fenoxanil_CONF20_water

Title:	fenoxanil_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399967
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_CONF20_water
Cl	2.275349	-1.681082	-1.879160
Cl	4.000066	2.631974	0.821407
O	0.469597	-2.012227	0.296169
O	-2.534432	-0.833798	1.725195
N	-1.789389	-0.644746	-0.399891
N	-5.153010	-0.203311	-0.169005
C	-2.688589	0.416353	-0.824405
C	-2.290554	1.780894	-0.193157
C	-2.679834	0.445125	-2.355186
C	-3.315651	2.874926	-0.463633
C	-0.906459	2.219500	-0.656968
C	-1.745898	-1.143311	0.842456
C	-0.680160	-2.206290	1.102497
C	-4.059507	0.059797	-0.415785
C	-1.227930	-3.583908	0.783351
C	1.237718	-0.920811	0.489166
C	2.182120	-0.645807	-0.502604
C	1.156365	-0.063778	1.580755
C	3.034114	0.438002	-0.408328
C	2.002096	1.031386	1.683740
C	2.935958	1.273029	0.693664
H	-2.254152	1.623748	0.887235
H	-1.113799	-0.957612	-1.083323
H	-3.010786	-0.509806	-2.760400
H	-3.338039	1.222686	-2.734708
H	-1.671738	0.640292	-2.718584
H	-3.010560	3.789988	0.044376
H	-3.398118	3.106984	-1.526008
H	-4.308971	2.620823	-0.093195
H	-0.913296	2.550695	-1.696175
H	-0.572963	3.062039	-0.051239
H	-0.157526	1.433541	-0.556841
H	-0.425471	-2.160533	2.165267
H	-2.119799	-3.772111	1.379126
H	-0.492880	-4.348554	1.032717
H	-1.491320	-3.678347	-0.270059
H	0.441385	-0.226901	2.375138
H	3.757944	0.627398	-1.188711
H	1.921426	1.684550	2.541193

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	1.724933
Cl2	C21	1.730715
O3	C16	1.348498
O3	C13	1.417662
O4	C12	1.223443
N5	H23	1.010637
N5	C7	1.454202
N5	C12	1.339360
N6	C14	1.151466
C7	C9	1.531076
C7	C8	1.555274
C7	C14	1.474286
C8	C10	1.523446
C8	H22	1.092368
C8	C11	1.524210
C9	H26	1.089223
C9	H25	1.087139
C9	H24	1.088862
C10	H27	1.090180
C10	H29	1.090173
C10	H28	1.090547
C11	H31	1.089954
C11	H32	1.090256
C11	H30	1.090728
C12	C13	1.527528
C13	H33	1.093819
C13	C15	1.516489
C15	H34	1.088944
C15	H36	1.089938
C15	H35	1.089571
C16	C17	1.396829
C16	C18	1.390212
C17	C19	1.381819
C18	H37	1.081134
C18	C20	1.387534
C19	H38	1.081110
C19	C21	1.386106
C20	C21	1.382295
C20	H39	1.080905

Solvation input


CPCM Dielectric	-0.04237361Eh
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	-1762.90852492	Eh
Nuclear Repulsion	2026.94246459	Eh
Electronic Energy	-3789.85098951	Eh
One Electron Energy	-6444.73224457	Eh
Two Electron Energy	2654.88125505	Eh
Potential Energy	-3520.74961023	Eh
Kinetic Energy	1757.84108530	Eh
Virial Ratio	2.00288276
Dispersion correction	-0.024000916	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.64171	30.57393	1.93222
y	4.67751	-4.43570	0.24181
z	-2.49556	1.26166	-1.23390
μ [Debye]			5.85963

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.90852492	Eh
Final Single Point Energy	-1762.93252584
CPCM Dielectric	-0.04237361	Eh
Nuclear Repulsion	2026.94246459	Eh
Dispersion correction	-0.024000916	Eh

Report data

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