fenoxanil_CONF14_octanol

Title:	fenoxanil_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400007
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_CONF14_octanol
Cl	1.679251	-2.412958	-1.642454
Cl	3.868377	2.421804	-0.794596
O	0.318137	-1.949420	0.812714
O	-2.100125	-0.112268	2.600345
N	-1.901692	-0.419386	0.370815
N	-1.816306	2.893006	1.159447
C	-2.692878	0.727554	-0.040118
C	-2.486197	0.977356	-1.561858
C	-4.175399	0.567618	0.312867
C	-3.103410	-0.123431	-2.418821
C	-1.019899	1.187211	-1.933429
C	-1.610687	-0.700313	1.650851
C	-0.611609	-1.836019	1.877810
C	-2.187121	1.925854	0.660609
C	-1.330673	-3.166575	1.985801
C	1.139123	-0.918623	0.534117
C	1.869517	-1.012361	-0.652761
C	1.290055	0.222970	1.313159
C	2.714488	0.000655	-1.063356
C	2.129506	1.250362	0.907940
C	2.831426	1.136534	-0.277228
H	-3.025069	1.905377	-1.772854
H	-1.461434	-0.962064	-0.357850
H	-4.329666	0.563921	1.389566
H	-4.755854	1.386841	-0.111697
H	-4.554992	-0.371253	-0.086043
H	-2.654788	-1.102069	-2.235101
H	-4.179382	-0.213520	-2.275771
H	-2.938839	0.107374	-3.471825
H	-0.433162	0.269975	-1.859390
H	-0.954982	1.518050	-2.970367
H	-0.532891	1.949291	-1.323129
H	-0.096448	-1.624791	2.820553
H	-1.861855	-3.411870	1.065734
H	-2.053207	-3.131310	2.800167
H	-0.621139	-3.964370	2.204000
H	0.760969	0.341364	2.249214
H	3.263590	-0.095373	-1.990182
H	2.223789	2.132982	1.525567

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	1.725504
Cl2	C21	1.730565
O3	C16	1.346914
O3	C13	1.418350
O4	C12	1.219379
N5	C12	1.342422
N5	H23	1.009594
N5	C7	1.452691
N6	C14	1.149663
C7	C14	1.477407
C7	C9	1.532334
C7	C8	1.555895
C8	H22	1.093675
C8	C10	1.525474
C8	C11	1.527133
C9	H24	1.087701
C9	H25	1.090096
C9	H26	1.088439
C10	H27	1.092130
C10	H28	1.089172
C10	H29	1.090492
C11	H32	1.091059
C11	H31	1.090371
C11	H30	1.091359
C12	C13	1.529541
C13	C15	1.516276
C13	H33	1.094885
C15	H36	1.089737
C15	H34	1.090343
C15	H35	1.089262
C16	C18	1.390295
C16	C17	1.396761
C17	C19	1.381581
C18	C20	1.387233
C18	H37	1.081734
C19	H38	1.081546
C19	C21	1.386323
C20	H39	1.081374
C20	C21	1.382126

Solvation input


CPCM Dielectric	-0.03386636Eh
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	-1762.91604224	Eh
Nuclear Repulsion	2057.09882652	Eh
Electronic Energy	-3820.01486876	Eh
One Electron Energy	-6505.66398219	Eh
Two Electron Energy	2685.64911343	Eh
Potential Energy	-3520.75236435	Eh
Kinetic Energy	1757.83632211	Eh
Virial Ratio	2.00288976
Dispersion correction	-0.024961202	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.98289	32.98331	-0.99958
y	-4.44410	2.43593	-2.00817
z	-0.83062	-0.77953	-1.61015
μ [Debye]			7.01854

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.91604224	Eh
Final Single Point Energy	-1762.94100344
CPCM Dielectric	-0.03386636	Eh
Nuclear Repulsion	2057.09882652	Eh
Dispersion correction	-0.024961202	Eh

Report data

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