Permethrin_trans_CONF14_water

Title:	Permethrin_trans_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410945
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_CONF14_water
Cl	3.039621	-0.173117	-2.407370
Cl	4.596213	0.568096	-0.094370
O	-1.866165	-1.977813	1.303667
O	-1.522513	-2.112031	-0.899707
O	-2.554509	3.068302	0.611227
C	1.202100	-3.378087	0.058924
C	1.411363	-1.961056	-0.391500
C	0.324235	-2.276562	0.618500
C	2.171800	-4.006149	1.029801
C	0.661422	-4.361985	-0.948698
C	2.557263	-1.160688	0.056253
C	-1.090034	-2.117738	0.229297
C	3.295801	-0.375402	-0.717053
C	-3.265343	-1.776655	1.084967
C	-3.566815	-0.452943	0.440187
C	-2.892232	0.694562	0.841424
C	-4.546348	-0.368318	-0.542827
C	-3.183292	1.907800	0.233708
C	-4.851293	0.856907	-1.117112
C	-4.162619	2.001268	-0.744026
C	-1.193100	3.074988	0.785952
C	-0.335940	2.327231	-0.013058
C	-0.690425	3.916006	1.769257
C	1.032819	2.422359	0.191784
C	0.681889	4.004867	1.956743
C	1.549965	3.254349	1.175479
H	1.054704	-1.751799	-1.393652
H	0.538845	-2.007981	1.646594
H	1.710171	-4.867235	1.515509
H	3.060178	-4.359325	0.503350
H	2.495168	-3.324220	1.814846
H	1.493187	-4.867538	-1.441922
H	0.057090	-5.126264	-0.456946
H	0.056764	-3.898832	-1.724527
H	2.821370	-1.195478	1.106466
H	-3.682637	-2.596710	0.497382
H	-3.704059	-1.827265	2.081311
H	-2.137184	0.645385	1.617171
H	-5.067571	-1.261878	-0.862674
H	-5.613876	0.919734	-1.881992
H	-4.380924	2.955534	-1.205774
H	-0.718827	1.679058	-0.791046
H	-1.368694	4.496826	2.381344
H	1.696612	1.847293	-0.438774
H	1.069394	4.660630	2.725369
H	2.619174	3.318815	1.327010

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	1.721546
Cl2	C13	1.723077
O3	C14	1.430382
O3	C12	1.332753
O4	C12	1.209016
O5	C18	1.372827
O5	C21	1.372592
C6	C7	1.501549
C6	C10	1.508539
C6	C8	1.515628
C6	C9	1.509100
C7	H27	1.084114
C7	C8	1.517067
C7	C11	1.467705
C8	H28	1.084053
C8	C12	1.475419
C9	H30	1.091375
C9	H29	1.091092
C9	H31	1.088986
C10	H33	1.091403
C10	H32	1.091186
C10	H34	1.087213
C11	H35	1.083471
C11	C13	1.326693
C14	C15	1.502944
C14	H37	1.089832
C14	H36	1.091733
C15	C16	1.390259
C15	C17	1.390310
C16	C18	1.387797
C16	H38	1.083651
C17	H39	1.082786
C17	C19	1.387073
C18	C20	1.387004
C19	H40	1.081906
C19	C20	1.386733
C20	H41	1.082355
C21	C22	1.390065
C21	C23	1.388122
C22	H42	1.082588
C22	C24	1.387267
C23	H43	1.082613
C23	C25	1.387910
C24	C26	1.388273
C24	H44	1.081169
C25	C26	1.388239
C25	H45	1.082114
C26	H46	1.081816

Solvation input


CPCM Dielectric	-0.03067711Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1958.43653422	Eh
Nuclear Repulsion	2611.67235618	Eh
Electronic Energy	-4570.10889040	Eh
One Electron Energy	-7877.30502914	Eh
Two Electron Energy	3307.19613874	Eh
Potential Energy	-3910.99480733	Eh
Kinetic Energy	1952.55827310	Eh
Virial Ratio	2.00301054
Dispersion correction	-0.025504863	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.37900	17.29831	-0.08069
y	-16.39939	14.97174	-1.42764
z	9.68334	-8.25178	1.43155
μ [Debye]			5.14300

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.43653422	Eh
Final Single Point Energy	-1958.46203908
CPCM Dielectric	-0.03067711	Eh
Nuclear Repulsion	2611.67235618	Eh
Dispersion correction	-0.025504863	Eh

Report data

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