GENERAL INFO

Title: imazalil_CONF89_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/437065
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 1.734627
Cl2 C16 1.728210
O3 C6 1.398605
O3 C13 1.407199
N4 C12 1.349193
N4 C7 1.442033
N4 C11 1.368355
N5 C12 1.308014
N5 C17 1.368424
C6 C8 1.513270
C6 H20 1.099246
C6 C7 1.526979
C7 H21 1.089443
C7 H22 1.090453
C8 C9 1.390776
C8 C10 1.391427
C9 C14 1.386063
C10 C15 1.384212
C10 H23 1.081897
C11 H24 1.077634
C11 C17 1.362879
C12 H25 1.078707
C13 H26 1.098413
C13 C18 1.489769
C13 H27 1.099661
C14 C16 1.383918
C14 H28 1.080966
C15 H29 1.080805
C15 C16 1.384915
C17 H30 1.078490
C18 H31 1.084974
C18 C19 1.326787
C19 H32 1.081937
C19 H33 1.082124

Solvation input

CPCM Dielectric -0.02847786Eh

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 -1647.09831553 Eh
Nuclear Repulsion 1634.69857564 Eh
Electronic Energy -3281.79689117 Eh
One Electron Energy -5505.20117667 Eh
Two Electron Energy 2223.40428550 Eh
Potential Energy -3289.69073799 Eh
Kinetic Energy 1642.59242246 Eh
Virial Ratio 2.00274316
Dispersion correction -0.016962253 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.72739 23.74682 2.01943
y 15.44431 -15.53263 -0.08832
z 6.53968 -7.04404 -0.50436
μ [Debye] 5.29541

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1647.09831553 Eh
Final Single Point Energy -1647.11527778
CPCM Dielectric -0.02847786 Eh
Nuclear Repulsion 1634.69857564 Eh
Dispersion correction -0.016962253 Eh

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