tebuconazole_CONF139_octanol

Title:	tebuconazole_CONF139_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433654
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H22ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
tebuconazole_CONF139_octanol
Cl	5.007767	3.899897	-1.290891
O	-1.788971	-0.827649	1.647338
N	-1.596390	-3.002674	0.069071
N	-0.707758	-3.335704	1.010083
N	-2.204916	-4.972863	0.745666
C	-1.776695	-0.484737	0.282591
C	-3.189008	0.114883	-0.013107
C	-0.654860	0.532119	-0.011067
C	-1.492308	-1.737821	-0.616494
C	-4.272643	-0.963144	0.103012
C	-3.530936	1.220250	0.994066
C	-3.246468	0.716562	-1.419539
C	0.687045	0.170596	0.634560
C	1.780849	1.089307	0.168981
C	-2.481667	-3.987396	-0.077192
C	2.567619	0.765681	-0.933043
C	2.012301	2.306015	0.805366
C	-1.114321	-4.522180	1.389571
C	3.559969	1.620655	-1.389078
C	2.998023	3.176243	0.364242
C	3.766424	2.823577	-0.733466
H	-0.939995	1.527839	0.334748
H	-0.520621	0.613760	-1.093387
H	-2.165297	-1.776246	-1.470328
H	-0.485796	-1.688081	-1.032239
H	-5.259532	-0.502360	0.030183
H	-4.232087	-1.490420	1.056074
H	-4.225002	-1.701033	-0.699581
H	-2.812250	2.040908	0.984932
H	-3.599022	0.846056	2.015007
H	-4.502457	1.651095	0.744806
H	-2.980135	0.001626	-2.201037
H	-4.262236	1.052460	-1.636621
H	-2.594070	1.583528	-1.529005
H	0.966495	-0.862164	0.405041
H	0.601200	0.236348	1.720907
H	-1.046254	-1.410362	1.852095
H	-3.290985	-3.950053	-0.788562
H	2.412744	-0.174917	-1.448573
H	1.419399	2.584802	1.668450
H	-0.601089	-5.080739	2.156731
H	4.164767	1.345962	-2.242776
H	3.164461	4.114157	0.876750

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	1.734970
O2	C6	1.407222
O2	H37	0.965975
N3	C15	1.332211
N3	C9	1.442458
N3	N4	1.336443
N4	C18	1.310355
N5	C18	1.344294
N5	C15	1.313328
C6	C7	1.562565
C6	C9	1.568263
C6	C8	1.542318
C7	C12	1.530807
C7	C11	1.533998
C7	C10	1.532935
C8	C13	1.532398
C8	H23	1.093664
C8	H22	1.091947
C9	H24	1.087853
C9	H25	1.090130
C10	H26	1.091593
C10	H27	1.089950
C10	H28	1.091286
C11	H29	1.090904
C11	H31	1.091609
C11	H30	1.089485
C12	H33	1.091667
C12	H34	1.090521
C12	H32	1.092157
C13	H36	1.091715
C13	H35	1.094242
C13	C14	1.502398
C14	C16	1.392192
C14	C17	1.392456
C15	H38	1.078164
C16	C19	1.386978
C16	H39	1.083735
C17	C20	1.386916
C17	H40	1.083591
C18	H41	1.078856
C19	C21	1.385450
C19	H42	1.081683
C20	H43	1.081688
C20	C21	1.385560

Solvation input


CPCM Dielectric	-0.02568825Eh
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	-1322.73780480	Eh
Nuclear Repulsion	1805.04970581	Eh
Electronic Energy	-3127.78751061	Eh
One Electron Energy	-5391.45526028	Eh
Two Electron Energy	2263.66774968	Eh
Potential Energy	-2640.91557811	Eh
Kinetic Energy	1318.17777331	Eh
Virial Ratio	2.00345934
Dispersion correction	-0.022912309	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.78506	35.03263	-0.75243
y	-6.26116	6.58790	0.32674
z	1.46142	-2.61242	-1.15101
μ [Debye]			3.59260

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.7378048	Eh
Final Single Point Energy	-1322.76071711
CPCM Dielectric	-0.02568825	Eh
Nuclear Repulsion	1805.04970581	Eh
Dispersion correction	-0.022912309	Eh

Report data

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