GENERAL INFO

Title: imazalil_CONF18_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/437097
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 1.735052
Cl2 C16 1.728115
O3 C6 1.404210
O3 C13 1.412415
N4 C12 1.350778
N4 C7 1.443412
N4 C11 1.367052
N5 C17 1.368229
N5 C12 1.307901
C6 H20 1.097698
C6 C8 1.513894
C6 C7 1.525957
C7 H21 1.089814
C7 H22 1.090165
C8 C9 1.391210
C8 C10 1.391258
C9 C14 1.385740
C10 H23 1.081693
C10 C15 1.384484
C11 C17 1.363839
C11 H24 1.076765
C12 H25 1.079723
C13 H26 1.093602
C13 H27 1.097432
C13 C18 1.495942
C14 H28 1.081058
C14 C16 1.383972
C15 C16 1.384883
C15 H29 1.080796
C17 H30 1.078465
C18 C19 1.326657
C18 H31 1.085667
C19 H32 1.081862
C19 H33 1.082459

Solvation input

CPCM Dielectric -0.02707430Eh

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 -1647.09807268 Eh
Nuclear Repulsion 1655.59679255 Eh
Electronic Energy -3302.69486523 Eh
One Electron Energy -5547.21038407 Eh
Two Electron Energy 2244.51551884 Eh
Potential Energy -3289.68518583 Eh
Kinetic Energy 1642.58711314 Eh
Virial Ratio 2.00274625
Dispersion correction -0.018272849 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -23.18645 25.13666 1.95021
y 13.04031 -12.39204 0.64827
z 4.48613 -3.28162 1.20451
μ [Debye] 6.05482

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1647.09807268 Eh
Final Single Point Energy -1647.11634553
CPCM Dielectric -0.0270743 Eh
Nuclear Repulsion 1655.59679255 Eh
Dispersion correction -0.018272849 Eh

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