pyrifenox_E_CONF31_water

Title:	pyrifenox_E_CONF31_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212981
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_CONF31_water
Cl	0.057919	-1.160927	2.858545
Cl	-4.558973	-1.480406	0.159754
O	3.382241	-0.966064	-0.549166
N	2.075743	-1.337546	-0.456080
N	2.002463	3.218511	-2.179211
C	1.785071	0.831378	0.723987
C	1.348014	-0.497844	0.165500
C	-0.100827	-0.803375	0.183150
C	1.406926	1.908216	-0.258092
C	-0.799018	-1.058896	1.359319
C	-0.821901	-0.784528	-1.007126
C	0.148646	2.498060	-0.241964
C	2.289576	2.310646	-1.254364
C	-2.167808	-1.269900	1.368929
C	-2.189471	-0.997964	-1.031258
C	-2.849616	-1.229942	0.163614
C	-0.165544	3.444160	-1.203460
C	0.792638	3.767619	-2.149812
C	4.128646	-1.970966	-1.212053
H	1.281985	1.014092	1.673858
H	2.855606	0.846197	0.920607
H	-0.303506	-0.585413	-1.935086
H	-0.575904	2.227305	0.516591
H	3.281907	1.874840	-1.301196
H	-2.687637	-1.469174	2.295360
H	-2.727469	-0.972700	-1.968089
H	-1.133317	3.925531	-1.219798
H	0.575768	4.504282	-2.914007
H	5.152581	-1.606379	-1.256037
H	3.768617	-2.138434	-2.229073
H	4.113066	-2.916047	-0.665605

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	1.729864
Cl2	C16	1.727614
O3	C19	1.416463
O3	N4	1.361470
N4	C7	1.273205
N5	C18	1.328932
N5	C13	1.327401
C6	C7	1.506571
C6	C9	1.505674
C6	H20	1.090291
C6	H21	1.088542
C7	C8	1.480811
C8	C11	1.391783
C8	C10	1.391451
C9	C13	1.390532
C9	C12	1.389764
C10	C14	1.384991
C11	C15	1.384336
C11	H22	1.081430
C12	C17	1.385025
C12	H23	1.083368
C13	H24	1.084823
C14	C16	1.385367
C14	H25	1.080836
C15	C16	1.384675
C15	H26	1.080617
C17	C18	1.385035
C17	H27	1.081004
C18	H28	1.083374
C19	H31	1.091800
C19	H30	1.091786
C19	H29	1.087796

Solvation input


CPCM Dielectric	-0.02094526Eh
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	-1645.85602524	Eh
Nuclear Repulsion	1610.92403550	Eh
Electronic Energy	-3256.78006075	Eh
One Electron Energy	-5457.39370528	Eh
Two Electron Energy	2200.61364454	Eh
Potential Energy	-3287.30884149	Eh
Kinetic Energy	1641.45281625	Eh
Virial Ratio	2.00268251
Dispersion correction	-0.015773887	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.90185	-19.36706	-0.46521
y	8.07644	-7.98007	0.09637
z	-11.66797	11.94772	0.27975
μ [Debye]			1.40138

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.85602524	Eh
Final Single Point Energy	-1645.87179913
CPCM Dielectric	-0.02094526	Eh
Nuclear Repulsion	1610.9240355	Eh
Dispersion correction	-0.015773887	Eh

Report data

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