pyrifenox_E_CONF51_water

Title:	pyrifenox_E_CONF51_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212962
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_CONF51_water
Cl	-0.581300	-2.182240	-2.116562
Cl	-4.452673	-1.542741	1.530570
O	3.336859	-0.590778	0.130007
N	2.088227	-0.981130	0.497599
N	2.642788	3.747996	-0.110511
C	1.377714	0.439785	-1.402445
C	1.171566	-0.509067	-0.250435
C	-0.210774	-0.809368	0.183496
C	1.385498	1.849644	-0.871954
C	-1.108911	-1.520498	-0.607582
C	-0.661717	-0.346193	1.416634
C	0.200275	2.518958	-0.588594
C	2.575646	2.520409	-0.612396
C	-2.414011	-1.754457	-0.208545
C	-1.959483	-0.567022	1.845648
C	-2.825150	-1.265410	1.021012
C	0.256097	3.797916	-0.060639
C	1.499166	4.366170	0.163819
C	4.305896	-1.163490	0.989068
H	2.305910	0.221305	-1.929676
H	0.566719	0.330300	-2.121871
H	0.014408	0.210072	2.051370
H	-0.756830	2.052508	-0.787300
H	3.522680	2.040809	-0.831860
H	-3.090902	-2.313492	-0.839047
H	-2.284915	-0.192880	2.805764
H	-0.645372	4.348445	0.169161
H	1.573516	5.365017	0.576690
H	4.171897	-0.839271	2.022966
H	5.270788	-0.811131	0.631012
H	4.289980	-2.254407	0.949436

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	1.730115
Cl2	C16	1.727829
O3	C19	1.415986
O3	N4	1.358889
N4	C7	1.273839
N5	C18	1.328634
N5	C13	1.327918
C6	C7	1.506633
C6	C9	1.506381
C6	H21	1.089621
C6	H20	1.089612
C7	C8	1.479642
C8	C11	1.392304
C8	C10	1.392178
C9	C13	1.390593
C9	C12	1.390334
C10	C14	1.384649
C11	C15	1.384563
C11	H22	1.081418
C12	C17	1.384769
C12	H23	1.083102
C13	H24	1.083999
C14	C16	1.385645
C14	H25	1.080849
C15	C16	1.384612
C15	H26	1.080607
C17	C18	1.385105
C17	H27	1.080989
C18	H28	1.083368
C19	H29	1.091796
C19	H31	1.091753
C19	H30	1.087832

Solvation input


CPCM Dielectric	-0.02098010Eh
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	-1645.85640086	Eh
Nuclear Repulsion	1602.78043510	Eh
Electronic Energy	-3248.63683595	Eh
One Electron Energy	-5441.11935500	Eh
Two Electron Energy	2192.48251904	Eh
Potential Energy	-3287.30932735	Eh
Kinetic Energy	1641.45292650	Eh
Virial Ratio	2.00268267
Dispersion correction	-0.015518090	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.86438	-21.48568	-0.62130
y	12.76882	-12.71780	0.05102
z	3.27211	-3.20604	0.06607
μ [Debye]			1.59340

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.85640086	Eh
Final Single Point Energy	-1645.87191895
CPCM Dielectric	-0.0209801	Eh
Nuclear Repulsion	1602.7804351	Eh
Dispersion correction	-0.015518090	Eh

Report data

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