pyrifenox_E_CONF59_water

Title:	pyrifenox_E_CONF59_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212954
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_CONF59_water
Cl	-0.319876	-1.054094	2.870542
Cl	-4.527473	-2.337493	-0.185048
O	3.211442	-0.425036	-0.232904
N	1.979656	-0.995102	-0.293833
N	0.394367	3.459311	-1.829495
C	1.306982	1.053897	0.914727
C	1.082353	-0.295036	0.278993
C	-0.293946	-0.826590	0.177450
C	1.460460	2.104628	-0.155114
C	-1.040393	-1.167099	1.302407
C	-0.893479	-0.983525	-1.068989
C	2.692018	2.650610	-0.492548
C	0.348205	2.554628	-0.859772
C	-2.340901	-1.631708	1.207886
C	-2.191943	-1.448105	-1.196207
C	-2.904412	-1.762027	-0.051168
C	2.753858	3.604219	-1.496207
C	1.582217	3.969861	-2.137507
C	4.159713	-1.222047	-0.918631
H	0.456801	1.305791	1.547940
H	2.187709	1.036730	1.557837
H	-0.336307	-0.724534	-1.959102
H	3.589517	2.344150	0.028328
H	-0.636897	2.167808	-0.617510
H	-2.897239	-1.895880	2.096092
H	-2.637450	-1.556915	-2.174828
H	3.694116	4.056049	-1.780279
H	1.601734	4.708811	-2.929630
H	3.912247	-1.324895	-1.976848
H	4.253638	-2.214541	-0.473168
H	5.111551	-0.703034	-0.828122

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	1.729440
Cl2	C16	1.727256
O3	C19	1.415862
O3	N4	1.358670
N4	C7	1.274117
N5	C18	1.329105
N5	C13	1.327006
C6	C7	1.508057
C6	C9	1.507366
C6	H21	1.090672
C6	H20	1.089595
C7	C8	1.478871
C8	C10	1.392357
C8	C11	1.392005
C9	C13	1.391458
C9	C12	1.388774
C10	C14	1.384239
C11	C15	1.384929
C11	H22	1.081581
C12	C17	1.385830
C12	H23	1.082005
C13	H24	1.085701
C14	C16	1.385549
C14	H25	1.080837
C15	C16	1.384656
C15	H26	1.080748
C17	C18	1.384811
C17	H27	1.081172
C18	H28	1.083461
C19	H30	1.091927
C19	H29	1.091623
C19	H31	1.087916

Solvation input


CPCM Dielectric	-0.02079239Eh
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	-1645.85639997	Eh
Nuclear Repulsion	1596.35974622	Eh
Electronic Energy	-3242.21614619	Eh
One Electron Energy	-5428.53319975	Eh
Two Electron Energy	2186.31705356	Eh
Potential Energy	-3287.30783601	Eh
Kinetic Energy	1641.45143604	Eh
Virial Ratio	2.00268358
Dispersion correction	-0.015334519	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.73663	-22.23594	1.50069
y	11.48803	-11.40282	0.08521
z	-10.67009	10.72608	0.05599
μ [Debye]			3.82323

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.85639997	Eh
Final Single Point Energy	-1645.87173449
CPCM Dielectric	-0.02079239	Eh
Nuclear Repulsion	1596.35974622	Eh
Dispersion correction	-0.015334519	Eh

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