GENERAL INFO

Title: imazalil_CONF85_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/212452
Program: Orca 4.2.1 - RELEASE
Author: Pla Terrada, Paula
Formula: C14H14Cl2N2O
Calculation type: Single point
Method: DFT ( wb97x-d3 )

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 C9 1.734884
Cl2 C16 1.728250
O3 C13 1.418030
O3 C6 1.400619
N4 C7 1.443762
N4 C11 1.367724
N4 C12 1.350664
N5 C17 1.368527
N5 C12 1.307518
C6 C7 1.526147
C6 C8 1.514024
C6 H20 1.099271
C7 H22 1.090602
C7 H21 1.089205
C8 C9 1.391250
C8 C10 1.391012
C9 C14 1.385554
C10 C15 1.384705
C10 H23 1.081718
C11 C17 1.363226
C11 H24 1.076243
C12 H25 1.079600
C13 C18 1.490546
C13 H26 1.098075
C13 H27 1.096748
C14 C16 1.384196
C14 H28 1.081054
C15 C16 1.384651
C15 H29 1.080834
C17 H30 1.078469
C18 C19 1.326361
C18 H31 1.085980
C19 H33 1.083628
C19 H32 1.082122

Solvation input

CPCM Dielectric -0.02754637Eh

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 -1647.09772512 Eh
Nuclear Repulsion 1623.34139736 Eh
Electronic Energy -3270.43912249 Eh
One Electron Energy -5482.46081823 Eh
Two Electron Energy 2212.02169574 Eh
Potential Energy -3289.69105408 Eh
Kinetic Energy 1642.59332895 Eh
Virial Ratio 2.00274225
Dispersion correction -0.016346293 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.52205 23.38719 1.86514
y 18.65838 -17.59993 1.05845
z 3.88209 -3.14287 0.73922
μ [Debye] 5.76575

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1647.09772512 Eh
Final Single Point Energy -1647.11407142
CPCM Dielectric -0.02754637 Eh
Nuclear Repulsion 1623.34139736 Eh
Dispersion correction -0.016346293 Eh

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