total SCF energy

	Value	Units
Total Energy	-1958.42568635	Eh
Nuclear Repulsion	2423.60558018	Eh
Electronic Energy	-4382.03126654	Eh
One Electron Energy	-7500.34910659	Eh
Two Electron Energy	3118.31784006	Eh
Potential Energy	-3911.03438808	Eh
Kinetic Energy	1952.60870173	Eh
Virial Ratio	2.00297908
Dispersion correction	-0.021541716	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.05048	-26.70758	0.34290
y	-14.83579	13.98167	-0.85411
z	21.63313	-20.69700	0.93612
μ [Debye]			3.33685

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42568635	Eh
Final Single Point Energy	-1958.44722807
Nuclear Repulsion	2423.60558018	Eh
Dispersion correction	-0.021541716	Eh

Report data

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