fenbuconazole_CONF17_octanol

Title:	fenbuconazole_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209239
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H17ClN4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
fenbuconazole_CONF17_octanol
Cl	4.828752	-1.803395	-1.939655
N	-3.276494	0.112995	-0.643254
N	-3.862229	1.276748	-0.349727
N	-3.856329	0.940179	-2.562689
N	-0.028412	-1.174164	-1.583373
C	-1.191495	-0.413462	0.630941
C	-0.735767	-1.308641	1.806997
C	-2.696542	-0.708102	0.385690
C	-0.987839	1.070571	0.897843
C	0.671312	-1.044035	2.342149
C	1.752062	-1.231064	1.315817
C	-0.492308	-0.825173	-0.590550
C	-1.471526	1.612720	2.086275
C	-0.376673	1.913572	-0.021446
C	2.428416	-0.142766	0.775861
C	2.067063	-2.503850	0.845735
C	-1.336313	2.965082	2.352693
C	-0.244294	3.270925	0.242683
C	-3.278209	-0.073611	-1.968180
C	-0.720930	3.801377	1.430202
C	3.375922	-0.307329	-0.223968
C	3.009200	-2.689472	-0.151109
C	-4.193815	1.735633	-1.527413
C	3.651484	-1.582563	-0.684987
H	-0.829389	-2.353281	1.500275
H	-1.445617	-1.173721	2.625654
H	-2.831448	-1.756801	0.121912
H	-3.249321	-0.525254	1.305329
H	0.829156	-1.731217	3.176927
H	0.726200	-0.037827	2.761001
H	-1.961215	0.984138	2.820078
H	0.008147	1.527005	-0.956684
H	2.212628	0.857321	1.131245
H	1.564977	-3.372162	1.256687
H	-1.714712	3.366820	3.283719
H	0.235502	3.910548	-0.486738
H	-2.865308	-0.950451	-2.441787
H	-0.615444	4.858332	1.637833
H	3.888092	0.552202	-0.635227
H	3.239332	-3.685235	-0.505713
H	-4.705867	2.677820	-1.646783

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	C24	1.734623
N2	C8	1.438496
N2	C19	1.338004
N2	N3	1.335502
N3	C23	1.306702
N4	C23	1.348496
N4	C19	1.309746
N5	C12	1.150083
C6	C8	1.553102
C6	C7	1.546655
C6	C9	1.521534
C6	C12	1.466427
C7	C10	1.528488
C7	H25	1.092756
C7	H26	1.091920
C8	H27	1.089747
C8	H28	1.088455
C9	C13	1.392928
C9	C14	1.388981
C10	C11	1.502118
C10	H29	1.092698
C10	H30	1.091286
C11	C16	1.392906
C11	C15	1.390467
C13	C17	1.384971
C13	H31	1.083226
C14	C18	1.389135
C14	H32	1.082678
C15	C21	1.387266
C15	H33	1.083068
C16	C22	1.384115
C16	H34	1.083945
C17	C20	1.388912
C17	H35	1.082307
C18	C20	1.385194
C18	H36	1.082302
C19	H37	1.078721
C20	H38	1.082309
C21	C24	1.383725
C21	H39	1.081779
C22	C24	1.386651
C22	H40	1.081780
C23	H41	1.078964

Solvation input


CPCM Dielectric	-0.03456501Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1413.54109827	Eh
Nuclear Repulsion	2124.21130796	Eh
Electronic Energy	-3537.75240622	Eh
One Electron Energy	-6148.84777923	Eh
Two Electron Energy	2611.09537301	Eh
Potential Energy	-2822.29469100	Eh
Kinetic Energy	1408.75359273	Eh
Virial Ratio	2.00339840
Dispersion correction	-0.025328535	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.58998	12.79856	-0.79141
y	5.46983	-5.96432	-0.49449
z	16.86929	-13.71007	3.15922
μ [Debye]			8.37310

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.54109827	Eh
Final Single Point Energy	-1413.5664268
CPCM Dielectric	-0.03456501	Eh
Nuclear Repulsion	2124.21130796	Eh
Dispersion correction	-0.025328535	Eh

Report data

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