tebuconazole_CONF51_octanol

Title:	tebuconazole_CONF51_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206458
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_CONF51_octanol
Cl	5.334367	2.380695	0.204941
O	-2.595073	-0.750042	1.800921
N	-1.175376	-2.484018	-0.154882
N	-0.848924	-2.858323	1.085505
N	0.607084	-3.703349	-0.380896
C	-2.369359	-0.378543	0.452149
C	-3.606980	0.497522	0.058852
C	-1.008239	0.359272	0.405463
C	-2.337729	-1.656084	-0.412983
C	-3.797363	1.632749	1.071838
C	-3.470391	1.131710	-1.327856
C	-4.889093	-0.348675	0.061637
C	-0.309106	0.610164	-0.939109
C	1.109386	1.052268	-0.703693
C	-0.301678	-2.999736	-1.018862
C	1.425613	2.402663	-0.587399
C	2.132997	0.122341	-0.538322
C	0.227478	-3.584351	0.902951
C	2.718976	2.821243	-0.310334
C	3.432309	0.519430	-0.261961
C	3.713804	1.871429	-0.146701
H	-0.316227	-0.221973	1.022274
H	-1.108323	1.312945	0.928990
H	-3.223316	-2.259293	-0.216147
H	-2.327834	-1.429232	-1.477477
H	-4.010397	1.267535	2.076400
H	-4.643728	2.252763	0.767321
H	-2.930136	2.293567	1.129631
H	-4.424215	1.577083	-1.617424
H	-3.210318	0.415939	-2.109668
H	-2.735606	1.935385	-1.348379
H	-5.757217	0.304926	-0.041788
H	-4.932552	-1.051092	-0.772720
H	-5.015085	-0.911669	0.986257
H	-0.825454	1.373954	-1.517493
H	-0.303621	-0.287934	-1.559029
H	-1.960480	-1.443610	2.035707
H	-0.367075	-2.842146	-2.083965
H	0.651948	3.150333	-0.715881
H	1.924178	-0.937429	-0.628826
H	0.753802	-4.040259	1.726708
H	2.942796	3.876029	-0.225330
H	4.212226	-0.219948	-0.139633

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	1.734713
O2	C6	1.417090
O2	H37	0.968953
N3	C9	1.450226
N3	N4	1.336127
N3	C15	1.332582
N4	C18	1.311138
N5	C18	1.344070
N5	C15	1.314504
C6	C7	1.566486
C6	C8	1.548935
C6	C9	1.543232
C7	C12	1.536187
C7	C10	1.533338
C7	C11	1.530951
C8	C13	1.536101
C8	H22	1.094158
C8	H23	1.092515
C9	H24	1.089436
C9	H25	1.088443
C10	H27	1.092466
C10	H28	1.091835
C10	H26	1.089913
C11	H29	1.091782
C11	H30	1.091419
C11	H31	1.089139
C12	H32	1.091572
C12	H33	1.091526
C12	H34	1.089843
C13	C14	1.504326
C13	H36	1.091289
C13	H35	1.088356
C14	C17	1.392800
C14	C16	1.391794
C15	H38	1.078682
C16	C19	1.387358
C16	H39	1.083548
C17	C20	1.386458
C17	H40	1.083932
C18	H41	1.078631
C19	C21	1.385137
C19	H42	1.081617
C20	C21	1.385794
C20	H43	1.081626

Solvation input


CPCM Dielectric	-0.02519355Eh
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	-1322.73826980	Eh
Nuclear Repulsion	1849.08782881	Eh
Electronic Energy	-3171.82609860	Eh
One Electron Energy	-5479.52682245	Eh
Two Electron Energy	2307.70072384	Eh
Potential Energy	-2640.90316663	Eh
Kinetic Energy	1318.16489684	Eh
Virial Ratio	2.00346950
Dispersion correction	-0.024403005	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.60127	41.00368	-1.59759
y	0.69717	-0.46946	0.22771
z	-3.81726	2.33236	-1.48490
μ [Debye]			5.57408

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.7382698	Eh
Final Single Point Energy	-1322.7626728
CPCM Dielectric	-0.02519355	Eh
Nuclear Repulsion	1849.08782881	Eh
Dispersion correction	-0.024403005	Eh

Report data

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