GENERAL INFO

Title: imazalil_CONF18_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/437137
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 1.734776
Cl2 C16 1.727523
O3 C6 1.402170
O3 C13 1.411244
N4 C12 1.352582
N4 C7 1.441402
N4 C11 1.366601
N5 C17 1.366389
N5 C12 1.306292
C6 H20 1.097434
C6 C8 1.514371
C6 C7 1.528480
C7 H21 1.089738
C7 H22 1.090668
C8 C9 1.391704
C8 C10 1.391699
C9 C14 1.385845
C10 H23 1.082267
C10 C15 1.384364
C11 C17 1.364801
C11 H24 1.077096
C12 H25 1.080424
C13 H26 1.094492
C13 H27 1.097917
C13 C18 1.496712
C14 H28 1.081439
C14 C16 1.384105
C15 C16 1.385045
C15 H29 1.081379
C17 H30 1.079386
C18 C19 1.326389
C18 H31 1.086629
C19 H32 1.082663
C19 H33 1.083169

Solvation input

CPCM Dielectric -0.02303617Eh

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 -1647.10695287 Eh
Nuclear Repulsion 1652.65896735 Eh
Electronic Energy -3299.76592022 Eh
One Electron Energy -5541.30072058 Eh
Two Electron Energy 2241.53480036 Eh
Potential Energy -3289.68208127 Eh
Kinetic Energy 1642.57512840 Eh
Virial Ratio 2.00275898
Dispersion correction -0.018158218 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -23.23164 25.11738 1.88574
y 13.11356 -12.41889 0.69467
z 4.41533 -3.30634 1.10899
μ [Debye] 5.83421

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1647.10695287 Eh
Final Single Point Energy -1647.12511109
CPCM Dielectric -0.02303617 Eh
Nuclear Repulsion 1652.65896735 Eh
Dispersion correction -0.018158218 Eh

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