Permethrin_trans_CONF8_gas

Title:	Permethrin_trans_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417919
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_trans_CONF8_gas
Cl	3.270038	-0.070180	-2.426430
Cl	4.668896	0.731774	-0.035109
O	-1.794897	-2.097347	0.958150
O	-1.279213	-2.206065	-1.217472
O	-2.412366	2.932394	0.700222
C	1.424009	-3.325258	-0.057901
C	1.587862	-1.897106	-0.494908
C	0.453693	-2.272715	0.433920
C	2.360700	-3.900341	0.978147
C	1.006234	-4.334691	-1.099503
C	2.672042	-1.047355	0.011289
C	-0.938633	-2.187874	-0.067067
C	3.435830	-0.251904	-0.726103
C	-3.170245	-1.929943	0.642953
C	-3.506277	-0.528926	0.208574
C	-2.759015	0.550807	0.658920
C	-4.611608	-0.310434	-0.603217
C	-3.109348	1.840023	0.280045
C	-4.969959	0.982622	-0.951122
C	-4.221270	2.064577	-0.519699
C	-1.068328	2.801231	0.923932
C	-0.213761	2.404619	-0.096924
C	-0.573085	3.107681	2.180818
C	1.146081	2.317255	0.150060
C	0.792457	3.019064	2.415095
C	1.654957	2.619278	1.406247
H	1.281227	-1.702218	-1.516146
H	0.569007	-1.994860	1.475880
H	3.298658	-4.212389	0.516280
H	2.602237	-3.198447	1.775371
H	1.911715	-4.777669	1.446156
H	0.441032	-5.149761	-0.643649
H	0.395145	-3.904659	-1.888470
H	1.893389	-4.768857	-1.563154
H	2.871686	-1.051241	1.075498
H	-3.486098	-2.647920	-0.117348
H	-3.694841	-2.171052	1.569034
H	-1.901436	0.392976	1.300297
H	-5.188265	-1.149111	-0.973069
H	-5.830004	1.150142	-1.585804
H	-4.483606	3.075295	-0.802550
H	-0.609422	2.168858	-1.076614
H	-1.253566	3.416310	2.963465
H	1.811067	2.019998	-0.648912
H	1.179673	3.260171	3.396347
H	2.718270	2.547023	1.590033

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	1.718029
Cl2	C13	1.722076
O3	C12	1.338825
O3	C14	1.420899
O4	C12	1.199899
O5	C18	1.362207
O5	C21	1.368827
C6	C8	1.513687
C6	C7	1.502478
C6	C10	1.509445
C6	C9	1.510465
C7	C8	1.513322
C7	H27	1.083943
C7	C11	1.467569
C8	H28	1.084519
C8	C12	1.482146
C9	H30	1.089294
C9	H29	1.091082
C9	H31	1.091020
C10	H32	1.091602
C10	H34	1.091108
C10	H33	1.086658
C11	H35	1.082781
C11	C13	1.326598
C14	C15	1.504809
C14	H37	1.091311
C14	H36	1.092388
C15	C16	1.388177
C15	C17	1.388704
C16	C18	1.388653
C16	H38	1.082459
C17	H39	1.082914
C17	C19	1.386163
C18	C20	1.387943
C19	H40	1.081925
C19	C20	1.384662
C20	H41	1.081839
C21	C22	1.389148
C21	C23	1.385258
C22	H42	1.082554
C22	C24	1.384848
C23	H43	1.082055
C23	C25	1.388324
C24	C26	1.388589
C24	H44	1.081168
C25	C26	1.386185
C25	H45	1.082093
C26	H46	1.081496

Total SCF energy

	Value	Units
Total Energy	-1958.42635165	Eh
Nuclear Repulsion	2628.15090530	Eh
Electronic Energy	-4586.57725695	Eh
One Electron Energy	-7909.40863856	Eh
Two Electron Energy	3322.83138162	Eh
Potential Energy	-3911.05021643	Eh
Kinetic Energy	1952.62386478	Eh
Virial Ratio	2.00297164
Dispersion correction	-0.026085337	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.38612	17.33488	-0.05123
y	-17.59753	16.66250	-0.93502
z	9.45001	-8.65058	0.79943
μ [Debye]			3.12959

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42635165	Eh
Final Single Point Energy	-1958.45243698
Nuclear Repulsion	2628.1509053	Eh
Dispersion correction	-0.026085337	Eh

Report data

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