GENERAL INFO

Title: imazalil_CONF67_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/437111
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
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 1.735784
Cl2 C16 1.728284
O3 C6 1.399802
O3 C13 1.419385
N4 C11 1.366615
N4 C7 1.442739
N4 C12 1.352516
N5 C17 1.366154
N5 C12 1.306032
C6 H20 1.097965
C6 C8 1.513945
C6 C7 1.528980
C7 H22 1.090588
C7 H21 1.089410
C8 C9 1.392048
C8 C10 1.390898
C9 C14 1.385354
C10 H23 1.081554
C10 C15 1.385016
C11 H24 1.076641
C11 C17 1.363903
C12 H25 1.080217
C13 H26 1.091538
C13 H27 1.097417
C13 C18 1.496234
C14 H28 1.081245
C14 C16 1.384319
C15 C16 1.384438
C15 H29 1.081229
C17 H30 1.079279
C18 C19 1.326076
C18 H31 1.086841
C19 H32 1.082545
C19 H33 1.084281

Solvation input

CPCM Dielectric -0.02310855Eh

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 -1647.10514565 Eh
Nuclear Repulsion 1638.86678911 Eh
Electronic Energy -3285.97193476 Eh
One Electron Energy -5513.64696381 Eh
Two Electron Energy 2227.67502905 Eh
Potential Energy -3289.69332700 Eh
Kinetic Energy 1642.58818135 Eh
Virial Ratio 2.00274991
Dispersion correction -0.017499296 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -24.01269 25.66021 1.64752
y 16.52314 -15.84086 0.68228
z 3.72394 -2.78897 0.93496
μ [Debye] 5.11779

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1647.10514565 Eh
Final Single Point Energy -1647.12264495
CPCM Dielectric -0.02310855 Eh
Nuclear Repulsion 1638.86678911 Eh
Dispersion correction -0.017499296 Eh

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