GENERAL INFO

Title: iodocarb_CONF28_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398205
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 1.981346
O2 C10 1.415345
O2 C9 1.352965
O3 C9 1.203852
N4 H22 1.005085
N4 C7 1.444465
N4 C9 1.348435
C5 H13 1.095045
C5 C7 1.524619
C5 C6 1.525497
C5 H14 1.092343
C6 H16 1.094026
C6 C8 1.523704
C6 H15 1.092334
C7 H17 1.091261
C7 H18 1.090643
C8 H21 1.090506
C8 H20 1.091700
C8 H19 1.089909
C10 C11 1.457082
C10 H24 1.090946
C10 H23 1.092572
C11 C12 1.201559

Total SCF energy

Value Units
Total Energy -815.06825912 Eh
Nuclear Repulsion 791.81678244 Eh
Electronic Energy -1606.88504156 Eh
One Electron Energy -2793.03877820 Eh
Two Electron Energy 1186.15373665 Eh
Potential Energy -1443.71056322 Eh
Kinetic Energy 628.64230411 Eh
Virial Ratio 2.29655331
Dispersion correction -0.007976659 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -264.29158 263.82978 -0.46180
y -85.39569 85.19773 -0.19796
z 6.96443 -6.14049 0.82394
μ [Debye] 2.45297

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -815.06825912 Eh
Final Single Point Energy -815.07623578
Nuclear Repulsion 791.81678244 Eh
Dispersion correction -0.007976659 Eh

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