fenoxanil_CONF27_water

Title:	fenoxanil_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399959
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_CONF27_water
Cl	1.950058	-2.106852	-1.746050
Cl	4.171699	2.390845	0.179471
O	0.312802	-1.998776	0.591707
O	-2.411799	-0.269555	1.982959
N	-1.900202	-0.610046	-0.201457
N	-4.964594	0.926251	0.414645
C	-2.731865	0.394087	-0.841406
C	-1.983617	1.741407	-1.048878
C	-3.222857	-0.184613	-2.176119
C	-0.749885	1.568234	-1.927647
C	-1.598670	2.423391	0.257226
C	-1.769861	-0.838599	1.111659
C	-0.792003	-1.956238	1.481073
C	-3.949768	0.658102	-0.058383
C	-1.481680	-3.304724	1.409943
C	1.170947	-0.958064	0.563918
C	2.045770	-0.895523	-0.522933
C	1.242403	0.041862	1.526197
C	2.971336	0.123543	-0.648226
C	2.162385	1.073204	1.409452
C	3.021045	1.106870	0.327236
H	-2.692643	2.387794	-1.575925
H	-1.326042	-1.145929	-0.838326
H	-3.860453	-1.051423	-2.010055
H	-3.787536	0.564140	-2.728499
H	-2.378780	-0.497904	-2.789043
H	-0.002651	0.927193	-1.455213
H	-0.980713	1.156324	-2.909471
H	-0.283656	2.540326	-2.090004
H	-2.451740	2.589170	0.915851
H	-0.843025	1.858746	0.804924
H	-1.167573	3.400749	0.038003
H	-0.462375	-1.778082	2.508491
H	-0.810033	-4.090392	1.753845
H	-1.806568	-3.538164	0.396126
H	-2.356038	-3.306085	2.059256
H	0.589664	0.042286	2.387898
H	3.635892	0.150481	-1.500850
H	2.197425	1.840762	2.170020

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	1.724092
Cl2	C21	1.730442
O3	C13	1.418935
O3	C16	1.349173
O4	C12	1.222726
N5	H23	1.011154
N5	C12	1.339216
N5	C7	1.452405
N6	C14	1.151317
C7	C9	1.535391
C7	C14	1.471773
C7	C8	1.555053
C8	H22	1.094675
C8	C11	1.522890
C8	C10	1.524572
C9	H25	1.088401
C9	H26	1.089171
C9	H24	1.088791
C10	H28	1.089463
C10	H27	1.092010
C10	H29	1.090272
C11	H32	1.090473
C11	H30	1.090412
C11	H31	1.090778
C12	C13	1.530291
C13	H33	1.093610
C13	C15	1.516288
C15	H35	1.089895
C15	H36	1.089087
C15	H34	1.089336
C16	C17	1.396593
C16	C18	1.389582
C17	C19	1.382341
C18	H37	1.081017
C18	C20	1.386962
C19	H38	1.081355
C19	C21	1.385976
C20	H39	1.081128
C20	C21	1.381891

Solvation input


CPCM Dielectric	-0.04398482Eh
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	-1762.90629109	Eh
Nuclear Repulsion	2048.76999310	Eh
Electronic Energy	-3811.67628419	Eh
One Electron Energy	-6488.47190189	Eh
Two Electron Energy	2676.79561769	Eh
Potential Energy	-3520.74322500	Eh
Kinetic Energy	1757.83693391	Eh
Virial Ratio	2.00288386
Dispersion correction	-0.025113585	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.92397	27.51175	1.58778
y	1.84776	-2.79103	-0.94327
z	-2.16529	0.40591	-1.75938
μ [Debye]			6.48344

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.90629109	Eh
Final Single Point Energy	-1762.93140467
CPCM Dielectric	-0.04398482	Eh
Nuclear Repulsion	2048.7699931	Eh
Dispersion correction	-0.025113585	Eh

Report data

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