pyrifenox_Z_CONF5_water

Title:	pyrifenox_Z_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434287
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H12Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
pyrifenox_Z_CONF5_water
Cl	-0.959672	-1.458501	2.477104
Cl	-4.183354	1.229924	-0.858248
O	0.690134	-2.991796	-0.882520
N	1.602848	-2.309898	-0.131896
N	3.489400	2.247266	-1.183020
C	2.066289	-0.344331	1.138233
C	1.153165	-1.206871	0.314645
C	-0.195250	-0.672651	0.011414
C	2.280907	0.982120	0.460877
C	-1.218689	-0.689973	0.949451
C	-0.442544	-0.069602	-1.217560
C	1.474109	2.082776	0.720226
C	3.268809	1.127614	-0.505904
C	-2.452813	-0.112232	0.697752
C	-1.664764	0.513922	-1.499613
C	-2.656682	0.490592	-0.531776
C	1.690966	3.258317	0.020006
C	2.708014	3.289507	-0.919819
C	1.263658	-4.182978	-1.389264
H	1.627043	-0.186520	2.126246
H	3.014517	-0.862012	1.283998
H	0.340946	-0.041948	-1.963407
H	0.687131	2.025623	1.462630
H	3.917783	0.289789	-0.740281
H	-3.234651	-0.134494	1.444092
H	-1.835914	0.982533	-2.458252
H	1.084631	4.135784	0.196422
H	2.902568	4.194567	-1.482661
H	0.489534	-4.655611	-1.989959
H	1.557468	-4.867243	-0.590656
H	2.128524	-3.981350	-2.024782

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	1.729581
Cl2	C16	1.727404
O3	N4	1.364356
O3	C19	1.415851
N4	C7	1.272117
N5	C13	1.326939
N5	C18	1.328949
C6	C7	1.502021
C6	H21	1.090127
C6	H20	1.092708
C6	C9	1.504774
C7	C8	1.481743
C8	C11	1.391114
C8	C10	1.388395
C9	C13	1.389886
C9	C12	1.389111
C10	C14	1.385712
C11	C15	1.383429
C11	H22	1.082086
C12	C17	1.385363
C12	H23	1.083404
C13	H24	1.085380
C14	H25	1.081106
C14	C16	1.384449
C15	H26	1.080684
C15	C16	1.386057
C17	C18	1.385146
C17	H27	1.081070
C18	H28	1.083409
C19	H30	1.091933
C19	H31	1.092030
C19	H29	1.087881

Solvation input


CPCM Dielectric	-0.02172165Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1645.85648611	Eh
Nuclear Repulsion	1629.01334986	Eh
Electronic Energy	-3274.86983597	Eh
One Electron Energy	-5493.65820655	Eh
Two Electron Energy	2218.78837057	Eh
Potential Energy	-3287.31643790	Eh
Kinetic Energy	1641.45995180	Eh
Virial Ratio	2.00267843
Dispersion correction	-0.016212384	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.83123	-19.35314	-0.52191
y	-2.46258	2.62780	0.16522
z	-6.60912	6.86916	0.26004
μ [Debye]			1.54048

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.85648611	Eh
Final Single Point Energy	-1645.87269849
CPCM Dielectric	-0.02172165	Eh
Nuclear Repulsion	1629.01334986	Eh
Dispersion correction	-0.016212384	Eh

Report data

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