tebuconazole_CONF95_octanol

Title:	tebuconazole_CONF95_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206432
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C16H22ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
tebuconazole_CONF95_octanol
Cl	4.255727	4.039328	0.059574
O	-1.246492	-0.480710	1.524800
N	-1.549333	-2.989080	-0.020443
N	-0.786175	-3.317056	1.026610
N	-0.285960	-4.605423	-0.728121
C	-1.871525	-0.535377	0.260142
C	-2.985104	0.563507	0.278854
C	-0.868710	-0.285488	-0.899563
C	-2.522368	-1.924294	0.081693
C	-4.092155	0.216016	1.282660
C	-2.386561	1.909404	0.706121
C	-3.627588	0.733420	-1.101581
C	0.601160	-0.702162	-0.672840
C	1.523706	0.471304	-0.470771
C	-1.238556	-3.763689	-1.059443
C	2.457709	0.812042	-1.444877
C	1.456355	1.264002	0.674969
C	-0.042485	-4.289252	0.555407
C	3.302042	1.903799	-1.293815
C	2.290542	2.357732	0.844714
C	3.209697	2.670531	-0.145125
H	-0.872852	0.773152	-1.159611
H	-1.242679	-0.788561	-1.794953
H	-3.170645	-2.159762	0.925119
H	-3.127009	-1.961212	-0.822408
H	-4.767672	1.066545	1.393415
H	-3.692799	-0.011694	2.271628
H	-4.708574	-0.626549	0.964181
H	-1.558101	2.231602	0.073466
H	-2.028341	1.892096	1.735334
H	-3.151841	2.686222	0.643175
H	-4.431810	1.469842	-1.043504
H	-2.926031	1.091330	-1.856043
H	-4.076752	-0.187934	-1.478074
H	0.946546	-1.261887	-1.543240
H	0.710351	-1.384439	0.170986
H	-0.809444	-1.323749	1.708293
H	-1.727596	-3.686584	-2.017969
H	2.534394	0.215418	-2.346197
H	0.738049	1.029114	1.449253
H	0.696978	-4.787219	1.162892
H	4.019767	2.148271	-2.065516
H	2.221513	2.959272	1.741454

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	C21	1.734845
O2	C6	1.411742
O2	H37	0.967158
N3	C9	1.446028
N3	N4	1.336525
N3	C15	1.332712
N4	C18	1.311591
N5	C18	1.344131
N5	C15	1.313670
C6	C7	1.564594
C6	C8	1.553383
C6	C9	1.544193
C7	C10	1.534255
C7	C11	1.533705
C7	C12	1.532076
C8	C13	1.544519
C8	H23	1.093004
C8	H22	1.090120
C9	H24	1.089530
C9	H25	1.088280
C10	H26	1.091783
C10	H28	1.091475
C10	H27	1.090594
C11	H31	1.092274
C11	H29	1.091059
C11	H30	1.089908
C12	H32	1.092000
C12	H34	1.091965
C12	H33	1.090640
C13	C14	1.506302
C13	H35	1.090954
C13	H36	1.090627
C14	C17	1.394857
C14	C16	1.391886
C15	H38	1.078831
C16	C19	1.388399
C16	H39	1.083614
C17	C20	1.385975
C17	H40	1.081967
C18	H41	1.078802
C19	C21	1.384158
C19	H42	1.081859
C20	C21	1.386532
C20	H43	1.082016

Solvation input


CPCM Dielectric	-0.02358199Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-1322.73596977	Eh
Nuclear Repulsion	1854.30691329	Eh
Electronic Energy	-3177.04288306	Eh
One Electron Energy	-5490.19595213	Eh
Two Electron Energy	2313.15306907	Eh
Potential Energy	-2640.89710698	Eh
Kinetic Energy	1318.16113722	Eh
Virial Ratio	2.00347062
Dispersion correction	-0.024712802	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.66340	32.68685	-1.97655
y	-5.99764	5.50041	-0.49723
z	-1.80426	0.74782	-1.05644
μ [Debye]			5.83510

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73596977	Eh
Final Single Point Energy	-1322.76068257
CPCM Dielectric	-0.02358199	Eh
Nuclear Repulsion	1854.30691329	Eh
Dispersion correction	-0.024712802	Eh

Report data

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