fenoxanil_CONF32_water

Title:	fenoxanil_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399958
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_CONF32_water
Cl	1.439323	-2.345339	-1.790468
Cl	4.068318	2.246805	-0.847117
O	0.370986	-1.977631	0.827280
O	-1.747508	0.089218	2.678154
N	-1.879083	-0.435774	0.479822
N	-1.149652	2.826018	0.733335
C	-2.601296	0.749045	0.035057
C	-2.648672	0.712745	-1.520723
C	-3.992013	0.857779	0.662111
C	-3.131793	2.023296	-2.128090
C	-3.499211	-0.445550	-2.032934
C	-1.437547	-0.621710	1.733464
C	-0.508371	-1.820525	1.932037
C	-1.796548	1.921143	0.435983
C	-1.297583	-3.106991	2.064329
C	1.219525	-0.974631	0.519608
C	1.820945	-1.031661	-0.739708
C	1.523207	0.099037	1.349151
C	2.702961	-0.055377	-1.163261
C	2.397431	1.091566	0.930702
C	2.980390	1.009031	-0.319503
H	-1.615638	0.553201	-1.848702
H	-1.515854	-1.036739	-0.247695
H	-3.939023	0.996759	1.738288
H	-4.535998	1.702676	0.242805
H	-4.557684	-0.050467	0.463212
H	-3.084679	1.952479	-3.214788
H	-4.166892	2.241195	-1.862700
H	-2.518641	2.876017	-1.835794
H	-4.556607	-0.297602	-1.811819
H	-3.399583	-0.508943	-3.116543
H	-3.203158	-1.414094	-1.628729
H	0.054542	-1.644004	2.853116
H	-1.854175	-3.333491	1.155119
H	-2.005138	-3.022519	2.888044
H	-0.629222	-3.939075	2.282842
H	1.097934	0.184809	2.339562
H	3.155666	-0.122338	-2.143014
H	2.616638	1.918376	1.591723

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	1.724958
Cl2	C21	1.730332
O3	C13	1.420718
O3	C16	1.349329
O4	C12	1.222266
N5	C7	1.457122
N5	C12	1.342067
N5	H23	1.011126
N6	C14	1.151387
C7	C8	1.556924
C7	C14	1.477219
C7	C9	1.529416
C8	H22	1.095529
C8	C10	1.523104
C8	C11	1.525590
C9	H24	1.086407
C9	H25	1.088847
C9	H26	1.088327
C10	H27	1.090022
C10	H28	1.090569
C10	H29	1.090195
C11	H31	1.090024
C11	H30	1.090352
C11	H32	1.090462
C12	C13	1.529692
C13	H33	1.093809
C13	C15	1.515042
C15	H36	1.089412
C15	H34	1.089844
C15	H35	1.089163
C16	C17	1.396723
C16	C18	1.390369
C17	C19	1.382201
C18	C20	1.387257
C18	H37	1.081262
C19	H38	1.081361
C19	C21	1.386311
C20	H39	1.081025
C20	C21	1.381907

Solvation input


CPCM Dielectric	-0.04048304Eh
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	-1762.90635045	Eh
Nuclear Repulsion	2031.81385246	Eh
Electronic Energy	-3794.72020290	Eh
One Electron Energy	-6455.46192204	Eh
Two Electron Energy	2660.74171913	Eh
Potential Energy	-3520.73822977	Eh
Kinetic Energy	1757.83187932	Eh
Virial Ratio	2.00288678
Dispersion correction	-0.023162820	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.79579	38.14667	-1.64912
y	-2.71773	0.48961	-2.22812
z	1.64127	-2.92404	-1.28277
μ [Debye]			7.76377

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.90635045	Eh
Final Single Point Energy	-1762.92951327
CPCM Dielectric	-0.04048304	Eh
Nuclear Repulsion	2031.81385246	Eh
Dispersion correction	-0.023162820	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License