GENERAL INFO

Title: imazalil_CONF68_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/212534
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 1.735297
Cl2 C16 1.728407
O3 C13 1.416576
O3 C6 1.397959
N4 C7 1.443178
N4 C11 1.367184
N4 C12 1.351870
N5 C17 1.366235
N5 C12 1.305967
C6 C7 1.527526
C6 C8 1.514544
C6 H20 1.099417
C7 H22 1.091069
C7 H21 1.089457
C8 C9 1.391303
C8 C10 1.391134
C9 C14 1.385750
C10 C15 1.384544
C10 H23 1.081944
C11 C17 1.364251
C11 H24 1.076325
C12 H25 1.079804
C13 C18 1.490940
C13 H27 1.099079
C13 H26 1.097277
C14 C16 1.384280
C14 H28 1.081161
C15 C16 1.384755
C15 H29 1.081061
C17 H30 1.079035
C18 C19 1.325926
C18 H31 1.086004
C19 H33 1.083753
C19 H32 1.082368

Solvation input

CPCM Dielectric -0.02325988Eh

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 -1647.10797537 Eh
Nuclear Repulsion 1623.23012447 Eh
Electronic Energy -3270.33809985 Eh
One Electron Energy -5482.22064492 Eh
Two Electron Energy 2211.88254507 Eh
Potential Energy -3289.70065145 Eh
Kinetic Energy 1642.59267608 Eh
Virial Ratio 2.00274889
Dispersion correction -0.016407058 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.44684 22.16571 1.71888
y 18.40644 -17.37108 1.03536
z 4.87638 -4.28842 0.58796
μ [Debye] 5.31486

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1647.10797537 Eh
Final Single Point Energy -1647.12438243
CPCM Dielectric -0.02325988 Eh
Nuclear Repulsion 1623.23012447 Eh
Dispersion correction -0.016407058 Eh

Report data Creative Commons License
This HTML file Creative Commons License