Permethrin_cis_CONF32_gas

Title:	Permethrin_cis_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411313
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_cis_CONF32_gas
Cl	-2.871926	-0.672875	0.705186
Cl	-1.449802	-1.194981	-1.745253
O	1.391051	3.187637	0.966987
O	0.710952	3.373509	-1.152762
O	0.698606	-1.716135	0.894544
C	-2.162652	3.707817	-0.088780
C	-1.879812	2.286780	0.317825
C	-0.886575	3.409950	0.643103
C	-3.212443	4.422479	0.732166
C	-2.195290	4.111992	-1.543146
C	-1.535690	1.240586	-0.653240
C	0.455828	3.349547	0.020564
C	-1.907981	-0.030573	-0.568120
C	2.647895	2.686288	0.517448
C	2.501918	1.284170	-0.010601
C	1.724613	0.368110	0.687391
C	3.114060	0.900956	-1.194883
C	1.539281	-0.912591	0.189684
C	2.940769	-0.388464	-1.675159
C	2.146191	-1.299946	-0.999826
C	0.851490	-3.072007	0.877144
C	2.088383	-3.674295	1.073937
C	-0.290945	-3.842822	0.720527
C	2.173714	-5.057335	1.102499
C	-0.191893	-5.225093	0.762573
C	1.037902	-5.838883	0.946479
H	-2.427062	1.932157	1.183116
H	-0.860438	3.678066	1.693455
H	-4.210689	4.212996	0.344985
H	-3.193955	4.118696	1.779820
H	-3.060191	5.502586	0.698093
H	-3.193170	3.926818	-1.943694
H	-1.992724	5.179543	-1.639372
H	-1.478314	3.592192	-2.168415
H	-0.917585	1.500034	-1.502582
H	3.088760	3.340980	-0.237140
H	3.286216	2.711599	1.401269
H	1.232635	0.643295	1.612130
H	3.704041	1.614190	-1.755946
H	3.406374	-0.682308	-2.606560
H	1.991187	-2.291608	-1.403107
H	2.976593	-3.069905	1.207139
H	-1.246018	-3.356442	0.574077
H	3.137171	-5.525421	1.255877
H	-1.084825	-5.824479	0.643404
H	1.111304	-6.917597	0.973158

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	1.721351
Cl2	C13	1.717969
O3	C14	1.425866
O3	C12	1.340363
O4	C12	1.200981
O5	C18	1.359869
O5	C21	1.364575
C6	C10	1.509835
C6	C8	1.500916
C6	C9	1.512202
C6	C7	1.504883
C7	C11	1.468301
C7	H27	1.083498
C7	C8	1.534222
C8	C12	1.480962
C8	H28	1.084347
C9	H29	1.091003
C9	H31	1.091317
C9	H30	1.090965
C10	H32	1.091097
C10	H33	1.090852
C10	H34	1.084070
C11	H35	1.082012
C11	C13	1.327287
C14	H37	1.090520
C14	H36	1.091965
C14	C15	1.505350
C15	C17	1.387117
C15	C16	1.389447
C16	H38	1.083010
C16	C18	1.386454
C17	C19	1.386830
C17	H39	1.082392
C18	C20	1.390438
C19	H40	1.081961
C19	C20	1.385001
C20	H41	1.081691
C21	C22	1.389742
C21	C23	1.387026
C22	C24	1.385964
C22	H42	1.082565
C23	H43	1.081747
C23	C25	1.386453
C24	C26	1.387526
C24	H44	1.082071
C25	H45	1.082032
C25	C26	1.386707
C26	H46	1.081538

Total SCF energy

	Value	Units
Total Energy	-1958.42152979	Eh
Nuclear Repulsion	2698.54396132	Eh
Electronic Energy	-4656.96549111	Eh
One Electron Energy	-8050.84013651	Eh
Two Electron Energy	3393.87464540	Eh
Potential Energy	-3911.04613367	Eh
Kinetic Energy	1952.62460388	Eh
Virial Ratio	2.00296879
Dispersion correction	-0.028189206	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.11682	-5.89540	0.22142
y	15.70087	-15.38266	0.31821
z	1.63762	-1.27577	0.36184
μ [Debye]			1.34791

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42152979	Eh
Final Single Point Energy	-1958.449719
Nuclear Repulsion	2698.54396132	Eh
Dispersion correction	-0.028189206	Eh

Report data

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