fenoxanil_CONF69_octanol

Title:	fenoxanil_CONF69_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399981
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_CONF69_octanol
Cl	1.245293	-0.589048	-2.089621
Cl	6.067552	0.223072	0.145270
O	0.287638	-0.577933	0.584518
O	-2.670121	0.163514	2.327535
N	-2.220388	-0.158186	0.138226
N	-4.469665	2.381521	0.601569
C	-3.552005	0.124416	-0.369818
C	-3.437357	0.308954	-1.909148
C	-4.527289	-0.996534	0.002285
C	-2.505345	1.454652	-2.293233
C	-4.793754	0.489836	-2.577179
C	-1.891135	-0.130686	1.435319
C	-0.459268	-0.514590	1.788189
C	-4.040346	1.389209	0.210959
C	-0.446367	-1.846782	2.519556
C	1.614510	-0.388383	0.573287
C	2.224726	-0.373426	-0.684334
C	2.414349	-0.207957	1.695765
C	3.586218	-0.185613	-0.825570
C	3.782285	-0.017248	1.566815
C	4.360264	-0.008226	0.310894
H	-3.003805	-0.630695	-2.270259
H	-1.515171	-0.412121	-0.537825
H	-5.548657	-0.749913	-0.281100
H	-4.234566	-1.911450	-0.513438
H	-4.517756	-1.183169	1.073817
H	-2.921170	2.423202	-2.008728
H	-1.513040	1.373643	-1.848685
H	-2.369248	1.466090	-3.375027
H	-5.318537	1.370916	-2.201462
H	-4.653972	0.629961	-3.649515
H	-5.445298	-0.373358	-2.450184
H	-0.082257	0.285062	2.434464
H	0.567333	-2.136165	2.795508
H	-0.870833	-2.635797	1.897852
H	-1.029768	-1.778340	3.436227
H	1.991478	-0.217347	2.690751
H	4.032971	-0.175930	-1.810449
H	4.384583	0.118463	2.454474

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	1.726445
Cl2	C21	1.730827
O3	C13	1.417993
O3	C16	1.340390
O4	C12	1.220419
N5	H23	1.009385
N5	C12	1.338512
N5	C7	1.452989
N6	C14	1.149597
C7	C9	1.531721
C7	C8	1.554585
C7	C14	1.474951
C8	C10	1.526038
C8	C11	1.522760
C8	H22	1.096042
C9	H24	1.088265
C9	H26	1.087706
C9	H25	1.090288
C10	H29	1.090381
C10	H27	1.091761
C10	H28	1.090346
C11	H30	1.092182
C11	H31	1.090449
C11	H32	1.088917
C12	C13	1.523858
C13	C15	1.519803
C13	H33	1.095104
C15	H34	1.089715
C15	H36	1.088727
C15	H35	1.090519
C16	C17	1.397926
C16	C18	1.390055
C17	C19	1.381623
C18	H37	1.081159
C18	C20	1.387172
C19	C21	1.386421
C19	H38	1.081512
C20	C21	1.382562
C20	H39	1.081258

Solvation input


CPCM Dielectric	-0.03433692Eh
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	-1762.91699950	Eh
Nuclear Repulsion	1947.69694327	Eh
Electronic Energy	-3710.61394277	Eh
One Electron Energy	-6286.64463364	Eh
Two Electron Energy	2576.03069087	Eh
Potential Energy	-3520.76418453	Eh
Kinetic Energy	1757.84718503	Eh
Virial Ratio	2.00288410
Dispersion correction	-0.021096376	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.08374	41.07046	0.98672
y	-3.59150	1.40238	-2.18912
z	-1.29965	0.15728	-1.14237
μ [Debye]			6.75893

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.9169995	Eh
Final Single Point Energy	-1762.93809588
CPCM Dielectric	-0.03433692	Eh
Nuclear Repulsion	1947.69694327	Eh
Dispersion correction	-0.021096376	Eh

Report data

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