fenoxanil_CONF10_water

Title:	fenoxanil_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399976
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_CONF10_water
Cl	1.625479	-2.383738	-1.683865
Cl	3.818388	2.443470	-0.819463
O	0.315130	-1.961189	0.811061
O	-2.040064	-0.088384	2.628958
N	-1.930679	-0.447980	0.399994
N	-1.579729	2.845368	1.125185
C	-2.663706	0.737999	-0.010944
C	-2.503342	0.942469	-1.543992
C	-4.137485	0.688184	0.400301
C	-3.216208	-0.138565	-2.349095
C	-1.045140	1.056296	-1.981716
C	-1.595582	-0.706250	1.671944
C	-0.605323	-1.849801	1.886440
C	-2.045445	1.909442	0.642855
C	-1.333096	-3.174611	1.995785
C	1.123727	-0.920153	0.522525
C	1.831969	-0.997509	-0.678875
C	1.281857	0.215823	1.308705
C	2.666074	0.022676	-1.094159
C	2.107844	1.252017	0.898021
C	2.792704	1.150633	-0.298338
H	-2.995889	1.896188	-1.752729
H	-1.510991	-1.005522	-0.330821
H	-4.253278	0.713882	1.480811
H	-4.672279	1.538610	-0.021695
H	-4.594571	-0.227166	0.030803
H	-4.288273	-0.164599	-2.161115
H	-3.079991	0.060594	-3.412249
H	-2.812292	-1.134487	-2.156974
H	-1.007744	1.375882	-3.023053
H	-0.481536	1.787071	-1.399790
H	-0.519239	0.101773	-1.926679
H	-0.079112	-1.645124	2.824079
H	-0.629371	-3.976783	2.214360
H	-1.868282	-3.415751	1.077460
H	-2.053362	-3.130825	2.811446
H	0.772158	0.322832	2.256307
H	3.199703	-0.062645	-2.030723
H	2.207918	2.129294	1.521723

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	1.724608
Cl2	C21	1.730614
O3	C16	1.349384
O3	C13	1.419888
O4	C12	1.222783
N5	C12	1.340466
N5	H23	1.010486
N5	C7	1.453528
N6	C14	1.151300
C7	C14	1.477152
C7	C9	1.530891
C7	C8	1.554915
C8	H22	1.093505
C8	C10	1.524796
C8	C11	1.526732
C9	H24	1.087001
C9	H25	1.089637
C9	H26	1.087806
C10	H29	1.091751
C10	H27	1.088732
C10	H28	1.090191
C11	H32	1.091199
C11	H31	1.091018
C11	H30	1.089916
C12	C13	1.527852
C13	C15	1.515497
C13	H33	1.094512
C15	H34	1.089258
C15	H35	1.089905
C15	H36	1.089038
C16	C17	1.396765
C16	C18	1.390513
C17	C19	1.381655
C18	C20	1.387305
C18	H37	1.081293
C19	H38	1.081292
C19	C21	1.386237
C20	C21	1.382240
C20	H39	1.081034

Solvation input


CPCM Dielectric	-0.04033420Eh
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	-1762.90734938	Eh
Nuclear Repulsion	2063.48563490	Eh
Electronic Energy	-3826.39298428	Eh
One Electron Energy	-6518.53229720	Eh
Two Electron Energy	2692.13931293	Eh
Potential Energy	-3520.74346912	Eh
Kinetic Energy	1757.83611974	Eh
Virial Ratio	2.00288493
Dispersion correction	-0.025266065	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.20963	33.00023	-1.20940
y	-4.64789	2.56647	-2.08142
z	-0.33527	-1.35378	-1.68905
μ [Debye]			7.47471

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.90734938	Eh
Final Single Point Energy	-1762.93261544
CPCM Dielectric	-0.0403342	Eh
Nuclear Repulsion	2063.4856349	Eh
Dispersion correction	-0.025266065	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License