Permethrin_trans_CONF61_water

Title:	Permethrin_trans_CONF61_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461465
Program:	Orca 5.0.3 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_trans_CONF61_water
Cl	1.849420	-3.923005	-1.839713
Cl	4.733668	-3.771650	-1.929439
O	-1.088333	-0.731903	-1.350595
O	-0.963830	-1.938241	0.534391
O	-2.875012	2.894904	1.799924
C	1.786193	-0.365057	0.697051
C	2.006186	-1.802735	0.375689
C	1.016587	-1.015701	-0.447274
C	2.819101	0.649770	0.275326
C	1.081503	-0.007727	1.981027
C	3.254879	-2.277572	-0.260346
C	-0.424162	-1.301611	-0.340790
C	3.277274	-3.197091	-1.214388
C	-2.504037	-0.865977	-1.415826
C	-3.235488	0.263752	-0.739867
C	-2.641355	1.076563	0.217465
C	-4.568464	0.470777	-1.087091
C	-3.382501	2.091282	0.813954
C	-5.297570	1.477582	-0.475907
C	-4.710701	2.299784	0.473859
C	-1.532980	3.180950	1.859392
C	-0.816542	3.588298	0.740408
C	-0.926627	3.114526	3.105574
C	0.524175	3.917311	0.879874
C	0.411811	3.460820	3.232639
C	1.144266	3.855148	2.121907
H	1.560661	-2.509552	1.071695
H	1.344150	-0.711652	-1.435027
H	3.277023	0.408416	-0.684424
H	2.364384	1.637889	0.185884
H	3.614671	0.718966	1.019710
H	0.458906	-0.813120	2.366133
H	1.820789	0.227446	2.749469
H	0.453280	0.875362	1.848042
H	4.201841	-1.876084	0.082415
H	-2.746206	-0.873314	-2.478167
H	-2.823798	-1.825782	-1.005182
H	-1.608365	0.937006	0.508345
H	-5.034131	-0.154264	-1.839294
H	-6.332179	1.636126	-0.750102
H	-5.276003	3.092352	0.946853
H	-1.293411	3.653663	-0.229583
H	-1.498282	2.798622	3.969041
H	1.083506	4.232983	0.008869
H	0.883328	3.409165	4.205352
H	2.189519	4.115592	2.221671

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	1.719520
Cl2	C13	1.721191
O3	C14	1.423534
O3	C12	1.336187
O4	C12	1.209331
O5	C21	1.373466
O5	C18	1.369485
C6	C10	1.507603
C6	C7	1.489493
C6	C8	1.524831
C6	C9	1.508186
C7	C11	1.479610
C7	H27	1.087431
C7	C8	1.508641
C8	H28	1.084158
C8	C12	1.472699
C9	H31	1.091708
C9	H30	1.091397
C9	H29	1.090442
C10	H34	1.091877
C10	H33	1.091949
C10	H32	1.088389
C11	H35	1.084165
C11	C13	1.325222
C14	H37	1.091834
C14	H36	1.089618
C14	C15	1.506064
C15	C16	1.389295
C15	C17	1.392928
C16	H38	1.082199
C16	C18	1.390953
C17	C19	1.385207
C17	H39	1.083204
C18	C20	1.386814
C19	C20	1.386538
C19	H40	1.082005
C20	H41	1.082337
C21	C23	1.387460
C21	C22	1.389727
C22	H42	1.082848
C22	C24	1.387524
C23	H43	1.082663
C23	C25	1.388338
C24	H44	1.082197
C24	C26	1.389613
C25	C26	1.387700
C25	H45	1.082205
C26	H46	1.081822

Solvation input


CPCM Dielectric	-0.03006750Eh
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	-1958.43413780	Eh
Nuclear Repulsion	2586.12564621	Eh
Electronic Energy	-4544.55978401	Eh
One Electron Energy	-7825.98597190	Eh
Two Electron Energy	3281.42618789	Eh
Potential Energy	-3910.97975134	Eh
Kinetic Energy	1952.54561354	Eh
Virial Ratio	2.00301582
Dispersion correction	-0.026972042	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.99587	12.72399	0.72813
y	29.22989	-28.03303	1.19686
z	16.03238	-16.43840	-0.40602
μ [Debye]			3.70746

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.4341378	Eh
Final Single Point Energy	-1958.46110984
CPCM Dielectric	-0.0300675	Eh
Nuclear Repulsion	2586.12564621	Eh
Dispersion correction	-0.026972042	Eh

Report data

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