Permethrin_cis_CONF37_gas

Title:	Permethrin_cis_CONF37_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461055
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_CONF37_gas
Cl	-1.255438	-0.250502	0.088074
Cl	-1.700675	-0.366962	-2.766149
O	0.720468	2.760678	0.969372
O	0.002789	3.130703	-1.116385
O	2.427905	-2.269506	1.516523
C	-2.709946	3.891547	0.112244
C	-2.725092	2.402628	0.032871
C	-1.552163	3.115604	0.700846
C	-3.632795	4.520584	1.131363
C	-2.551429	4.730835	-1.132206
C	-2.535969	1.672739	-1.238797
C	-0.221835	3.019834	0.059937
C	-1.926374	0.497934	-1.303439
C	2.026299	2.437729	0.479690
C	2.091444	1.010931	0.011944
C	2.204822	-0.009002	0.949131
C	1.994948	0.691253	-1.336806
C	2.243465	-1.333727	0.542555
C	2.029094	-0.636240	-1.734839
C	2.161887	-1.655493	-0.806836
C	1.836910	-3.495450	1.439115
C	0.549014	-3.683057	0.950866
C	2.561379	-4.570298	1.936364
C	-0.001879	-4.955310	0.962098
C	1.993803	-5.834348	1.949576
C	0.712402	-6.035576	1.458473
H	-3.371630	1.891491	0.741523
H	-1.527084	3.045486	1.781725
H	-4.629971	4.661935	0.711210
H	-3.735679	3.905669	2.026340
H	-3.259868	5.497714	1.442046
H	-3.534927	4.933596	-1.560855
H	-2.098899	5.692076	-0.884425
H	-1.933493	4.270144	-1.896317
H	-2.910505	2.100220	-2.160154
H	2.323992	3.126469	-0.312257
H	2.685794	2.594374	1.332763
H	2.272832	0.219209	2.006257
H	1.881537	1.475886	-2.071577
H	1.955515	-0.883756	-2.785252
H	2.203212	-2.686637	-1.132539
H	-0.023245	-2.850157	0.564227
H	3.561816	-4.407019	2.314961
H	-1.004310	-5.097385	0.580411
H	2.562531	-6.667690	2.340569
H	0.273127	-7.023783	1.465094

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	1.716572
Cl2	C13	1.714207
O3	C14	1.431530
O3	C12	1.334979
O4	C12	1.202698
O5	C18	1.363200
O5	C21	1.363160
C6	C9	1.511933
C6	C8	1.512945
C6	C10	1.509367
C6	C7	1.491110
C7	C11	1.478393
C7	H27	1.086950
C7	C8	1.526528
C8	H28	1.083441
C8	C12	1.479766
C9	H31	1.091046
C9	H29	1.091269
C9	H30	1.090729
C10	H33	1.090946
C10	H32	1.091843
C10	H34	1.085333
C11	C13	1.325123
C11	H35	1.082551
C14	H37	1.089589
C14	H36	1.090946
C14	C15	1.502925
C15	C17	1.389472
C15	C16	1.389762
C16	H38	1.083615
C16	C18	1.386252
C17	C19	1.386302
C17	H39	1.080925
C18	C20	1.389620
C19	H40	1.081686
C19	C20	1.384811
C20	H41	1.082150
C21	C22	1.390057
C21	C23	1.388312
C22	H42	1.081985
C22	C24	1.386448
C23	H43	1.082067
C23	C25	1.385691
C24	H44	1.082007
C24	C26	1.386925
C25	C26	1.386962
C25	H45	1.082029
C26	H46	1.081462

Total SCF energy

	Value	Units
Total Energy	-1958.42124989	Eh
Nuclear Repulsion	2673.98866585	Eh
Electronic Energy	-4632.40991573	Eh
One Electron Energy	-8001.85128581	Eh
Two Electron Energy	3369.44137007	Eh
Potential Energy	-3911.06441225	Eh
Kinetic Energy	1952.64316237	Eh
Virial Ratio	2.00295911
Dispersion correction	-0.027554663	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.44592	2.88462	-0.56129
y	13.85538	-13.45102	0.40436
z	8.10664	-7.79982	0.30682
μ [Debye]			1.92355

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42124989	Eh
Final Single Point Energy	-1958.44880455
Nuclear Repulsion	2673.98866585	Eh
Dispersion correction	-0.027554663	Eh

Report data

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