tebuconazole_CONF146_octanol

Title:	tebuconazole_CONF146_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206503
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_CONF146_octanol
Cl	4.919326	3.709375	-0.936383
O	-2.160535	-0.808632	1.664382
N	-1.420776	-2.846679	-0.007046
N	-0.221006	-3.289959	-0.392540
N	-1.058874	-4.613249	1.203789
C	-2.089482	-0.424256	0.309433
C	-3.411118	0.367516	0.019601
C	-0.849698	0.453468	0.061303
C	-2.050932	-1.690140	-0.605416
C	-4.638826	-0.442064	0.462191
C	-3.440346	1.689786	0.795307
C	-3.551698	0.682474	-1.473243
C	0.512633	-0.185699	0.360693
C	1.625539	0.776236	0.051405
C	-1.909209	-3.649007	0.942211
C	2.021175	1.743622	0.971480
C	2.266213	0.743497	-1.183992
C	-0.043131	-4.344442	0.361301
C	3.028890	2.649745	0.676920
C	3.276842	1.639950	-1.498211
C	3.650931	2.588250	-0.560110
H	-0.928632	1.358763	0.666287
H	-0.848554	0.780338	-0.980811
H	-3.056982	-1.996523	-0.883594
H	-1.521876	-1.485187	-1.534266
H	-4.628660	-0.661568	1.529312
H	-4.754097	-1.387135	-0.070738
H	-5.543946	0.134045	0.259900
H	-4.418634	2.160887	0.679802
H	-2.704602	2.410013	0.436236
H	-3.277019	1.543149	1.863728
H	-2.725289	1.282237	-1.857465
H	-3.629123	-0.212150	-2.094097
H	-4.464056	1.257966	-1.642280
H	0.658090	-1.094753	-0.222116
H	0.585600	-0.474582	1.413971
H	-1.279993	-1.002270	1.999837
H	-2.875776	-3.505369	1.397950
H	1.542750	1.792875	1.942625
H	1.979375	0.000263	-1.918564
H	0.850612	-4.945659	0.296851
H	3.325840	3.390667	1.407042
H	3.766955	1.592574	-2.461439

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	1.734165
O2	C6	1.410206
O2	H37	0.961967
N3	C9	1.446626
N3	N4	1.335871
N3	C15	1.335435
N4	C18	1.308377
N5	C18	1.346765
N5	C15	1.311966
C6	C7	1.567682
C6	C9	1.562337
C6	C8	1.539166
C7	C10	1.535765
C7	C11	1.533288
C7	C12	1.532170
C8	C13	1.534312
C8	H23	1.092175
C8	H22	1.091694
C9	H25	1.088425
C9	H24	1.087837
C10	H28	1.091817
C10	H27	1.091082
C10	H26	1.089510
C11	H29	1.091936
C11	H31	1.090734
C11	H30	1.090403
C12	H34	1.091862
C12	H33	1.091699
C12	H32	1.091006
C13	C14	1.503176
C13	H36	1.094610
C13	H35	1.089589
C14	C16	1.392444
C14	C17	1.392028
C15	H38	1.078231
C16	C19	1.386836
C16	H39	1.083715
C17	C20	1.386987
C17	H40	1.083637
C18	H41	1.079070
C19	C21	1.385987
C19	H42	1.081768
C20	C21	1.385370
C20	H43	1.081787

Solvation input


CPCM Dielectric	-0.02507549Eh
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	-1322.73567666	Eh
Nuclear Repulsion	1815.46390456	Eh
Electronic Energy	-3138.19958122	Eh
One Electron Energy	-5412.11499390	Eh
Two Electron Energy	2273.91541267	Eh
Potential Energy	-2640.90816563	Eh
Kinetic Energy	1318.17248897	Eh
Virial Ratio	2.00346175
Dispersion correction	-0.023228347	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.53036	37.18388	-1.34649
y	-4.17937	4.91135	0.73199
z	1.42380	-1.88329	-0.45949
μ [Debye]			4.06685

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73567666	Eh
Final Single Point Energy	-1322.75890501
CPCM Dielectric	-0.02507549	Eh
Nuclear Repulsion	1815.46390456	Eh
Dispersion correction	-0.023228347	Eh

Report data

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