pyrifenox_E_CONF65_water

Title:	pyrifenox_E_CONF65_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434337
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_E_CONF65_water
Cl	-0.252927	-2.069658	-2.225067
Cl	-4.552650	-2.291931	0.957372
O	3.107982	-0.144452	0.556972
N	1.883472	-0.683546	0.796559
N	0.573645	3.970880	0.383748
C	1.269039	0.629492	-1.199768
C	1.012931	-0.328351	-0.063567
C	-0.354185	-0.835614	0.180775
C	1.498796	2.025591	-0.679508
C	-1.039017	-1.606677	-0.755310
C	-1.005292	-0.542504	1.376351
C	2.736032	2.650663	-0.753149
C	0.456042	2.740962	-0.100337
C	-2.327700	-2.060137	-0.531585
C	-2.292864	-0.983867	1.630068
C	-2.943368	-1.736015	0.666461
C	2.871448	3.939282	-0.262506
C	1.765067	4.553671	0.299816
C	4.010593	-0.488134	1.591909
H	2.130885	0.304227	-1.785012
H	0.412664	0.635916	-1.872929
H	-0.496285	0.054923	2.120501
H	3.581284	2.140119	-1.196166
H	-0.531529	2.295204	-0.029772
H	-2.835257	-2.662373	-1.271872
H	-2.778013	-0.738507	2.564087
H	3.818334	4.459076	-0.309230
H	1.841586	5.559237	0.695348
H	3.686740	-0.095078	2.557650
H	4.961296	-0.030674	1.327004
H	4.147239	-1.568153	1.671490

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	1.729877
Cl2	C16	1.727270
O3	N4	1.359209
O3	C19	1.415598
N4	C7	1.274293
N5	C13	1.326977
N5	C18	1.328976
C6	C7	1.507981
C6	C9	1.507498
C6	H20	1.091369
C6	H21	1.089296
C7	C8	1.478521
C8	C11	1.392572
C8	C10	1.392763
C9	C12	1.388125
C9	C13	1.390874
C10	C14	1.384335
C11	H22	1.081557
C11	C15	1.384563
C12	H23	1.082299
C12	C17	1.385499
C13	H24	1.085807
C14	C16	1.385430
C14	H25	1.080892
C15	C16	1.384710
C15	H26	1.080723
C17	H27	1.081185
C17	C18	1.384832
C18	H28	1.083265
C19	H30	1.087787
C19	H31	1.091534
C19	H29	1.091801

Solvation input


CPCM Dielectric	-0.02123277Eh
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	-1645.85616792	Eh
Nuclear Repulsion	1593.02323674	Eh
Electronic Energy	-3238.87940466	Eh
One Electron Energy	-5421.84968924	Eh
Two Electron Energy	2182.97028458	Eh
Potential Energy	-3287.30949508	Eh
Kinetic Energy	1641.45332716	Eh
Virial Ratio	2.00268228
Dispersion correction	-0.015218438	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.34517	-21.95484	1.39033
y	15.72587	-15.69253	0.03334
z	5.85796	-6.03581	-0.17785
μ [Debye]			3.56375

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.85616792	Eh
Final Single Point Energy	-1645.87138635
CPCM Dielectric	-0.02123277	Eh
Nuclear Repulsion	1593.02323674	Eh
Dispersion correction	-0.015218438	Eh

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