GENERAL INFO

Title: benodanil_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423391
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 2.102257
O2 C6 1.219207
N3 H17 1.010291
N3 C5 1.401849
N3 C6 1.348210
C4 C8 1.391752
C4 C6 1.498410
C4 C7 1.391174
C5 C9 1.396151
C5 C10 1.394809
C7 C11 1.387350
C8 H18 1.082583
C8 C12 1.386160
C9 H19 1.083622
C9 C13 1.383891
C10 C14 1.388597
C10 H20 1.077083
C11 H21 1.081164
C11 C15 1.388049
C12 H22 1.081238
C12 C15 1.386524
C13 H23 1.081912
C13 C16 1.388646
C14 H24 1.082050
C14 C16 1.386355
C15 H25 1.081598
C16 H26 1.081548

Solvation input

CPCM Dielectric -0.03089975Eh

Parameters:
Epsilon 78.3550
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):
I 1.9800
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -929.21404488 Eh
Nuclear Repulsion 1175.67273297 Eh
Electronic Energy -2104.88677784 Eh
One Electron Energy -3709.97116353 Eh
Two Electron Energy 1605.08438568 Eh
Potential Energy -1671.48404085 Eh
Kinetic Energy 742.26999598 Eh
Virial Ratio 2.25185451
Dispersion correction -0.010747713 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 96.39816 -96.76847 -0.37032
y 150.60417 -149.16547 1.43870
z -13.28542 15.31091 2.02549
μ [Debye] 6.38472

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -929.21404488 Eh
Final Single Point Energy -929.22479259
CPCM Dielectric -0.03089975 Eh
Nuclear Repulsion 1175.67273297 Eh
Dispersion correction -0.010747713 Eh

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