GENERAL INFO

Title: imazalil_CONF29_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/437131
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 1.731626
Cl2 C16 1.728444
O3 C6 1.401913
O3 C13 1.416978
N4 C7 1.441865
N4 C11 1.368100
N4 C12 1.351915
N5 C12 1.305369
N5 C17 1.365939
C6 C7 1.533518
C6 H20 1.097733
C6 C8 1.513647
C7 H21 1.090903
C7 H22 1.090244
C8 C10 1.392897
C8 C9 1.390672
C9 C14 1.387391
C10 H23 1.082506
C10 C15 1.383264
C11 H24 1.077277
C11 C17 1.363507
C12 H25 1.079555
C13 C18 1.491271
C13 H26 1.096985
C13 H27 1.099094
C14 C16 1.382981
C14 H28 1.081111
C15 C16 1.385670
C15 H29 1.081140
C17 H30 1.079017
C18 C19 1.325853
C18 H31 1.085876
C19 H32 1.082303
C19 H33 1.083771

Solvation input

CPCM Dielectric -0.02522660Eh

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 -1647.10574874 Eh
Nuclear Repulsion 1677.09376031 Eh
Electronic Energy -3324.19950905 Eh
One Electron Energy -5590.42921644 Eh
Two Electron Energy 2266.22970739 Eh
Potential Energy -3289.70217213 Eh
Kinetic Energy 1642.59642339 Eh
Virial Ratio 2.00274524
Dispersion correction -0.018076391 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.24352 11.07528 0.83176
y 22.04480 -19.83651 2.20829
z 7.12642 -6.44103 0.68539
μ [Debye] 6.24586

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1647.10574874 Eh
Final Single Point Energy -1647.12382513
CPCM Dielectric -0.0252266 Eh
Nuclear Repulsion 1677.09376031 Eh
Dispersion correction -0.018076391 Eh

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