pyrifenox_Z_CONF32_water

Title:	pyrifenox_Z_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212827
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_Z_CONF32_water
Cl	-0.890884	0.953376	1.987011
Cl	-5.311654	-0.937673	-0.387418
O	0.860993	-2.249532	0.300112
N	1.457935	-1.079048	-0.069328
N	4.276571	2.059771	1.006726
C	1.132329	1.166710	-0.833148
C	0.623404	-0.170166	-0.374112
C	-0.844390	-0.369823	-0.364550
C	2.588901	1.383543	-0.561403
C	-1.636190	0.124772	0.663628
C	-1.467869	-1.056107	-1.400926
C	3.569573	1.088527	-1.497350
C	3.007273	1.866826	0.672629
C	-3.012124	-0.037615	0.671429
C	-2.840019	-1.235244	-1.421104
C	-3.597832	-0.721530	-0.380525
C	4.900572	1.286411	-1.164950
C	5.202175	1.768612	0.097701
C	1.844679	-3.233023	0.562652
H	0.923406	1.253884	-1.903948
H	0.537417	1.950448	-0.357392
H	-0.870531	-1.453696	-2.210577
H	3.296922	0.711867	-2.475495
H	2.269247	2.113079	1.429889
H	-3.609809	0.355987	1.481549
H	-3.307446	-1.770283	-2.235442
H	5.691862	1.069534	-1.869010
H	6.233481	1.929362	0.388422
H	2.490419	-2.952749	1.397627
H	2.462517	-3.435066	-0.314864
H	1.302689	-4.139209	0.825720

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	1.730147
Cl2	C16	1.727412
O3	C19	1.415563
O3	N4	1.364866
N4	C7	1.270985
N5	C18	1.329602
N5	C13	1.326637
C6	C7	1.502317
C6	C9	1.497486
C6	H20	1.094468
C6	H21	1.092936
C7	C8	1.481342
C8	C11	1.390607
C8	C10	1.388784
C9	C13	1.389760
C9	C12	1.387353
C10	C14	1.385505
C11	C15	1.383941
C11	H22	1.081862
C12	C17	1.386076
C12	H23	1.083042
C13	H24	1.085710
C14	C16	1.384702
C14	H25	1.080946
C15	C16	1.385997
C15	H26	1.080695
C17	C18	1.384836
C17	H27	1.081146
C18	H28	1.083490
C19	H29	1.092116
C19	H30	1.092053
C19	H31	1.088178

Solvation input


CPCM Dielectric	-0.02479681Eh
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	-1645.85598744	Eh
Nuclear Repulsion	1587.11817558	Eh
Electronic Energy	-3232.97416302	Eh
One Electron Energy	-5410.32735744	Eh
Two Electron Energy	2177.35319442	Eh
Potential Energy	-3287.31355558	Eh
Kinetic Energy	1641.45756814	Eh
Virial Ratio	2.00267958
Dispersion correction	-0.014735048	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.55210	-24.79195	-0.23985
y	-4.03699	3.31748	-0.71952
z	-7.75753	5.80188	-1.95565
μ [Debye]			5.33159

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.85598744	Eh
Final Single Point Energy	-1645.87072249
CPCM Dielectric	-0.02479681	Eh
Nuclear Repulsion	1587.11817558	Eh
Dispersion correction	-0.014735048	Eh

Report data

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