pyrifenox_E_CONF46_water

Title:	pyrifenox_E_CONF46_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212968
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H12Cl2N2O
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

31
pyrifenox_E_CONF46_water
Cl	-0.054305	-2.364996	-1.998966
Cl	-4.559880	-1.752271	0.833707
O	3.302987	-0.392002	0.688155
N	2.031243	-0.834833	0.885911
N	0.024701	3.781004	-0.275052
C	1.553712	0.464412	-1.171289
C	1.220041	-0.442779	-0.014169
C	-0.197310	-0.806910	0.204084
C	1.448602	1.896484	-0.716238
C	-0.889676	-1.641411	-0.668890
C	-0.893007	-0.281665	1.289117
C	2.550214	2.621353	-0.278161
C	0.212632	2.535197	-0.691824
C	-2.228752	-1.942667	-0.488592
C	-2.232675	-0.564947	1.496576
C	-2.887409	-1.391414	0.598814
C	2.369099	3.925835	0.152485
C	1.090364	4.457668	0.140580
C	4.155169	-0.870508	1.713049
H	2.550522	0.257531	-1.559356
H	0.849258	0.292530	-1.984911
H	-0.377580	0.371932	1.979889
H	3.537010	2.177723	-0.282244
H	-0.670617	2.010395	-1.041925
H	-2.743352	-2.599239	-1.176046
H	-2.754092	-0.141475	2.343182
H	3.204522	4.522843	0.491096
H	0.918804	5.474300	0.473402
H	4.209813	-1.960834	1.720302
H	3.840328	-0.519748	2.697775
H	5.143184	-0.469869	1.495825

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	1.729313
Cl2	C16	1.727007
O3	C19	1.416188
O3	N4	1.361080
N4	C7	1.273538
N5	C18	1.329008
N5	C13	1.327046
C6	C7	1.507733
C6	C9	1.506303
C6	H21	1.089853
C6	H20	1.089507
C7	C8	1.479564
C8	C10	1.392065
C8	C11	1.391824
C9	C13	1.391464
C9	C12	1.389567
C10	C14	1.384336
C11	C15	1.384918
C11	H22	1.081675
C12	C17	1.385616
C12	H23	1.081938
C13	H24	1.085411
C14	C16	1.385699
C14	H25	1.080969
C15	C16	1.384811
C15	H26	1.080715
C17	C18	1.384973
C17	H27	1.081207
C18	H28	1.083395
C19	H29	1.091719
C19	H30	1.091715
C19	H31	1.088059

Solvation input


CPCM Dielectric	-0.02072995Eh
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	-1645.85663673	Eh
Nuclear Repulsion	1602.19028031	Eh
Electronic Energy	-3248.04691704	Eh
One Electron Energy	-5440.20189267	Eh
Two Electron Energy	2192.15497563	Eh
Potential Energy	-3287.30543418	Eh
Kinetic Energy	1641.44879745	Eh
Virial Ratio	2.00268533
Dispersion correction	-0.015505412	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.88928	-21.32535	1.56393
y	14.54225	-14.39499	0.14726
z	6.35000	-6.05162	0.29837
μ [Debye]			4.06416

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.85663673	Eh
CPCM Dielectric	-0.02072995	Eh
Nuclear Repulsion	1602.19028031	Eh
Dispersion correction	-0.015505412	Eh

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