fenoxanil_CONF15_water

Title:	fenoxanil_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399971
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_CONF15_water
Cl	1.277409	-2.471105	-1.806683
Cl	3.892173	2.171286	-1.111562
O	0.254390	-1.999078	0.810944
O	-1.818336	0.064382	2.745781
N	-1.944275	-0.396568	0.535804
N	-1.402929	2.919365	1.035155
C	-2.666040	0.798087	0.133885
C	-2.646866	0.915487	-1.416682
C	-4.094680	0.838561	0.684007
C	-3.476432	-0.173016	-2.088661
C	-1.234511	0.937935	-1.996526
C	-1.506464	-0.621376	1.782615
C	-0.574767	-1.821640	1.950587
C	-1.945719	1.975527	0.660177
C	-1.367157	-3.099998	2.134816
C	1.096141	-1.008740	0.448878
C	1.676263	-1.116092	-0.817064
C	1.409903	0.100378	1.226344
C	2.537194	-0.150578	-1.302706
C	2.267513	1.080120	0.747892
C	2.824183	0.950134	-0.510394
H	-3.118687	1.878383	-1.630987
H	-1.631405	-1.014405	-0.199839
H	-4.623201	-0.075773	0.422546
H	-4.104970	0.937885	1.766614
H	-4.633188	1.684981	0.258407
H	-3.458214	-0.019499	-3.168001
H	-3.079561	-1.173147	-1.901781
H	-4.520448	-0.158516	-1.778913
H	-0.575403	1.646322	-1.491508
H	-0.757960	-0.043661	-1.969572
H	-1.282874	1.232138	-3.044975
H	0.030200	-1.637655	2.843518
H	-0.696168	-3.936408	2.326659
H	-1.971904	-3.328598	1.257210
H	-2.030434	-3.000899	2.992847
H	1.005126	0.227741	2.220983
H	2.967738	-0.255619	-2.289126
H	2.493765	1.934949	1.369836

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	1.724671
Cl2	C21	1.730092
O3	C16	1.349224
O3	C13	1.420483
O4	C12	1.222791
N5	C12	1.340431
N5	H23	1.010337
N5	C7	1.452475
N6	C14	1.151547
C7	C14	1.477231
C7	C8	1.555123
C7	C9	1.531432
C8	H22	1.093485
C8	C10	1.524655
C8	C11	1.526915
C9	H25	1.087202
C9	H26	1.089749
C9	H24	1.087981
C10	H27	1.090355
C10	H28	1.092105
C10	H29	1.089093
C11	H31	1.091494
C11	H30	1.091457
C11	H32	1.090018
C12	C13	1.528695
C13	C15	1.515263
C13	H33	1.094149
C15	H34	1.089317
C15	H36	1.089024
C15	H35	1.090032
C16	C17	1.396666
C16	C18	1.390339
C17	C19	1.381763
C18	C20	1.387193
C18	H37	1.081375
C19	H38	1.081400
C19	C21	1.386250
C20	C21	1.382050
C20	H39	1.081081

Solvation input


CPCM Dielectric	-0.04073505Eh
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	-1762.90737087	Eh
Nuclear Repulsion	2061.82585905	Eh
Electronic Energy	-3824.73322992	Eh
One Electron Energy	-6515.28732879	Eh
Two Electron Energy	2690.55409887	Eh
Potential Energy	-3520.73926526	Eh
Kinetic Energy	1757.83189439	Eh
Virial Ratio	2.00288735
Dispersion correction	-0.025106471	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.62247	33.14245	-1.48002
y	-3.70061	1.52447	-2.17614
z	2.38609	-3.83152	-1.44543
μ [Debye]			7.63188

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.90737087	Eh
Final Single Point Energy	-1762.93247734
CPCM Dielectric	-0.04073505	Eh
Nuclear Repulsion	2061.82585905	Eh
Dispersion correction	-0.025106471	Eh

Report data

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