fenoxanil_CONF23_water

Title:	fenoxanil_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399965
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_CONF23_water
Cl	1.701888	-2.409518	-1.629941
Cl	3.857781	2.438849	-0.783853
O	0.318959	-1.946356	0.814877
O	-2.157462	-0.147452	2.576472
N	-1.908188	-0.434574	0.349987
N	-1.993797	2.866072	1.226989
C	-2.714079	0.698968	-0.070769
C	-2.441007	1.000283	-1.572254
C	-4.206963	0.488119	0.201669
C	-2.962487	-0.101420	-2.489382
C	-0.969012	1.283023	-1.862610
C	-1.634016	-0.718197	1.629974
C	-0.617788	-1.833160	1.874285
C	-2.289024	1.893708	0.685585
C	-1.318443	-3.172184	1.996795
C	1.136021	-0.909736	0.536379
C	1.877005	-1.005173	-0.643606
C	1.270699	0.237442	1.309986
C	2.721385	0.009667	-1.051205
C	2.107579	1.267668	0.906704
C	2.823366	1.150133	-0.269845
H	-3.010398	1.909108	-1.785228
H	-1.438829	-0.959026	-0.374409
H	-4.783543	1.313397	-0.215094
H	-4.544045	-0.437778	-0.259151
H	-4.413535	0.431277	1.267885
H	-2.770606	0.178103	-3.525404
H	-2.464276	-1.058403	-2.321520
H	-4.035707	-0.257027	-2.391695
H	-0.548889	2.051756	-1.212260
H	-0.348014	0.389794	-1.776063
H	-0.868375	1.639231	-2.887846
H	-0.109688	-1.602283	2.815838
H	-1.837878	-3.437694	1.076203
H	-2.047449	-3.134524	2.804603
H	-0.598621	-3.954810	2.233148
H	0.733199	0.356506	2.240828
H	3.279592	-0.088348	-1.972170
H	2.190833	2.154141	1.519859

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	1.725024
Cl2	C21	1.730609
O3	C16	1.348975
O3	C13	1.418680
O4	C12	1.222949
N5	C12	1.339395
N5	H23	1.009999
N5	C7	1.453070
N6	C14	1.151420
C7	C14	1.476532
C7	C9	1.532117
C7	C8	1.555576
C8	C10	1.525390
C8	H22	1.093402
C8	C11	1.526767
C9	H26	1.087529
C9	H24	1.089596
C9	H25	1.087780
C10	H27	1.090089
C10	H28	1.091883
C10	H29	1.088833
C11	H30	1.091059
C11	H32	1.090010
C11	H31	1.091323
C12	C13	1.528251
C13	C15	1.516216
C13	H33	1.094528
C15	H36	1.089270
C15	H34	1.089861
C15	H35	1.088771
C16	C18	1.390188
C16	C17	1.396614
C17	C19	1.381671
C18	C20	1.387217
C18	H37	1.081457
C19	H38	1.081378
C19	C21	1.386213
C20	H39	1.081076
C20	C21	1.382184

Solvation input


CPCM Dielectric	-0.04108389Eh
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	-1762.90776680	Eh
Nuclear Repulsion	2056.61265066	Eh
Electronic Energy	-3819.52041746	Eh
One Electron Energy	-6504.57524132	Eh
Two Electron Energy	2685.05482386	Eh
Potential Energy	-3520.73706604	Eh
Kinetic Energy	1757.82929924	Eh
Virial Ratio	2.00288906
Dispersion correction	-0.024959130	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.35577	32.51899	-0.83678
y	-4.30781	2.24445	-2.06336
z	-1.17647	-0.64525	-1.82172
μ [Debye]			7.31239

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.9077668	Eh
Final Single Point Energy	-1762.93272593
CPCM Dielectric	-0.04108389	Eh
Nuclear Repulsion	2056.61265066	Eh
Dispersion correction	-0.024959130	Eh

Report data

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