GENERAL INFO

Title: benodanil_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423399
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C13H10INO
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
I1 C7 2.102803
O2 C6 1.218915
N3 H17 1.012368
N3 C5 1.405547
N3 C6 1.352717
C4 C8 1.393055
C4 C7 1.390860
C4 C6 1.495637
C5 C9 1.391746
C5 C10 1.393394
C7 C11 1.388428
C8 H18 1.082757
C8 C12 1.384091
C9 H19 1.080254
C9 C13 1.387285
C10 C14 1.384829
C10 H20 1.083283
C11 H21 1.081416
C11 C15 1.386841
C12 H22 1.081572
C12 C15 1.387046
C13 C16 1.387052
C13 H23 1.082218
C14 H24 1.082186
C14 C16 1.388235
C15 H25 1.081868
C16 H26 1.081861

Solvation input

CPCM Dielectric -0.02517192Eh

Parameters:
Epsilon 9.8629
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):
I 1.9800
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -929.21396128 Eh
Nuclear Repulsion 1245.18347754 Eh
Electronic Energy -2174.39743882 Eh
One Electron Energy -3848.70364044 Eh
Two Electron Energy 1674.30620162 Eh
Potential Energy -1671.48809810 Eh
Kinetic Energy 742.27413682 Eh
Virial Ratio 2.25184742
Dispersion correction -0.013570498 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 35.78671 -34.79351 0.99320
y 139.20519 -138.74497 0.46022
z -1.61412 3.23756 1.62344
μ [Debye] 4.97687

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -929.21396128 Eh
Final Single Point Energy -929.22753177
CPCM Dielectric -0.02517192 Eh
Nuclear Repulsion 1245.18347754 Eh
Dispersion correction -0.013570498 Eh

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