fenoxanil_CONF37_water

Title:	fenoxanil_CONF37_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399954
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_CONF37_water
Cl	1.548219	-2.387232	-1.755797
Cl	4.087232	2.255748	-0.824061
O	0.369966	-1.968264	0.806957
O	-1.764780	0.072431	2.670053
N	-1.895385	-0.441569	0.468576
N	-1.158894	2.817861	0.732478
C	-2.616170	0.746605	0.029087
C	-2.671573	0.714200	-1.526033
C	-4.003741	0.860872	0.663073
C	-3.153927	2.028018	-2.127363
C	-3.528343	-0.440002	-2.036895
C	-1.449709	-0.629915	1.720701
C	-0.509400	-1.821632	1.912665
C	-1.807573	1.916295	0.428588
C	-1.287479	-3.115121	2.042890
C	1.224217	-0.966623	0.512179
C	1.873505	-1.044957	-0.722188
C	1.491885	0.125522	1.330070
C	2.759506	-0.068584	-1.135700
C	2.371211	1.117766	0.921425
C	2.996689	1.016923	-0.306491
H	-1.640915	0.552463	-1.860075
H	-1.527284	-1.037216	-0.260999
H	-4.573375	-0.045538	0.468125
H	-3.944633	1.001243	1.738607
H	-4.546342	1.707381	0.245587
H	-3.105933	1.962569	-3.214293
H	-4.189108	2.244605	-1.861562
H	-2.540865	2.879154	-1.830345
H	-4.583406	-0.292935	-1.804149
H	-3.440183	-0.495977	-3.121939
H	-3.228384	-1.411196	-1.641971
H	0.053656	-1.642629	2.833355
H	-0.612277	-3.941974	2.259932
H	-1.842739	-3.344885	1.133695
H	-1.995461	-3.037667	2.866959
H	1.033439	0.227941	2.303797
H	3.248426	-0.152836	-2.096489
H	2.560295	1.959755	1.572553

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	1.725068
Cl2	C21	1.729697
O3	C13	1.420344
O3	C16	1.349045
O4	C12	1.222223
N5	C7	1.457546
N5	C12	1.342356
N5	H23	1.011224
N6	C14	1.151501
C7	C8	1.556444
C7	C14	1.477026
C7	C9	1.529820
C8	H22	1.095445
C8	C10	1.523280
C8	C11	1.525522
C9	H25	1.086265
C9	H26	1.088709
C9	H24	1.088148
C10	H27	1.089956
C10	H28	1.090486
C10	H29	1.090182
C11	H31	1.090058
C11	H30	1.090393
C11	H32	1.090485
C12	C13	1.530105
C13	H33	1.093958
C13	C15	1.515084
C15	H34	1.089353
C15	H35	1.089835
C15	H36	1.089187
C16	C17	1.396916
C16	C18	1.390458
C17	C19	1.381772
C18	C20	1.387355
C18	H37	1.081114
C19	H38	1.081322
C19	C21	1.386423
C20	H39	1.081049
C20	C21	1.381727

Solvation input


CPCM Dielectric	-0.04025154Eh
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	-1762.90635633	Eh
Nuclear Repulsion	2028.22965488	Eh
Electronic Energy	-3791.13601121	Eh
One Electron Energy	-6448.29412711	Eh
Two Electron Energy	2657.15811590	Eh
Potential Energy	-3520.73877295	Eh
Kinetic Energy	1757.83241663	Eh
Virial Ratio	2.00288648
Dispersion correction	-0.023037486	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.30828	38.63473	-1.67355
y	-2.55827	0.35695	-2.20132
z	1.42679	-2.72858	-1.30179
μ [Debye]			7.76862

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.90635633	Eh
Final Single Point Energy	-1762.92939381
CPCM Dielectric	-0.04025154	Eh
Nuclear Repulsion	2028.22965488	Eh
Dispersion correction	-0.023037486	Eh

Report data

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