tebuconazole_CONF52_octanol

Title:	tebuconazole_CONF52_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433629
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_CONF52_octanol
Cl	5.326429	2.473655	-0.058332
O	-2.490025	-0.808335	1.917609
N	-1.207552	-2.511532	-0.154936
N	-0.836831	-2.928821	1.058882
N	0.520204	-3.782038	-0.493894
C	-2.327047	-0.401807	0.569971
C	-3.565428	0.508590	0.269895
C	-0.958693	0.314851	0.467253
C	-2.364301	-1.654099	-0.332550
C	-4.859942	-0.318004	0.282635
C	-3.700215	1.593812	1.345835
C	-3.472071	1.211932	-1.086925
C	-0.324245	0.570093	-0.907517
C	1.092281	1.045942	-0.738219
C	-0.392115	-3.033169	-1.071251
C	2.141636	0.139279	-0.609271
C	1.383891	2.404240	-0.651552
C	0.205786	-3.682272	0.809586
C	3.444003	0.566895	-0.401215
C	2.679841	2.853164	-0.442997
C	3.701762	1.926145	-0.318178
H	-0.244825	-0.283360	1.041848
H	-1.018167	1.264024	1.005080
H	-3.250193	-2.247624	-0.108472
H	-2.404559	-1.396247	-1.389569
H	-5.721297	0.352402	0.251784
H	-4.956337	-0.926807	1.182165
H	-4.951061	-0.975538	-0.584093
H	-2.806940	2.214429	1.435564
H	-3.924021	1.183282	2.329702
H	-4.521308	2.263752	1.081170
H	-3.237430	0.537169	-1.912453
H	-4.433905	1.672027	-1.323487
H	-2.736658	2.016246	-1.088768
H	-0.882223	1.313434	-1.473409
H	-0.322717	-0.335333	-1.516573
H	-1.862150	-1.524210	2.097157
H	-0.497526	-2.848200	-2.129125
H	1.949413	-0.925589	-0.676113
H	0.587874	3.132836	-0.750802
H	0.753747	-4.177343	1.595924
H	4.245437	-0.153530	-0.307008
H	2.886086	3.913296	-0.380688

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	1.734021
O2	C6	1.417023
O2	H37	0.968990
N3	C9	1.450795
N3	N4	1.336008
N3	C15	1.332920
N4	C18	1.310300
N5	C15	1.313953
N5	C18	1.344571
C6	C8	1.548077
C6	C9	1.544075
C6	C7	1.566032
C7	C12	1.531132
C7	C11	1.534119
C7	C10	1.535964
C8	C13	1.535469
C8	H22	1.094360
C8	H23	1.092577
C9	H25	1.088760
C9	H24	1.089627
C10	H26	1.091938
C10	H27	1.090453
C10	H28	1.091728
C11	H29	1.091401
C11	H31	1.092273
C11	H30	1.089320
C12	H34	1.089843
C12	H32	1.091722
C12	H33	1.092142
C13	H35	1.088177
C13	C14	1.503875
C13	H36	1.091214
C14	C16	1.392771
C14	C17	1.391949
C15	H38	1.079084
C16	C19	1.386471
C16	H39	1.084141
C17	C20	1.387269
C17	H40	1.083672
C18	H41	1.078742
C19	C21	1.385964
C19	H42	1.081750
C20	C21	1.385376
C20	H43	1.081804

Solvation input


CPCM Dielectric	-0.02526206Eh
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	-1322.73835221	Eh
Nuclear Repulsion	1846.51467244	Eh
Electronic Energy	-3169.25302464	Eh
One Electron Energy	-5474.37286737	Eh
Two Electron Energy	2305.11984273	Eh
Potential Energy	-2640.90214773	Eh
Kinetic Energy	1318.16379553	Eh
Virial Ratio	2.00347040
Dispersion correction	-0.024285681	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.36877	40.72063	-1.64814
y	0.54258	-0.29113	0.25145
z	-1.34310	-0.05195	-1.39505
μ [Debye]			5.52557

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73835221	Eh
Final Single Point Energy	-1322.76263789
CPCM Dielectric	-0.02526206	Eh
Nuclear Repulsion	1846.51467244	Eh
Dispersion correction	-0.024285681	Eh

Report data

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