GENERAL INFO

Title: benodanil_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423393
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 2.107672
O2 C6 1.220182
N3 H17 1.010093
N3 C5 1.400831
N3 C6 1.348670
C4 C8 1.393784
C4 C6 1.498018
C4 C7 1.392648
C5 C9 1.394647
C5 C10 1.396698
C7 C11 1.389373
C8 C12 1.384128
C8 H18 1.082531
C9 H19 1.077120
C9 C13 1.389062
C10 C14 1.383522
C10 H20 1.083727
C11 C15 1.386729
C11 H21 1.081138
C12 H22 1.081227
C12 C15 1.387242
C13 H23 1.082130
C13 C16 1.386233
C14 H24 1.081877
C14 C16 1.388983
C15 H25 1.081600
C16 H26 1.081563

Solvation input

CPCM Dielectric -0.02865427Eh

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 -929.21324923 Eh
Nuclear Repulsion 1183.98945997 Eh
Electronic Energy -2113.20270920 Eh
One Electron Energy -3726.31667523 Eh
Two Electron Energy 1613.11396603 Eh
Potential Energy -1671.47005071 Eh
Kinetic Energy 742.25680148 Eh
Virial Ratio 2.25187570
Dispersion correction -0.011068219 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 62.98585 -63.67485 -0.68899
y 99.51980 -101.13658 -1.61677
z -105.24065 103.92181 -1.31884
μ [Debye] 5.58503

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -929.21324923 Eh
Final Single Point Energy -929.22431745
CPCM Dielectric -0.02865427 Eh
Nuclear Repulsion 1183.98945997 Eh
Dispersion correction -0.011068219 Eh

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