GENERAL INFO

Title: iodocarb_CONF9_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398197
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 1.981616
O2 C10 1.415746
O2 C9 1.352931
O3 C9 1.203846
N4 H22 1.005140
N4 C7 1.444613
N4 C9 1.348536
C5 C7 1.523896
C5 H13 1.094991
C5 C6 1.523245
C5 H14 1.093254
C6 C8 1.521540
C6 H15 1.094018
C6 H16 1.094705
C7 H17 1.092438
C7 H18 1.090568
C8 H20 1.091102
C8 H21 1.090028
C8 H19 1.090878
C10 C11 1.457254
C10 H23 1.092486
C10 H24 1.090731
C11 C12 1.201603

Total SCF energy

Value Units
Total Energy -815.06967561 Eh
Nuclear Repulsion 795.84738529 Eh
Electronic Energy -1610.91706090 Eh
One Electron Energy -2801.11642575 Eh
Two Electron Energy 1190.19936484 Eh
Potential Energy -1443.71116700 Eh
Kinetic Energy 628.64149139 Eh
Virial Ratio 2.29655724
Dispersion correction -0.007839161 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -249.55833 249.06393 -0.49440
y -60.87121 60.77031 -0.10090
z -16.29339 17.10674 0.81336
μ [Debye] 2.43292

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -815.06967561 Eh
Final Single Point Energy -815.07751477
Nuclear Repulsion 795.84738529 Eh
Dispersion correction -0.007839161 Eh

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