GENERAL INFO

Title: benodanil_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423397
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 2.103557
O2 C6 1.218145
N3 H17 1.012215
N3 C5 1.407829
N3 C6 1.351672
C4 C8 1.392483
C4 C7 1.391519
C4 C6 1.495986
C5 C9 1.391480
C5 C10 1.392053
C7 C11 1.387822
C8 H18 1.082915
C8 C12 1.384689
C9 H19 1.081841
C9 C13 1.386950
C10 H20 1.083211
C10 C14 1.386029
C11 H21 1.081499
C11 C15 1.387457
C12 H22 1.081596
C12 C15 1.386686
C13 C16 1.387987
C13 H23 1.082181
C14 C16 1.388010
C14 H24 1.082254
C15 H25 1.081988
C16 H26 1.082000

Solvation input

CPCM Dielectric -0.02573981Eh

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 -929.21439750 Eh
Nuclear Repulsion 1217.51892142 Eh
Electronic Energy -2146.73331893 Eh
One Electron Energy -3793.51607953 Eh
Two Electron Energy 1646.78276061 Eh
Potential Energy -1671.48275789 Eh
Kinetic Energy 742.26836039 Eh
Virial Ratio 2.25185775
Dispersion correction -0.012673965 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 122.76537 -121.39477 1.37060
y 149.29644 -148.10452 1.19193
z 18.01071 -16.46137 1.54934
μ [Debye] 6.06830

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -929.2143975 Eh
Final Single Point Energy -929.22707147
CPCM Dielectric -0.02573981 Eh
Nuclear Repulsion 1217.51892142 Eh
Dispersion correction -0.012673965 Eh

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