Permethrin_trans_CONF258_water

Title:	Permethrin_trans_CONF258_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417741
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_CONF258_water
Cl	1.462946	-4.723670	-1.108586
Cl	4.334444	-4.912555	-1.356105
O	-1.195273	-1.195734	-1.682790
O	-0.986115	-1.784054	0.464635
O	-1.616765	3.559060	-0.148427
C	1.872277	-0.489190	-0.160013
C	1.954997	-1.951444	0.128198
C	0.961595	-1.468439	-0.892792
C	2.945848	0.149753	-1.005626
C	1.314444	0.430665	0.898031
C	3.109683	-2.764312	-0.314448
C	-0.481566	-1.518686	-0.601891
C	2.986776	-3.970300	-0.849072
C	-2.599614	-1.005914	-1.510122
C	-2.907132	0.204384	-0.672908
C	-2.107258	1.340326	-0.751193
C	-4.009081	0.201226	0.172625
C	-2.416730	2.454902	0.010577
C	-4.317404	1.331047	0.918581
C	-3.526651	2.466801	0.846441
C	-1.180378	4.250220	0.952450
C	-0.862881	3.623269	2.151519
C	-1.010356	5.619653	0.802109
C	-0.384148	4.387799	3.206791
C	-0.520217	6.367831	1.862472
C	-0.211513	5.758600	3.071096
H	1.524650	-2.263575	1.076749
H	1.216730	-1.620549	-1.935605
H	2.566822	1.056020	-1.480373
H	3.801139	0.432485	-0.388802
H	3.306966	-0.510116	-1.795174
H	0.843806	1.305375	0.444314
H	0.583454	-0.051233	1.544230
H	2.125361	0.789027	1.534651
H	4.109753	-2.368406	-0.178327
H	-2.984621	-0.877704	-2.522153
H	-3.067328	-1.898859	-1.090426
H	-1.238946	1.371981	-1.398382
H	-4.626521	-0.684715	0.251888
H	-5.180899	1.326168	1.570592
H	-3.774439	3.343038	1.431923
H	-0.978314	2.553227	2.270424
H	-1.257621	6.093911	-0.139050
H	-0.138342	3.900311	4.141114
H	-0.388066	7.434892	1.741495
H	0.163453	6.345848	3.898446

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	1.719585
Cl2	C13	1.720795
O3	C12	1.334923
O3	C14	1.427592
O4	C12	1.209325
O5	C18	1.372731
O5	C21	1.371155
C6	C7	1.492680
C6	C8	1.524872
C6	C10	1.508896
C6	C9	1.508597
C7	C11	1.479861
C7	H27	1.087370
C7	C8	1.504181
C8	H28	1.084293
C8	C12	1.473045
C9	H29	1.091039
C9	H30	1.091756
C9	H31	1.090513
C10	H33	1.088184
C10	H34	1.091464
C10	H32	1.092006
C11	C13	1.324891
C11	H35	1.084163
C14	C15	1.503435
C14	H36	1.090355
C14	H37	1.091903
C15	C16	1.391507
C15	C17	1.388966
C16	C18	1.385044
C16	H38	1.083430
C17	C19	1.388528
C17	H39	1.082777
C18	C20	1.389509
C19	H40	1.082019
C19	C20	1.385796
C20	H41	1.082580
C21	C22	1.389834
C21	C23	1.388113
C22	H42	1.082799
C22	C24	1.388269
C23	H43	1.082516
C23	C25	1.387219
C24	H44	1.082139
C24	C26	1.388276
C25	H45	1.081997
C25	C26	1.388248
C26	H46	1.081650

Solvation input


CPCM Dielectric	-0.03022938Eh
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	-1958.43385868	Eh
Nuclear Repulsion	2530.18656715	Eh
Electronic Energy	-4488.62042584	Eh
One Electron Energy	-7714.48352752	Eh
Two Electron Energy	3225.86310168	Eh
Potential Energy	-3911.00227403	Eh
Kinetic Energy	1952.56841535	Eh
Virial Ratio	2.00300396
Dispersion correction	-0.025024455	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.20820	11.39146	0.18326
y	37.08088	-35.85653	1.22434
z	11.74959	-11.73849	0.01111
μ [Debye]			3.14683

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.43385868	Eh
Final Single Point Energy	-1958.45888314
CPCM Dielectric	-0.03022938	Eh
Nuclear Repulsion	2530.18656715	Eh
Dispersion correction	-0.025024455	Eh

Report data

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