GENERAL INFO

Title: benodanil_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423396
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 2.105145
O2 C6 1.216018
N3 H17 1.009711
N3 C5 1.400034
N3 C6 1.353478
C4 C8 1.394386
C4 C7 1.394874
C4 C6 1.497782
C5 C10 1.397162
C5 C9 1.394992
C7 C11 1.387687
C8 C12 1.385347
C8 H18 1.083091
C9 C13 1.389220
C9 H19 1.077238
C10 H20 1.083948
C10 C14 1.382974
C11 H21 1.081436
C11 C15 1.387806
C12 H22 1.081477
C12 C15 1.385174
C13 H23 1.082436
C13 C16 1.385877
C14 H24 1.082147
C14 C16 1.388602
C15 H25 1.081916
C16 H26 1.081831

Solvation input

CPCM Dielectric -0.02527983Eh

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 -929.21790688 Eh
Nuclear Repulsion 1168.99471922 Eh
Electronic Energy -2098.21262610 Eh
One Electron Energy -3696.57625447 Eh
Two Electron Energy 1598.36362838 Eh
Potential Energy -1671.48136790 Eh
Kinetic Energy 742.26346102 Eh
Virial Ratio 2.25187074
Dispersion correction -0.010285929 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 127.42983 -127.64121 -0.21138
y 145.99439 -144.67026 1.32413
z 40.97231 -38.85974 2.11257
μ [Debye] 6.36006

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -929.21790688 Eh
Final Single Point Energy -929.22819281
CPCM Dielectric -0.02527983 Eh
Nuclear Repulsion 1168.99471922 Eh
Dispersion correction -0.010285929 Eh

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