fenoxanil_CONF45_water

Title:	fenoxanil_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399950
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_CONF45_water
Cl	1.328094	-2.390702	-1.794558
Cl	4.169171	2.096135	-0.963430
O	0.330809	-1.945261	0.835426
O	-1.714954	0.183673	2.704593
N	-1.903493	-0.382782	0.520421
N	-1.236408	2.904338	0.655320
C	-2.665035	0.776313	0.074886
C	-2.769649	0.698181	-1.476505
C	-4.034116	0.874514	0.749946
C	-3.300709	1.982251	-2.099985
C	-3.617431	-0.488709	-1.924510
C	-1.431740	-0.545777	1.765591
C	-0.509562	-1.750192	1.963561
C	-1.870941	1.974788	0.411722
C	-1.312645	-3.021109	2.150673
C	1.207265	-0.977585	0.496089
C	1.782373	-1.077208	-0.772842
C	1.566297	0.096299	1.302783
C	2.695640	-0.144436	-1.226730
C	2.476556	1.042902	0.855868
C	3.034819	0.916890	-0.401898
H	-1.746996	0.547992	-1.839743
H	-1.562637	-1.000414	-0.203920
H	-3.945270	1.042855	1.819468
H	-4.608763	1.698094	0.329303
H	-4.589054	-0.048629	0.594400
H	-4.325115	2.194222	-1.791938
H	-2.686950	2.851892	-1.864683
H	-3.305160	1.876851	-3.184921
H	-3.546458	-0.587865	-3.007810
H	-3.297229	-1.439350	-1.496715
H	-4.670505	-0.347322	-1.679327
H	0.084341	-1.562210	2.862498
H	-1.905512	-3.257098	1.267198
H	-1.987817	-2.908857	2.997819
H	-0.648832	-3.858736	2.361724
H	1.159974	0.217211	2.297354
H	3.126662	-0.243058	-2.213592
H	2.741320	1.869397	1.500434

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	1.724975
Cl2	C21	1.729940
O3	C13	1.420199
O3	C16	1.348971
O4	C12	1.222306
N5	C7	1.456691
N5	C12	1.341479
N5	H23	1.011099
N6	C14	1.151536
C7	C8	1.556876
C7	C14	1.476613
C7	C9	1.529618
C8	C10	1.523019
C8	H22	1.095590
C8	C11	1.525828
C9	H24	1.086329
C9	H25	1.088781
C9	H26	1.088276
C10	H28	1.090111
C10	H27	1.090519
C10	H29	1.090053
C11	H31	1.090530
C11	H30	1.090141
C11	H32	1.090445
C12	C13	1.529778
C13	H33	1.093684
C13	C15	1.514986
C15	H36	1.089408
C15	H34	1.089821
C15	H35	1.089089
C16	C17	1.396732
C16	C18	1.390283
C17	C19	1.382076
C18	C20	1.387214
C18	H37	1.081152
C19	H38	1.081389
C19	C21	1.386291
C20	H39	1.081045
C20	C21	1.381851

Solvation input


CPCM Dielectric	-0.04071152Eh
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	-1762.90674774	Eh
Nuclear Repulsion	2024.44162471	Eh
Electronic Energy	-3787.34837245	Eh
One Electron Energy	-6440.66058210	Eh
Two Electron Energy	2653.31220965	Eh
Potential Energy	-3520.74059360	Eh
Kinetic Energy	1757.83384586	Eh
Virial Ratio	2.00288588
Dispersion correction	-0.022868471	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.38955	38.71773	-1.67182
y	-2.30274	0.01692	-2.28582
z	2.73666	-3.90531	-1.16864
μ [Debye]			7.78706

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.90674774	Eh
Final Single Point Energy	-1762.92961621
CPCM Dielectric	-0.04071152	Eh
Nuclear Repulsion	2024.44162471	Eh
Dispersion correction	-0.022868471	Eh

Report data

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