fenoxanil_CONF26_water

Title:	fenoxanil_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399962
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_CONF26_water
Cl	1.202037	-2.392454	-1.859675
Cl	3.919683	2.176626	-1.066773
O	0.264738	-2.001639	0.806231
O	-1.691787	0.127087	2.754233
N	-1.956417	-0.395923	0.568884
N	-1.164381	2.885359	0.844051
C	-2.639597	0.819962	0.160060
C	-2.748261	0.860703	-1.391327
C	-4.014327	0.978482	0.816168
C	-3.705590	-0.195628	-1.933129
C	-1.394296	0.760066	-2.089878
C	-1.460020	-0.598769	1.798686
C	-0.561436	-1.827469	1.949871
C	-1.804190	1.970783	0.561560
C	-1.383081	-3.090369	2.107304
C	1.110340	-1.011561	0.452678
C	1.649261	-1.079428	-0.833819
C	1.472313	0.057866	1.264221
C	2.513764	-0.110599	-1.307484
C	2.334257	1.040053	0.798881
C	2.847443	0.951260	-0.481136
H	-3.171897	1.843711	-1.614824
H	-1.691143	-1.041517	-0.161798
H	-4.612199	0.085823	0.648147
H	-3.936145	1.138157	1.887698
H	-4.535359	1.831222	0.382692
H	-3.380017	-1.211592	-1.700897
H	-4.721278	-0.071205	-1.561488
H	-3.747669	-0.115275	-3.019760
H	-1.515096	1.015686	-3.142281
H	-0.648326	1.440365	-1.676515
H	-0.983029	-0.250558	-2.059649
H	0.046078	-1.675399	2.846775
H	-0.731622	-3.944733	2.287355
H	-1.988064	-3.290737	1.223271
H	-2.048154	-2.992059	2.964166
H	1.104048	0.148782	2.276626
H	2.912704	-0.183877	-2.309839
H	2.598608	1.863705	1.447149

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	1.725232
Cl2	C21	1.730373
O3	C13	1.421552
O3	C16	1.349184
O4	C12	1.222151
N5	H23	1.010474
N5	C12	1.341629
N5	C7	1.453358
N6	C14	1.151350
C7	C8	1.555721
C7	C14	1.477666
C7	C9	1.531499
C8	C11	1.526867
C8	H22	1.093491
C8	C10	1.525078
C9	H24	1.087438
C9	H26	1.089285
C9	H25	1.086179
C10	H27	1.091839
C10	H28	1.088678
C10	H29	1.090410
C11	H31	1.090939
C11	H32	1.091520
C11	H30	1.089718
C12	C13	1.529710
C13	H33	1.093908
C13	C15	1.514860
C15	H34	1.089383
C15	H36	1.089128
C15	H35	1.089801
C16	C17	1.396466
C16	C18	1.390432
C17	C19	1.382155
C18	C20	1.387148
C18	H37	1.081133
C19	H38	1.081313
C19	C21	1.386267
C20	H39	1.080988
C20	C21	1.381914

Solvation input


CPCM Dielectric	-0.04055778Eh
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	-1762.90688304	Eh
Nuclear Repulsion	2062.52832824	Eh
Electronic Energy	-3825.43521128	Eh
One Electron Energy	-6516.89408237	Eh
Two Electron Energy	2691.45887109	Eh
Potential Energy	-3520.73882845	Eh
Kinetic Energy	1757.83194541	Eh
Virial Ratio	2.00288704
Dispersion correction	-0.025050820	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.62002	33.86481	-1.75521
y	-4.19687	1.98440	-2.21247
z	3.03531	-4.27975	-1.24443
μ [Debye]			7.84440

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.90688304	Eh
Final Single Point Energy	-1762.93193386
CPCM Dielectric	-0.04055778	Eh
Nuclear Repulsion	2062.52832824	Eh
Dispersion correction	-0.025050820	Eh

Report data

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