pyrifenox_E_CONF55_octanol

Title:	pyrifenox_E_CONF55_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213022
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_CONF55_octanol
Cl	-0.122158	-2.265448	-2.090476
Cl	-4.565044	-1.964027	0.884370
O	3.218216	-0.265459	0.669727
N	1.964282	-0.749742	0.870523
N	0.204864	3.876806	-0.066596
C	1.458713	0.515403	-1.193271
C	1.142393	-0.396803	-0.032226
C	-0.257470	-0.820446	0.192600
C	1.474549	1.946686	-0.721691
C	-0.943556	-1.634009	-0.705390
C	-0.941057	-0.385368	1.324860
C	2.654120	2.633985	-0.464497
C	0.279385	2.628481	-0.506143
C	-2.265234	-1.994495	-0.505204
C	-2.263102	-0.728510	1.551464
C	-2.913823	-1.528255	0.626840
C	2.588199	3.942644	-0.013420
C	1.341959	4.517879	0.176305
C	4.077549	-0.696065	1.708620
H	2.417199	0.251651	-1.641748
H	0.702441	0.399074	-1.968673
H	-0.428337	0.245744	2.038696
H	3.612956	2.158431	-0.625437
H	-0.667757	2.137148	-0.710541
H	-2.774524	-2.633317	-1.213280
H	-2.774809	-0.371672	2.434426
H	3.487127	4.509305	0.188509
H	1.256873	5.538451	0.532245
H	3.746446	-0.333613	2.684496
H	5.056041	-0.272424	1.489134
H	4.162765	-1.784591	1.740539

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	1.729703
Cl2	C16	1.727064
O3	C19	1.415335
O3	N4	1.359117
N4	C7	1.270836
N5	C18	1.327765
N5	C13	1.325545
C6	C7	1.510034
C6	C9	1.507053
C6	H20	1.090593
C6	H21	1.089370
C7	C8	1.479742
C8	C10	1.392474
C8	C11	1.392335
C9	C13	1.392739
C9	C12	1.389214
C10	C14	1.384506
C11	C15	1.384521
C11	H22	1.082010
C12	C17	1.385787
C12	H23	1.082321
C13	H24	1.086400
C14	C16	1.385486
C14	H25	1.081130
C15	C16	1.384904
C15	H26	1.081110
C17	C18	1.385642
C17	H27	1.081643
C18	H28	1.084205
C19	H29	1.092399
C19	H31	1.092323
C19	H30	1.088619

Solvation input


CPCM Dielectric	-0.01808144Eh
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	-1645.86337034	Eh
Nuclear Repulsion	1597.80769821	Eh
Electronic Energy	-3243.67106855	Eh
One Electron Energy	-5431.38649411	Eh
Two Electron Energy	2187.71542556	Eh
Potential Energy	-3287.31038206	Eh
Kinetic Energy	1641.44701172	Eh
Virial Ratio	2.00269053
Dispersion correction	-0.015348858	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.07937	-21.58813	1.49124
y	15.05301	-14.99054	0.06246
z	6.23234	-6.08635	0.14599
μ [Debye]			3.81186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86337034	Eh
Final Single Point Energy	-1645.8787192
CPCM Dielectric	-0.01808144	Eh
Nuclear Repulsion	1597.80769821	Eh
Dispersion correction	-0.015348858	Eh

Report data

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