fenoxanil_CONF46_octanol

Title:	fenoxanil_CONF46_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399988
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_CONF46_octanol
Cl	1.384422	-2.432915	-1.769388
Cl	4.225969	2.058043	-0.956828
O	0.323829	-1.929128	0.822005
O	-1.738396	0.174437	2.708363
N	-1.903612	-0.363754	0.514262
N	-1.258187	2.923781	0.648148
C	-2.678673	0.788972	0.076176
C	-2.807138	0.699729	-1.473118
C	-4.038919	0.877417	0.771973
C	-3.344095	1.979831	-2.100332
C	-3.662248	-0.491356	-1.897528
C	-1.440891	-0.536707	1.764522
C	-0.511320	-1.738064	1.953497
C	-1.888325	1.993678	0.404221
C	-1.309008	-3.012713	2.141627
C	1.212824	-0.973630	0.489473
C	1.819140	-1.100471	-0.762736
C	1.559785	0.112975	1.284390
C	2.746775	-0.180154	-1.212253
C	2.485572	1.046416	0.841449
C	3.072838	0.894946	-0.399939
H	-1.789699	0.546079	-1.851378
H	-1.546970	-0.965959	-0.214258
H	-4.576956	-0.061115	0.648613
H	-3.936291	1.072007	1.835909
H	-4.638373	1.679056	0.343450
H	-3.368107	1.865981	-3.184757
H	-4.362324	2.201743	-1.777496
H	-2.722235	2.849518	-1.884742
H	-3.596830	-0.614111	-2.979120
H	-3.345901	-1.435344	-1.451425
H	-4.714360	-0.341798	-1.651941
H	0.085702	-1.549717	2.850946
H	-1.914508	-3.243651	1.264864
H	-1.973210	-2.909456	2.999106
H	-0.641351	-3.851748	2.336524
H	1.128314	0.257365	2.265324
H	3.200717	-0.299713	-2.186670
H	2.738287	1.884379	1.476342

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	1.725611
Cl2	C21	1.729922
O3	C13	1.419244
O3	C16	1.346798
O4	C12	1.218635
N5	C7	1.456508
N5	C12	1.344312
N5	H23	1.010240
N6	C14	1.149637
C7	C8	1.557170
C7	C14	1.477694
C7	C9	1.530433
C8	C10	1.523280
C8	H22	1.096299
C8	C11	1.526440
C9	H25	1.086443
C9	H26	1.088854
C9	H24	1.088827
C10	H29	1.090662
C10	H28	1.090990
C10	H27	1.090649
C11	H31	1.090961
C11	H30	1.090500
C11	H32	1.090697
C12	C13	1.530710
C13	H33	1.094223
C13	C15	1.515397
C15	H36	1.089830
C15	H34	1.090264
C15	H35	1.089540
C16	C17	1.397045
C16	C18	1.390318
C17	C19	1.381867
C18	C20	1.387296
C18	H37	1.081317
C19	H38	1.081594
C19	C21	1.386366
C20	H39	1.081266
C20	C21	1.381618

Solvation input


CPCM Dielectric	-0.03356873Eh
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	-1762.91581982	Eh
Nuclear Repulsion	2019.80104960	Eh
Electronic Energy	-3782.71686942	Eh
One Electron Energy	-6431.36131384	Eh
Two Electron Energy	2648.64444442	Eh
Potential Energy	-3520.75375386	Eh
Kinetic Energy	1757.83793403	Eh
Virial Ratio	2.00288871
Dispersion correction	-0.022731507	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.89572	39.27600	-1.61972
y	-2.06703	-0.07822	-2.14525
z	2.73526	-3.79300	-1.05774
μ [Debye]			7.34241

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.91581982	Eh
Final Single Point Energy	-1762.93855133
CPCM Dielectric	-0.03356873	Eh
Nuclear Repulsion	2019.8010496	Eh
Dispersion correction	-0.022731507	Eh

Report data

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