fenoxanil_CONF40_octanol

Title:	fenoxanil_CONF40_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399991
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_CONF40_octanol
Cl	1.503354	-2.351634	-1.773569
Cl	4.037833	2.288457	-0.807567
O	0.381889	-1.989872	0.820680
O	-1.808279	0.011359	2.673019
N	-1.856497	-0.447328	0.456978
N	-1.162651	2.816887	0.812826
C	-2.572287	0.744045	0.022341
C	-2.569103	0.746546	-1.535339
C	-3.982328	0.824340	0.607971
C	-3.033167	2.069911	-2.128605
C	-3.398461	-0.401131	-2.103578
C	-1.454757	-0.663217	1.721575
C	-0.510989	-1.852537	1.916250
C	-1.787310	1.911472	0.478711
C	-1.284622	-3.150169	2.029675
C	1.222057	-0.977941	0.527711
C	1.846835	-1.028527	-0.721025
C	1.496618	0.103121	1.358343
C	2.718591	-0.039047	-1.133891
C	2.360212	1.108921	0.950095
C	2.964604	1.033222	-0.290523
H	-1.524620	0.597568	-1.832447
H	-1.461173	-1.022474	-0.273880
H	-4.524941	1.670143	0.189007
H	-4.529644	-0.087405	0.375983
H	-3.962457	0.942779	1.687303
H	-4.076881	2.282913	-1.895057
H	-2.430513	2.915184	-1.796403
H	-2.948833	2.024734	-3.214596
H	-4.464588	-0.254630	-1.927639
H	-3.251942	-0.448900	-3.183043
H	-3.123199	-1.376836	-1.700857
H	0.039097	-1.677148	2.845960
H	-1.991968	-3.086257	2.855833
H	-0.606531	-3.978260	2.234579
H	-1.840695	-3.370272	1.118152
H	1.051075	0.188723	2.339829
H	3.188544	-0.102323	-2.105578
H	2.551808	1.942929	1.610820

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	1.725236
Cl2	C21	1.730540
O3	C13	1.419988
O3	C16	1.347486
O4	C12	1.218719
N5	C7	1.456240
N5	C12	1.344325
N5	H23	1.010558
N6	C14	1.149612
C7	C8	1.557685
C7	C14	1.478969
C7	C9	1.528929
C8	H22	1.096090
C8	C10	1.522700
C8	C11	1.525743
C9	H26	1.085993
C9	H24	1.088734
C9	H25	1.088417
C10	H29	1.090197
C10	H27	1.090529
C10	H28	1.089971
C11	H31	1.090410
C11	H30	1.090433
C11	H32	1.090850
C12	C13	1.530712
C13	H33	1.094402
C13	C15	1.514999
C15	H35	1.089737
C15	H36	1.090200
C15	H34	1.089477
C16	C17	1.397229
C16	C18	1.390693
C17	C19	1.381842
C18	C20	1.387117
C18	H37	1.081273
C19	H38	1.081219
C19	C21	1.386201
C20	H39	1.081127
C20	C21	1.382083

Solvation input


CPCM Dielectric	-0.03333676Eh
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	-1762.91519700	Eh
Nuclear Repulsion	2033.58545878	Eh
Electronic Energy	-3796.50065578	Eh
One Electron Energy	-6458.96160018	Eh
Two Electron Energy	2662.46094440	Eh
Potential Energy	-3520.76059751	Eh
Kinetic Energy	1757.84540051	Eh
Virial Ratio	2.00288410
Dispersion correction	-0.023252628	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.34108	37.83020	-1.51089
y	-2.66405	0.60410	-2.05995
z	1.02080	-2.27130	-1.25050
μ [Debye]			7.22959

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.915197	Eh
Final Single Point Energy	-1762.93844963
CPCM Dielectric	-0.03333676	Eh
Nuclear Repulsion	2033.58545878	Eh
Dispersion correction	-0.023252628	Eh

Report data

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