tebuconazole_CONF17_water

Title:	tebuconazole_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206405
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_CONF17_water
Cl	5.204302	2.966240	-0.954755
O	-2.595954	0.384670	1.967418
N	-1.509551	-2.625187	0.235748
N	-0.243151	-2.631201	-0.190213
N	-1.400524	-4.279722	-1.174446
C	-2.169445	-0.215323	0.751744
C	-3.277777	-0.013029	-0.344732
C	-0.833183	0.397616	0.306680
C	-1.995235	-1.680104	1.212941
C	-3.691175	1.466098	-0.401325
C	-2.801149	-0.398339	-1.750128
C	-4.538772	-0.816652	-0.011549
C	0.273918	0.403464	1.364068
C	1.518021	1.040236	0.813698
C	-2.180251	-3.613459	-0.357430
C	2.364936	0.323948	-0.029958
C	1.834080	2.366512	1.091372
C	-0.229352	-3.632190	-1.032672
C	3.497492	0.905696	-0.578234
C	2.963496	2.967839	0.553252
C	3.787230	2.228315	-0.278994
H	-1.005633	1.431407	-0.008192
H	-0.464741	-0.124933	-0.575564
H	-1.309320	-1.701992	2.059211
H	-2.943732	-2.068301	1.581589
H	-4.190450	1.800344	0.509615
H	-4.403201	1.611369	-1.215403
H	-2.853265	2.137351	-0.595504
H	-3.629696	-0.293359	-2.453309
H	-2.454020	-1.427792	-1.828762
H	-2.000526	0.249412	-2.107684
H	-5.351015	-0.520247	-0.677461
H	-4.411195	-1.891403	-0.144230
H	-4.878898	-0.642300	1.010054
H	0.506497	-0.616311	1.674950
H	-0.049219	0.944113	2.254652
H	-2.578781	1.341963	1.861890
H	-3.219625	-3.821849	-0.160208
H	2.137230	-0.709336	-0.264273
H	1.192183	2.946744	1.743215
H	0.668386	-3.913413	-1.560712
H	4.145209	0.333140	-1.228327
H	3.194756	3.998740	0.784742

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	1.734727
O2	C6	1.421184
O2	H37	0.963245
N3	C9	1.443599
N3	N4	1.336132
N3	C15	1.333559
N4	C18	1.308398
N5	C18	1.345749
N5	C15	1.311257
C6	C7	1.572127
C6	C9	1.545521
C6	C8	1.536025
C7	C10	1.536853
C7	C11	1.533224
C7	C12	1.531969
C8	C13	1.530940
C8	H22	1.094352
C8	H23	1.089569
C9	H24	1.089556
C9	H25	1.089149
C10	H27	1.091241
C10	H26	1.091241
C10	H28	1.091045
C11	H29	1.091776
C11	H31	1.090149
C11	H30	1.089245
C12	H32	1.091345
C12	H34	1.090760
C12	H33	1.090399
C13	C14	1.502058
C13	H35	1.091184
C13	H36	1.090806
C14	C16	1.393589
C14	C17	1.391404
C15	H38	1.078249
C16	C19	1.386261
C16	H39	1.083711
C17	C20	1.388073
C17	H40	1.083328
C18	H41	1.078817
C19	C21	1.386656
C19	H42	1.081655
C20	C21	1.384943
C20	H43	1.081585

Solvation input


CPCM Dielectric	-0.02959955Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1322.72842078	Eh
Nuclear Repulsion	1835.72742383	Eh
Electronic Energy	-3158.45584460	Eh
One Electron Energy	-5453.01018488	Eh
Two Electron Energy	2294.55434027	Eh
Potential Energy	-2640.92312355	Eh
Kinetic Energy	1318.19470277	Eh
Virial Ratio	2.00343934
Dispersion correction	-0.024202360	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.77220	36.90333	-1.86887
y	-4.75533	5.58267	0.82734
z	2.03686	-1.32860	0.70826
μ [Debye]			5.49805

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.72842078	Eh
Final Single Point Energy	-1322.75262314
CPCM Dielectric	-0.02959955	Eh
Nuclear Repulsion	1835.72742383	Eh
Dispersion correction	-0.024202360	Eh

Report data

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