GENERAL INFO

Title: iodocarb_CONF26_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398156
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C8H12INO2
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 C12 1.988669
O2 C9 1.350144
O2 C10 1.421388
O3 C9 1.217071
N4 C9 1.337336
N4 C7 1.448724
N4 H22 1.009878
C5 C7 1.522552
C5 H13 1.094499
C5 H14 1.093936
C5 C6 1.524720
C6 H15 1.092475
C6 H16 1.094310
C6 C8 1.522030
C7 H18 1.092222
C7 H17 1.088051
C8 H20 1.090989
C8 H19 1.091871
C8 H21 1.090628
C10 H24 1.090039
C10 H23 1.091855
C10 C11 1.456748
C11 C12 1.204545

Solvation input

CPCM Dielectric -0.03031403Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
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 -815.08165571 Eh
Nuclear Repulsion 785.17544126 Eh
Electronic Energy -1600.25709698 Eh
One Electron Energy -2780.24103027 Eh
Two Electron Energy 1179.98393329 Eh
Potential Energy -1443.67509195 Eh
Kinetic Energy 628.59343624 Eh
Virial Ratio 2.29667542
Dispersion correction -0.007828879 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -275.37624 274.38199 -0.99425
y -121.40272 121.64665 0.24393
z -21.41581 22.55136 1.13554
μ [Debye] 3.88613

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -815.08165571 Eh
Final Single Point Energy -815.08948459
CPCM Dielectric -0.03031403 Eh
Nuclear Repulsion 785.17544126 Eh
Dispersion correction -0.007828879 Eh

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