Title: tebuconazole_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/206429
Program: Orca 4.2.1 - RELEASE
Author: Pla Terrada, Paula
Formula: C16H22ClN3O
Calculation type: Single point
Method:

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO

Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Cl1 C21 1.735389
O2 C6 1.412228
O2 H37 0.968631
N3 C9 1.447694
N3 N4 1.338828
N3 C15 1.331660
N4 C18 1.309987
N5 C18 1.343493
N5 C15 1.313194
C6 C7 1.565523
C6 C8 1.557552
C6 C9 1.544215
C7 C10 1.534062
C7 C11 1.533076
C7 C12 1.532339
C8 C13 1.532201
C8 H23 1.093617
C8 H22 1.089784
C9 H24 1.089525
C9 H25 1.087885
C10 H26 1.091766
C10 H28 1.091002
C10 H27 1.088932
C11 H30 1.091981
C11 H31 1.090807
C11 H29 1.090208
C12 H32 1.091424
C12 H34 1.091248
C12 H33 1.090914
C13 C14 1.505540
C13 H36 1.093154
C13 H35 1.090182
C14 C16 1.393929
C14 C17 1.391489
C15 H38 1.078475
C16 C19 1.384790
C16 H39 1.083784
C17 C20 1.388113
C17 H40 1.082910
C18 H41 1.078306
C19 C21 1.385598
C19 H42 1.081479
C20 C21 1.383905
C20 H43 1.081630

Solvation input

CPCM Dielectric -0.02840103Eh

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 -1322.72768559 Eh
Nuclear Repulsion 1942.88841572 Eh
Electronic Energy -3265.61610131 Eh
One Electron Energy -5667.87530153 Eh
Two Electron Energy 2402.25920023 Eh
Potential Energy -2640.92596710 Eh
Kinetic Energy 1318.19828152 Eh
Virial Ratio 2.00343606
Dispersion correction -0.027807130 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x -45.18611 42.76459 -2.42152
y 5.24114 -5.37161 -0.13047
z -4.39543 3.00719 -1.38824
μ [Debye] 7.10250

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1322.72768559 Eh
CPCM Dielectric -0.02840103 Eh
Nuclear Repulsion 1942.88841572 Eh
Dispersion correction -0.027807130 Eh

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