Permethrin_trans_CONF19_water

Title:	Permethrin_trans_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417748
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_CONF19_water
Cl	2.615621	-4.487605	-1.081473
Cl	5.012223	-3.295989	-2.158155
O	-1.132214	-1.141963	-0.674380
O	-0.852611	0.549812	-2.103667
O	-3.050573	2.732848	1.953071
C	1.612382	-0.344559	0.468342
C	1.755054	-1.500269	-0.479817
C	1.035078	-0.235418	-0.928128
C	2.805402	0.538976	0.749048
C	0.736723	-0.524498	1.683879
C	3.036858	-1.820036	-1.118421
C	-0.395925	-0.223792	-1.291765
C	3.482094	-3.036325	-1.407624
C	-2.528138	-1.195597	-0.967431
C	-3.288679	0.007873	-0.482742
C	-2.807721	0.792109	0.555269
C	-4.509247	0.322678	-1.072321
C	-3.515603	1.917481	0.953031
C	-5.233161	1.418072	-0.627107
C	-4.735331	2.236034	0.377526
C	-1.708548	3.020326	2.015471
C	-1.151469	3.145619	3.279832
C	-0.938837	3.231435	0.875947
C	0.186906	3.492611	3.405348
C	0.399612	3.566440	1.017912
C	0.969198	3.699052	2.278076
H	1.112681	-2.345957	-0.264887
H	1.604415	0.408939	-1.588202
H	2.474649	1.481886	1.186959
H	3.474638	0.058293	1.464753
H	3.380967	0.780611	-0.143181
H	1.352920	-0.854204	2.522361
H	0.276053	0.424058	1.970607
H	-0.050016	-1.262258	1.551014
H	3.683146	-0.993984	-1.390071
H	-2.686955	-1.339934	-2.038097
H	-2.876586	-2.095473	-0.460109
H	-1.874329	0.546678	1.045609
H	-4.890097	-0.283934	-1.884655
H	-6.182891	1.658191	-1.086261
H	-5.281233	3.112126	0.702458
H	-1.761887	2.978383	4.158080
H	-1.367262	3.138177	-0.113854
H	0.617894	3.594108	4.392696
H	0.998558	3.730623	0.131548
H	2.013172	3.963715	2.378685

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	1.721442
Cl2	C13	1.723954
O3	C14	1.427361
O3	C12	1.329031
O4	C12	1.210872
O5	C18	1.371552
O5	C21	1.373888
C6	C8	1.515031
C6	C7	1.501675
C6	C10	1.508869
C6	C9	1.510870
C7	C8	1.522891
C7	H27	1.083525
C7	C11	1.467340
C8	H28	1.083992
C8	C12	1.476529
C9	H30	1.091406
C9	H29	1.090983
C9	H31	1.088915
C10	H32	1.091539
C10	H33	1.092789
C10	H34	1.086693
C11	C13	1.327114
C11	H35	1.083441
C14	C15	1.503890
C14	H37	1.090215
C14	H36	1.091962
C15	C16	1.387016
C15	C17	1.391579
C16	C18	1.387722
C16	H38	1.082539
C17	H39	1.083010
C17	C19	1.386418
C18	C20	1.385792
C19	C20	1.387870
C19	H40	1.081881
C20	H41	1.082186
C21	C23	1.391236
C21	C22	1.387315
C22	C24	1.388310
C22	H42	1.082542
C23	H43	1.082567
C23	C25	1.387021
C24	C26	1.387567
C24	H44	1.082085
C25	H45	1.082282
C25	C26	1.389254
C26	H46	1.081689

Solvation input


CPCM Dielectric	-0.03172574Eh
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	-1958.43409015	Eh
Nuclear Repulsion	2582.87843747	Eh
Electronic Energy	-4541.31252762	Eh
One Electron Energy	-7819.05942937	Eh
Two Electron Energy	3277.74690175	Eh
Potential Energy	-3910.98713688	Eh
Kinetic Energy	1952.55304672	Eh
Virial Ratio	2.00301198
Dispersion correction	-0.027160781	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.17859	16.38686	0.20827
y	26.25222	-26.38009	-0.12787
z	16.25736	-15.38295	0.87442
μ [Debye]			2.30777

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.43409015	Eh
Final Single Point Energy	-1958.46125093
CPCM Dielectric	-0.03172574	Eh
Nuclear Repulsion	2582.87843747	Eh
Dispersion correction	-0.027160781	Eh

Report data

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