fenoxanil_CONF15_octanol

Title:	fenoxanil_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400006
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_octanol
Cl	1.364265	-2.287553	-1.821810
Cl	3.905745	2.345153	-0.833503
O	0.318582	-1.983277	0.813997
O	-1.755228	0.084763	2.694292
N	-1.919972	-0.409169	0.492530
N	-1.108074	2.866633	0.737375
C	-2.599032	0.806350	0.075892
C	-2.714102	0.831617	-1.474878
C	-3.972331	0.970900	0.735633
C	-3.694836	-0.212711	-1.997900
C	-1.365534	0.700656	-2.178910
C	-1.474779	-0.623447	1.743175
C	-0.571898	-1.848071	1.912785
C	-1.761259	1.959064	0.469531
C	-1.384966	-3.124423	1.989308
C	1.150658	-0.965419	0.517210
C	1.735608	-0.985905	-0.750889
C	1.456809	0.091675	1.367125
C	2.586993	0.018546	-1.170613
C	2.302471	1.110855	0.954421
C	2.859077	1.071182	-0.310001
H	-3.120845	1.819313	-1.709804
H	-1.613102	-1.038079	-0.235705
H	-4.553879	0.059466	0.610151
H	-3.888014	1.175759	1.799651
H	-4.512831	1.796271	0.272247
H	-3.727759	-0.161354	-3.086950
H	-3.402267	-1.231436	-1.734555
H	-4.710402	-0.049723	-1.639451
H	-0.608846	1.377177	-1.778643
H	-0.965860	-0.314625	-2.139614
H	-1.486054	0.943750	-3.235038
H	-0.018380	-1.713139	2.847079
H	-0.734202	-3.978795	2.174439
H	-1.943648	-3.304034	1.070305
H	-2.094344	-3.061268	2.814002
H	1.050074	0.145860	2.367608
H	3.021908	-0.018041	-2.160080
H	2.519243	1.927003	1.629774

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	1.725994
Cl2	C21	1.729905
O3	C16	1.347764
O3	C13	1.420764
O4	C12	1.218539
N5	H23	1.009962
N5	C12	1.344702
N5	C7	1.453340
N6	C14	1.149814
C7	C8	1.555239
C7	C14	1.478366
C7	C9	1.532412
C8	H22	1.093697
C8	C10	1.525127
C8	C11	1.526908
C9	H24	1.088419
C9	H26	1.090002
C9	H25	1.086835
C10	H28	1.092130
C10	H29	1.089231
C10	H27	1.090757
C11	H30	1.091087
C11	H31	1.091824
C11	H32	1.090425
C12	C13	1.530904
C13	C15	1.515259
C13	H33	1.094301
C15	H34	1.089825
C15	H36	1.089645
C15	H35	1.090391
C16	C17	1.396661
C16	C18	1.390515
C17	C19	1.382008
C18	C20	1.387154
C18	H37	1.081358
C19	C21	1.386624
C19	H38	1.081450
C20	H39	1.081291
C20	C21	1.382081

Solvation input


CPCM Dielectric	-0.03318276Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1762.91472712	Eh
Nuclear Repulsion	2064.19854033	Eh
Electronic Energy	-3827.11326744	Eh
One Electron Energy	-6520.31221423	Eh
Two Electron Energy	2693.19894678	Eh
Potential Energy	-3520.75039293	Eh
Kinetic Energy	1757.83566581	Eh
Virial Ratio	2.00288938
Dispersion correction	-0.025094214	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.03844	34.35355	-1.68489
y	-5.28457	3.17416	-2.11041
z	1.63433	-2.76826	-1.13393
μ [Debye]			7.44470

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.91472712	Eh
Final Single Point Energy	-1762.93982133
CPCM Dielectric	-0.03318276	Eh
Nuclear Repulsion	2064.19854033	Eh
Dispersion correction	-0.025094214	Eh

Report data

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