fenoxanil_CONF36_water

Title:	fenoxanil_CONF36_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399955
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18Cl2N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
fenoxanil_CONF36_water
Cl	1.436574	-2.359516	-1.787241
Cl	4.097292	2.217783	-0.860960
O	0.363842	-1.969850	0.824870
O	-1.719104	0.122950	2.679475
N	-1.890538	-0.427045	0.489957
N	-1.138233	2.835574	0.675919
C	-2.614342	0.755642	0.042914
C	-2.697733	0.695530	-1.510532
C	-3.990151	0.883110	0.699263
C	-3.181750	2.001098	-2.127725
C	-3.570912	-0.462581	-1.982948
C	-1.431191	-0.602057	1.738760
C	-0.507940	-1.806187	1.934783
C	-1.794479	1.928765	0.407781
C	-1.303894	-3.087613	2.073690
C	1.219227	-0.973892	0.513689
C	1.823849	-1.041932	-0.743517
C	1.529101	0.101612	1.338521
C	2.714259	-0.074673	-1.169883
C	2.412031	1.085088	0.917294
C	2.997743	0.991722	-0.330771
H	-1.674204	0.520455	-1.859802
H	-1.541165	-1.037939	-0.236261
H	-4.541887	1.718010	0.270919
H	-4.561751	-0.028469	0.536917
H	-3.911830	1.049952	1.769555
H	-4.206673	2.236222	-1.838859
H	-2.550894	2.850795	-1.866620
H	-3.164627	1.910975	-3.213776
H	-3.500457	-0.542522	-3.067789
H	-3.270998	-1.427354	-1.572404
H	-4.620716	-0.302669	-1.736124
H	0.061576	-1.631533	2.852156
H	-0.639317	-3.922379	2.292985
H	-1.864211	-3.314269	1.166858
H	-2.008557	-2.996409	2.899112
H	1.103041	0.195841	2.327584
H	3.169476	-0.150504	-2.147707
H	2.635692	1.913649	1.574562

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	C17	1.724926
Cl2	C21	1.730125
O3	C13	1.420808
O3	C16	1.349240
O4	C12	1.222078
N5	C7	1.456876
N5	C12	1.342065
N5	H23	1.011259
N6	C14	1.151025
C7	C8	1.556844
C7	C14	1.476997
C7	C9	1.529671
C8	H22	1.095560
C8	C10	1.523059
C8	C11	1.525398
C9	H26	1.086046
C9	H24	1.088554
C9	H25	1.088145
C10	H29	1.089918
C10	H27	1.090502
C10	H28	1.090018
C11	H30	1.090062
C11	H32	1.090221
C11	H31	1.090542
C12	C13	1.529950
C13	H33	1.093812
C13	C15	1.514890
C15	H34	1.089306
C15	H35	1.089804
C15	H36	1.089123
C16	C17	1.396698
C16	C18	1.390352
C17	C19	1.382103
C18	C20	1.387164
C18	H37	1.081042
C19	H38	1.081255
C19	C21	1.386243
C20	H39	1.080990
C20	C21	1.381826

Solvation input


CPCM Dielectric	-0.04049519Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-1762.90634344	Eh
Nuclear Repulsion	2029.91395134	Eh
Electronic Energy	-3792.82029479	Eh
One Electron Energy	-6451.68091714	Eh
Two Electron Energy	2658.86062235	Eh
Potential Energy	-3520.74562558	Eh
Kinetic Energy	1757.83928214	Eh
Virial Ratio	2.00288255
Dispersion correction	-0.023087822	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.20393	38.49343	-1.71050
y	-2.63840	0.38795	-2.25046
z	1.95261	-3.17611	-1.22349
μ [Debye]			7.82911

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.90634344	Eh
Final Single Point Energy	-1762.92943127
CPCM Dielectric	-0.04049519	Eh
Nuclear Repulsion	2029.91395134	Eh
Dispersion correction	-0.023087822	Eh

Report data

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