fenoxanil_CONF262_water

Title:	fenoxanil_CONF262_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399960
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_CONF262_water
Cl	2.619103	-2.983152	-0.729875
Cl	5.107491	1.759875	-0.274822
O	0.498393	-1.722128	0.688221
O	-1.110210	-0.265966	-0.895027
N	-2.389316	0.413466	0.839859
N	-1.902789	2.963506	-1.338942
C	-3.301310	1.263907	0.091860
C	-4.226435	0.450110	-0.860200
C	-4.083117	2.103034	1.104945
C	-5.245372	1.340288	-1.562320
C	-4.922055	-0.690667	-0.130718
C	-1.417186	-0.323629	0.285597
C	-0.715626	-1.276363	1.254531
C	-2.496150	2.196473	-0.718156
C	-1.574745	-2.507060	1.486315
C	1.514025	-0.859194	0.507113
C	2.630111	-1.349215	-0.176143
C	1.542321	0.456491	0.955209
C	3.735171	-0.555645	-0.420414
C	2.645104	1.263056	0.716977
C	3.731645	0.754836	0.030214
H	-3.584972	0.013315	-1.628473
H	-2.593841	0.288526	1.822167
H	-3.402308	2.635647	1.767722
H	-4.711072	2.836293	0.606049
H	-4.720170	1.459559	1.710784
H	-5.746120	0.769837	-2.344590
H	-6.014693	1.698772	-0.877603
H	-4.789511	2.208407	-2.041247
H	-5.582441	-0.333435	0.660763
H	-5.537724	-1.245936	-0.838854
H	-4.218655	-1.398851	0.306361
H	-0.538718	-0.776251	2.213731
H	-2.510337	-2.228020	1.967933
H	-1.059397	-3.205405	2.144528
H	-1.807047	-3.012303	0.548961
H	0.711858	0.884670	1.499565
H	4.583480	-0.957917	-0.957066
H	2.642147	2.283976	1.072294

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	1.725251
Cl2	C21	1.730925
O3	C13	1.411827
O3	C16	1.344977
O4	C12	1.221242
N5	H23	1.011123
N5	C7	1.454127
N5	C12	1.339982
N6	C14	1.151430
C7	C9	1.530261
C7	C14	1.474479
C7	C8	1.557093
C8	H22	1.092020
C8	C11	1.522302
C8	C10	1.524343
C9	H24	1.089243
C9	H25	1.086689
C9	H26	1.089467
C10	H27	1.090004
C10	H29	1.091243
C10	H28	1.090506
C11	H32	1.089649
C11	H31	1.090334
C11	H30	1.090948
C12	C13	1.529288
C13	H33	1.096117
C13	C15	1.518692
C15	H36	1.089893
C15	H35	1.089272
C15	H34	1.088647
C16	C17	1.397357
C16	C18	1.390186
C17	C19	1.382237
C18	H37	1.081355
C18	C20	1.386878
C19	C21	1.385799
C19	H38	1.081409
C20	H39	1.080989
C20	C21	1.382209

Solvation input


CPCM Dielectric	-0.05823340Eh
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	-1762.90786532	Eh
Nuclear Repulsion	1953.87707066	Eh
Electronic Energy	-3716.78493598	Eh
One Electron Energy	-6300.66644824	Eh
Two Electron Energy	2583.88151227	Eh
Potential Energy	-3520.75255814	Eh
Kinetic Energy	1757.84469283	Eh
Virial Ratio	2.00288033
Dispersion correction	-0.021263721	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-56.62505	53.00313	-3.62192
y	3.37770	-3.94380	-0.56610
z	8.82479	-5.03856	3.78624
μ [Debye]			13.39563

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.90786532	Eh
Final Single Point Energy	-1762.92912904
CPCM Dielectric	-0.0582334	Eh
Nuclear Repulsion	1953.87707066	Eh
Dispersion correction	-0.021263721	Eh

Report data

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