fenoxanil_CONF13_water

Title:	fenoxanil_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399973
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_CONF13_water
Cl	1.392152	-2.305663	-1.806736
Cl	3.832098	2.387283	-0.862237
O	0.315226	-1.987440	0.819132
O	-1.807026	0.056061	2.685440
N	-1.934113	-0.434000	0.481722
N	-1.248623	2.867001	0.888254
C	-2.613445	0.779628	0.058599
C	-2.612133	0.861506	-1.494403
C	-4.032868	0.890912	0.623850
C	-3.497174	-0.204291	-2.130574
C	-1.209074	0.814095	-2.094814
C	-1.501071	-0.647050	1.733556
C	-0.579173	-1.854185	1.915967
C	-1.841046	1.939432	0.549721
C	-1.371938	-3.142041	2.007930
C	1.132574	-0.957693	0.513529
C	1.730613	-0.985768	-0.748143
C	1.407501	0.118986	1.349311
C	2.564196	0.029844	-1.176117
C	2.235469	1.149471	0.928654
C	2.805283	1.101078	-0.329611
H	-3.046252	1.838603	-1.723110
H	-1.622646	-1.064460	-0.243985
H	-4.026635	1.030977	1.701939
H	-4.547960	1.738933	0.173362
H	-4.594297	-0.014365	0.402833
H	-3.481838	-0.080145	-3.213650
H	-3.146059	-1.216483	-1.919755
H	-4.536294	-0.131553	-1.813192
H	-0.516911	1.509261	-1.617117
H	-0.769939	-0.183986	-2.050507
H	-1.261395	1.084960	-3.149303
H	-0.027710	-1.699109	2.847947
H	-0.708404	-3.981240	2.213260
H	-1.919642	-3.345090	1.087729
H	-2.088185	-3.075497	2.825848
H	0.992588	0.178432	2.345978
H	3.008616	-0.013005	-2.160907
H	2.430269	1.979136	1.593770

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	1.725485
Cl2	C21	1.729845
O3	C16	1.349752
O3	C13	1.421532
O4	C12	1.222316
N5	C12	1.341642
N5	H23	1.010516
N5	C7	1.453760
N6	C14	1.151501
C7	C8	1.555159
C7	C14	1.477480
C7	C9	1.531879
C8	H22	1.093382
C8	C10	1.524446
C8	C11	1.526865
C9	H26	1.087923
C9	H24	1.087167
C9	H25	1.089678
C10	H27	1.090276
C10	H28	1.091906
C10	H29	1.088941
C11	H32	1.089978
C11	H30	1.091119
C11	H31	1.091315
C12	C13	1.529818
C13	H33	1.093959
C13	C15	1.515093
C15	H36	1.089233
C15	H35	1.089944
C15	H34	1.089354
C16	C17	1.396515
C16	C18	1.390451
C17	C19	1.381843
C18	C20	1.387221
C18	H37	1.081218
C19	C21	1.386448
C19	H38	1.081275
C20	H39	1.081051
C20	C21	1.382122

Solvation input


CPCM Dielectric	-0.04046244Eh
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	-1762.90648528	Eh
Nuclear Repulsion	2068.22256736	Eh
Electronic Energy	-3831.12905264	Eh
One Electron Energy	-6528.27659107	Eh
Two Electron Energy	2697.14753843	Eh
Potential Energy	-3520.73501896	Eh
Kinetic Energy	1757.82853368	Eh
Virial Ratio	2.00288876
Dispersion correction	-0.025347409	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.98145	33.38345	-1.59799
y	-5.20290	2.97475	-2.22815
z	1.17788	-2.56991	-1.39203
μ [Debye]			7.81617

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.90648528	Eh
Final Single Point Energy	-1762.93183269
CPCM Dielectric	-0.04046244	Eh
Nuclear Repulsion	2068.22256736	Eh
Dispersion correction	-0.025347409	Eh

Report data

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