pyrifenox_E_CONF50_octanol

Title:	pyrifenox_E_CONF50_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213027
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_CONF50_octanol
Cl	-0.297131	-1.100326	2.878855
Cl	-4.522762	-2.095064	-0.262192
O	3.295873	-0.546884	-0.235866
N	2.043691	-1.066556	-0.275185
N	0.152790	3.451988	-1.597791
C	1.441348	0.999916	0.944411
C	1.177573	-0.342078	0.308559
C	-0.219370	-0.817294	0.190467
C	1.444604	2.062333	-0.124817
C	-0.998862	-1.141557	1.297452
C	-0.806776	-0.925017	-1.067123
C	2.617125	2.573771	-0.667537
C	0.242211	2.550463	-0.630347
C	-2.320394	-1.536500	1.174965
C	-2.124867	-1.319879	-1.222499
C	-2.871293	-1.613874	-0.094062
C	2.535533	3.525007	-1.672358
C	1.282646	3.924329	-2.109792
C	4.208043	-1.418220	-0.877119
H	0.661350	1.221746	1.672959
H	2.389382	0.996555	1.482740
H	-0.223120	-0.681866	-1.944879
H	3.581570	2.243267	-0.304114
H	-0.698497	2.195332	-0.220153
H	-2.903522	-1.786872	2.049994
H	-2.558021	-1.389183	-2.210338
H	3.426754	3.951096	-2.112617
H	1.188595	4.658760	-2.901926
H	4.254383	-2.391552	-0.383372
H	5.183022	-0.939467	-0.807050
H	3.957894	-1.561363	-1.930733

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	1.730596
Cl2	C16	1.728341
O3	C19	1.415092
O3	N4	1.356306
N4	C7	1.271136
N5	C18	1.327338
N5	C13	1.325402
C6	C7	1.508255
C6	C9	1.507312
C6	H21	1.090219
C6	H20	1.090132
C7	C8	1.480279
C8	C11	1.392186
C8	C10	1.392182
C9	C13	1.392688
C9	C12	1.389575
C10	C14	1.384713
C11	C15	1.384710
C11	H22	1.081773
C12	C17	1.386064
C12	H23	1.082342
C13	H24	1.085960
C14	C16	1.385607
C14	H25	1.080926
C15	C16	1.384541
C15	H26	1.080857
C17	C18	1.385833
C17	H27	1.081506
C18	H28	1.084302
C19	H29	1.092387
C19	H31	1.092322
C19	H30	1.088438

Solvation input


CPCM Dielectric	-0.01812905Eh
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	-1645.86340877	Eh
Nuclear Repulsion	1600.47745229	Eh
Electronic Energy	-3246.34086105	Eh
One Electron Energy	-5436.73623825	Eh
Two Electron Energy	2190.39537720	Eh
Potential Energy	-3287.31334559	Eh
Kinetic Energy	1641.44993683	Eh
Virial Ratio	2.00268876
Dispersion correction	-0.015430528	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.70839	-22.15956	1.54883
y	10.51606	-10.49920	0.01686
z	-10.67783	10.55547	-0.12236
μ [Debye]			3.94931

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86340877	Eh
Final Single Point Energy	-1645.87883929
CPCM Dielectric	-0.01812905	Eh
Nuclear Repulsion	1600.47745229	Eh
Dispersion correction	-0.015430528	Eh

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