fenoxanil_CONF19_water

Title:	fenoxanil_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399968
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_CONF19_water
Cl	2.118958	-1.767860	-1.909297
Cl	3.880979	2.673906	0.549257
O	0.463539	-2.081980	0.394372
O	-2.424104	-0.689903	1.834907
N	-1.804474	-0.709306	-0.338627
N	-5.106548	0.060179	0.047987
C	-2.643114	0.388404	-0.793398
C	-2.091893	1.758522	-0.304010
C	-2.739162	0.297943	-2.318909
C	-3.046376	2.913592	-0.580228
C	-0.721954	2.047339	-0.906876
C	-1.712876	-1.115295	0.935117
C	-0.687439	-2.215355	1.213774
C	-4.008957	0.185879	-0.276341
C	-1.285267	-3.579930	0.933789
C	1.223620	-0.972627	0.506721
C	2.092207	-0.701476	-0.553096
C	1.196909	-0.091956	1.582270
C	2.915893	0.408735	-0.545582
C	2.013840	1.029039	1.598578
C	2.864942	1.273006	0.536817
H	-1.977818	1.675888	0.779599
H	-1.193394	-1.119068	-1.031065
H	-3.346156	1.106123	-2.720054
H	-1.745813	0.362081	-2.761899
H	-3.187237	-0.647433	-2.621892
H	-4.017105	2.781199	-0.101323
H	-2.619071	3.836227	-0.186738
H	-3.211526	3.063692	-1.647976
H	-0.791541	2.302663	-1.965240
H	-0.273868	2.900141	-0.396472
H	-0.030372	1.211072	-0.807109
H	-0.422882	-2.152313	2.272958
H	-2.181577	-3.719520	1.536355
H	-0.577659	-4.363058	1.203302
H	-1.554451	-3.695287	-0.115851
H	0.548535	-0.257355	2.431864
H	3.577274	0.598308	-1.379764
H	1.975008	1.701505	2.444232

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	1.725448
Cl2	C21	1.730609
O3	C16	1.349448
O3	C13	1.419140
O4	C12	1.223285
N5	H23	1.010344
N5	C12	1.340015
N5	C7	1.454339
N6	C14	1.151388
C7	C9	1.531206
C7	C8	1.555818
C7	C14	1.474412
C8	C10	1.523654
C8	H22	1.092726
C8	C11	1.524334
C9	H24	1.087435
C9	H25	1.089539
C9	H26	1.089177
C10	H28	1.090266
C10	H27	1.090501
C10	H29	1.090821
C11	H31	1.090213
C11	H32	1.089762
C11	H30	1.090948
C12	C13	1.529478
C13	H33	1.093543
C13	C15	1.515868
C15	H34	1.089010
C15	H36	1.089730
C15	H35	1.089328
C16	C17	1.396846
C16	C18	1.390360
C17	C19	1.382419
C18	H37	1.081460
C18	C20	1.387181
C19	H38	1.081306
C19	C21	1.386055
C20	C21	1.382473
C20	H39	1.081133

Solvation input


CPCM Dielectric	-0.04228184Eh
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	-1762.90820561	Eh
Nuclear Repulsion	2039.75012183	Eh
Electronic Energy	-3802.65832744	Eh
One Electron Energy	-6470.39297160	Eh
Two Electron Energy	2667.73464416	Eh
Potential Energy	-3520.73842725	Eh
Kinetic Energy	1757.83022164	Eh
Virial Ratio	2.00288878
Dispersion correction	-0.024614505	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.14540	29.02903	1.88363
y	3.81280	-3.95039	-0.13759
z	-2.49139	1.10368	-1.38771
μ [Debye]			5.95710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.90820561	Eh
Final Single Point Energy	-1762.93282011
CPCM Dielectric	-0.04228184	Eh
Nuclear Repulsion	2039.75012183	Eh
Dispersion correction	-0.024614505	Eh

Report data

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