GENERAL INFO

Title: benodanil_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423394
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 2.101847
O2 C6 1.222901
N3 H17 1.012161
N3 C5 1.406962
N3 C6 1.349813
C4 C8 1.393275
C4 C7 1.390946
C4 C6 1.494317
C5 C9 1.391481
C5 C10 1.392887
C7 C11 1.388578
C8 H18 1.082524
C8 C12 1.384224
C9 H19 1.080229
C9 C13 1.387399
C10 C14 1.385148
C10 H20 1.083051
C11 H21 1.081179
C11 C15 1.387077
C12 H22 1.081274
C12 C15 1.387226
C13 C16 1.387386
C13 H23 1.081907
C14 H24 1.081899
C14 C16 1.388484
C15 H25 1.081628
C16 H26 1.081654

Solvation input

CPCM Dielectric -0.03057185Eh

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 -929.21017350 Eh
Nuclear Repulsion 1245.27732318 Eh
Electronic Energy -2174.48749667 Eh
One Electron Energy -3848.96347215 Eh
Two Electron Energy 1674.47597548 Eh
Potential Energy -1671.48325018 Eh
Kinetic Energy 742.27307668 Eh
Virial Ratio 2.25184410
Dispersion correction -0.013587945 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 35.99225 -34.89862 1.09363
y 139.45165 -138.97809 0.47357
z -1.74819 3.49587 1.74768
μ [Debye] 5.37678

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -929.2101735 Eh
Final Single Point Energy -929.22376144
CPCM Dielectric -0.03057185 Eh
Nuclear Repulsion 1245.27732318 Eh
Dispersion correction -0.013587945 Eh

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