GENERAL INFO

Title: diclomezine_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402089
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C11H8Cl2N2O
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 C11 1.732037
Cl2 C12 1.734529
O3 C16 1.224309
N4 N5 1.316257
N4 C8 1.295961
N5 C16 1.374419
N5 H24 1.013666
C6 C8 1.474962
C6 C10 1.388515
C6 C9 1.392374
C7 C13 1.494437
C7 C12 1.393762
C7 C11 1.398483
C8 C14 1.430418
C9 C11 1.379563
C9 H17 1.081385
C10 H18 1.081478
C10 C12 1.386676
C13 H19 1.091153
C13 H20 1.090915
C13 H21 1.085832
C14 H22 1.081649
C14 C15 1.348100
C15 C16 1.443301
C15 H23 1.081868

Solvation input

CPCM Dielectric -0.02499599Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
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 -1529.19737038 Eh
Nuclear Repulsion 1212.72201459 Eh
Electronic Energy -2741.91938497 Eh
One Electron Energy -4505.67017652 Eh
Two Electron Energy 1763.75079155 Eh
Potential Energy -3054.53348766 Eh
Kinetic Energy 1525.33611728 Eh
Virial Ratio 2.00253141
Dispersion correction -0.009963676 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.48863 5.90779 1.41916
y -1.85784 1.28867 -0.56918
z 0.89502 -0.62882 0.26620
μ [Debye] 3.94497

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1529.19737038 Eh
Final Single Point Energy -1529.20733406
CPCM Dielectric -0.02499599 Eh
Nuclear Repulsion 1212.72201459 Eh
Dispersion correction -0.009963676 Eh

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