GENERAL INFO

Title: imazalil_CONF66_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/437155
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 1.734016
Cl2 C16 1.723913
O3 C13 1.413099
O3 C6 1.395803
N4 C7 1.437640
N4 C11 1.369827
N4 C12 1.355217
N5 C12 1.301934
N5 C17 1.362970
C6 C8 1.513438
C6 H20 1.100041
C6 C7 1.529389
C7 H21 1.089884
C7 H22 1.091858
C8 C9 1.390945
C8 C10 1.391111
C9 C14 1.385422
C10 C15 1.383973
C10 H23 1.082020
C11 H24 1.077267
C11 C17 1.363885
C12 H25 1.079097
C13 H26 1.097964
C13 C18 1.491193
C13 H27 1.099577
C14 H28 1.080603
C14 C16 1.384203
C15 H29 1.080803
C15 C16 1.385158
C17 H30 1.078359
C18 H31 1.085203
C18 C19 1.324975
C19 H33 1.083293
C19 H32 1.081155

Total SCF energy

Value Units
Total Energy -1647.08484441 Eh
Nuclear Repulsion 1624.96737545 Eh
Electronic Energy -3272.05221986 Eh
One Electron Energy -5485.77623774 Eh
Two Electron Energy 2213.72401787 Eh
Potential Energy -3289.70564782 Eh
Kinetic Energy 1642.62080341 Eh
Virial Ratio 2.00271763
Dispersion correction -0.016421809 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.76864 21.16310 1.39446
y 16.73083 -16.56106 0.16977
z 5.58779 -5.80493 -0.21714
μ [Debye] 3.61301

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1647.08484441 Eh
Final Single Point Energy -1647.10126622
Nuclear Repulsion 1624.96737545 Eh
Dispersion correction -0.016421809 Eh

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