Permethrin_trans_CONF10_gas

Title:	Permethrin_trans_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461125
Program:	Orca 5.0.3 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_trans_CONF10_gas
Cl	3.840903	0.262231	-0.660236
Cl	4.088220	0.219223	2.214451
O	-2.103730	-2.270341	-0.090714
O	-0.920481	-1.627541	-1.884760
O	-2.668448	3.013189	-0.233456
C	1.361724	-3.265637	-0.500259
C	1.522772	-1.798681	-0.224356
C	0.195438	-2.474330	0.050585
C	1.986234	-4.265411	0.444164
C	1.378639	-3.722936	-1.938235
C	2.300844	-1.283923	0.910830
C	-0.972176	-2.077047	-0.770049
C	3.282130	-0.394540	0.823874
C	-3.336442	-1.832387	-0.672619
C	-3.731077	-0.491230	-0.121723
C	-3.002375	0.643904	-0.462883
C	-4.812415	-0.377362	0.742587
C	-3.342713	1.873143	0.083124
C	-5.165099	0.861334	1.258064
C	-4.427584	1.989168	0.942256
C	-1.303443	2.993177	-0.302876
C	-0.706642	3.742737	-1.305318
C	-0.525461	2.301138	0.618026
C	0.676527	3.801757	-1.382772
C	0.855886	2.361559	0.522530
C	1.463871	3.108740	-0.476076
H	1.527968	-1.171372	-1.108934
H	-0.040964	-2.670444	1.090694
H	1.914858	-3.969234	1.490193
H	1.496851	-5.235490	0.346191
H	3.043647	-4.400636	0.211730
H	2.403546	-3.948159	-2.237108
H	0.792151	-4.635670	-2.058559
H	0.985494	-2.978951	-2.625496
H	2.050100	-1.629533	1.906497
H	-3.257592	-1.806475	-1.759936
H	-4.074611	-2.586901	-0.401040
H	-2.174297	0.572400	-1.157303
H	-5.382121	-1.257198	1.014308
H	-6.011059	0.946963	1.927009
H	-4.684061	2.957310	1.351563
H	-1.326812	4.276107	-2.013601
H	-0.990432	1.723344	1.406458
H	1.139219	4.388062	-2.165697
H	1.460629	1.828198	1.244012
H	2.541966	3.148358	-0.543968

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	1.716438
Cl2	C13	1.720520
O3	C12	1.333894
O3	C14	1.431781
O4	C12	1.203041
O5	C18	1.361823
O5	C21	1.366916
C6	C8	1.513215
C6	C7	1.501339
C6	C10	1.509034
C6	C9	1.510462
C7	C8	1.514566
C7	C11	1.469360
C7	H27	1.084445
C8	H28	1.084515
C8	C12	1.481417
C9	H31	1.091070
C9	H29	1.089492
C9	H30	1.090939
C10	H32	1.091093
C10	H34	1.086464
C10	H33	1.091572
C11	C13	1.327210
C11	H35	1.083361
C14	H37	1.089927
C14	H36	1.090480
C14	C15	1.502639
C15	C16	1.391376
C15	C17	1.388989
C16	C18	1.387437
C16	H38	1.083072
C17	H39	1.082824
C17	C19	1.387253
C18	C20	1.388710
C19	H40	1.081882
C19	C20	1.384078
C20	H41	1.081948
C21	C23	1.390048
C21	C22	1.386687
C22	H42	1.082016
C22	C24	1.386593
C23	H43	1.082437
C23	C25	1.385962
C24	C26	1.386463
C24	H44	1.082039
C25	C26	1.387494
C25	H45	1.082000
C26	H46	1.080957

Total SCF energy

	Value	Units
Total Energy	-1958.42603297	Eh
Nuclear Repulsion	2613.66229840	Eh
Electronic Energy	-4572.08833137	Eh
One Electron Energy	-7880.50383201	Eh
Two Electron Energy	3308.41550064	Eh
Potential Energy	-3911.04545120	Eh
Kinetic Energy	1952.61941823	Eh
Virial Ratio	2.00297376
Dispersion correction	-0.025616678	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.18745	17.83884	-0.34861
y	-16.36652	15.32850	-1.03802
z	-5.72237	6.19689	0.47452
μ [Debye]			3.03337

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42603297	Eh
Final Single Point Energy	-1958.45164964
Nuclear Repulsion	2613.6622984	Eh
Dispersion correction	-0.025616678	Eh

Report data

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