pyrifenox_E_CONF21_octanol

Title:	pyrifenox_E_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213053
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H12Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
pyrifenox_E_CONF21_octanol
Cl	-0.523364	-0.337429	-2.015999
Cl	-4.547568	-2.150925	0.992999
O	3.218791	-0.767510	-0.314197
N	1.935135	-1.208723	-0.263867
N	2.641327	3.541513	-0.798462
C	1.662360	0.624937	1.373205
C	1.211032	-0.551444	0.545863
C	-0.212393	-0.951774	0.616267
C	1.554732	1.882497	0.551007
C	-1.071701	-0.906041	-0.480550
C	-0.743778	-1.364680	1.836439
C	0.329817	2.498063	0.320600
C	2.676558	2.453376	-0.040966
C	-2.405607	-1.272914	-0.373019
C	-2.067116	-1.742808	1.969512
C	-2.887395	-1.693570	0.853984
C	0.280538	3.631781	-0.472767
C	1.463299	4.114355	-1.010450
C	3.952393	-1.511541	-1.268146
H	1.030009	0.709399	2.258135
H	2.685685	0.485925	1.722291
H	-0.101621	-1.403145	2.707274
H	-0.577388	2.103824	0.763212
H	3.653829	2.009791	0.117478
H	-3.056772	-1.224038	-1.234644
H	-2.447750	-2.069029	2.927103
H	-0.655343	4.136767	-0.669517
H	1.458783	5.000282	-1.635672
H	3.549675	-1.386043	-2.275615
H	3.977677	-2.575518	-1.022253
H	4.967557	-1.119413	-1.242929

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	C10	1.726730
Cl2	C16	1.727621
O3	C19	1.414840
O3	N4	1.358298
N4	C7	1.269647
N5	C18	1.326965
N5	C13	1.326304
C6	C7	1.507337
C6	C9	1.506337
C6	H20	1.090918
C6	H21	1.090128
C7	C8	1.480324
C8	C10	1.394098
C8	C11	1.393442
C9	C13	1.390981
C9	C12	1.390117
C10	C14	1.387611
C11	C15	1.382719
C11	H22	1.082681
C12	C17	1.384621
C12	H23	1.083675
C13	H24	1.084864
C14	C16	1.383693
C14	H25	1.081112
C15	C16	1.385527
C15	H26	1.080871
C17	C18	1.385967
C17	H27	1.081478
C18	H28	1.084338
C19	H30	1.092314
C19	H29	1.092211
C19	H31	1.088558

Solvation input


CPCM Dielectric	-0.02019438Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1645.86147941	Eh
Nuclear Repulsion	1620.31885130	Eh
Electronic Energy	-3266.18033071	Eh
One Electron Energy	-5476.52947674	Eh
Two Electron Energy	2210.34914603	Eh
Potential Energy	-3287.31662730	Eh
Kinetic Energy	1641.45514789	Eh
Virial Ratio	2.00268441
Dispersion correction	-0.015896432	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.60268	-21.01814	-0.41546
y	7.73720	-8.05209	-0.31490
z	3.64682	-2.35691	1.28990
μ [Debye]			3.53632

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86147941	Eh
Final Single Point Energy	-1645.87737584
CPCM Dielectric	-0.02019438	Eh
Nuclear Repulsion	1620.3188513	Eh
Dispersion correction	-0.015896432	Eh

Report data

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