Permethrin_trans_CONF146_water

Title:	Permethrin_trans_CONF146_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410942
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_CONF146_water
Cl	2.615040	0.892651	0.584049
Cl	4.978446	-0.639295	1.217202
O	-1.430431	-1.910780	0.314656
O	-1.351955	-3.967114	1.172436
O	-2.197503	2.809000	-1.127437
C	0.989842	-2.817678	-1.342519
C	1.378427	-1.877596	-0.238102
C	0.568790	-3.121338	0.081993
C	2.018918	-3.751670	-1.932995
C	-0.004674	-2.329272	-2.367918
C	2.752782	-1.785508	0.268259
C	-0.821301	-3.055504	0.576272
C	3.354575	-0.661875	0.637974
C	-2.784425	-1.740052	0.722452
C	-3.299198	-0.450451	0.150436
C	-2.449042	0.590874	-0.204298
C	-4.674857	-0.298843	0.002504
C	-2.985987	1.773035	-0.700290
C	-5.194810	0.885955	-0.493585
C	-4.355734	1.931774	-0.847032
C	-1.020718	3.105132	-0.485210
C	-0.919883	3.128678	0.900627
C	0.060065	3.454104	-1.282007
C	0.281889	3.504114	1.483208
C	1.251385	3.841601	-0.684757
C	1.369123	3.866016	0.697968
H	0.819864	-0.949435	-0.225742
H	1.117060	-3.936313	0.540861
H	1.522748	-4.573561	-2.451263
H	2.635409	-3.224621	-2.663175
H	2.680629	-4.190269	-1.187431
H	-0.639294	-1.521817	-2.011313
H	0.534777	-1.953941	-3.238874
H	-0.646189	-3.144242	-2.707171
H	3.326958	-2.699921	0.357520
H	-3.398071	-2.574116	0.376572
H	-2.837648	-1.718796	1.814581
H	-1.376087	0.489534	-0.103018
H	-5.339058	-1.111691	0.268564
H	-6.264537	0.997644	-0.611355
H	-4.757404	2.856620	-1.240624
H	-1.765062	2.864625	1.523633
H	-0.034393	3.432090	-2.360256
H	0.362667	3.521157	2.562017
H	2.091793	4.119123	-1.307330
H	2.299955	4.164813	1.160946

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	1.722316
Cl2	C13	1.724231
O3	C14	1.424340
O3	C12	1.322829
O4	C12	1.211626
O5	C18	1.370177
O5	C21	1.372943
C6	C10	1.509651
C6	C9	1.509967
C6	C7	1.501496
C6	C8	1.516156
C7	H27	1.083341
C7	C11	1.467560
C7	C8	1.518179
C8	H28	1.084133
C8	C12	1.476821
C9	H31	1.089080
C9	H29	1.091005
C9	H30	1.091332
C10	H33	1.091075
C10	H32	1.087149
C10	H34	1.091243
C11	H35	1.083419
C11	C13	1.327176
C14	H37	1.093632
C14	H36	1.091722
C14	C15	1.501754
C15	C17	1.391872
C15	C16	1.390309
C16	H38	1.082479
C16	C18	1.389900
C17	H39	1.082900
C17	C19	1.385713
C18	C20	1.386700
C19	H40	1.081970
C19	C20	1.386618
C20	H41	1.082402
C21	C22	1.389700
C21	C23	1.387357
C22	H42	1.082676
C22	C24	1.387303
C23	C25	1.387842
C23	H43	1.082602
C24	C26	1.389119
C24	H44	1.081963
C25	C26	1.387943
C25	H45	1.082082
C26	H46	1.081701

Solvation input


CPCM Dielectric	-0.03102733Eh
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	-1958.43446170	Eh
Nuclear Repulsion	2608.76342991	Eh
Electronic Energy	-4567.19789160	Eh
One Electron Energy	-7870.73016492	Eh
Two Electron Energy	3303.53227332	Eh
Potential Energy	-3910.99437894	Eh
Kinetic Energy	1952.55991725	Eh
Virial Ratio	2.00300864
Dispersion correction	-0.025006670	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.57372	19.45444	-0.11928
y	-9.01392	8.94469	-0.06922
z	-13.09193	12.43252	-0.65941
μ [Debye]			1.71235

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.4344617	Eh
Final Single Point Energy	-1958.45946837
CPCM Dielectric	-0.03102733	Eh
Nuclear Repulsion	2608.76342991	Eh
Dispersion correction	-0.025006670	Eh

Report data

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