GENERAL INFO

Title: iodocarb_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398211
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 1.981641
O2 C9 1.353926
O2 C10 1.415949
O3 C9 1.203740
N4 H22 1.005954
N4 C9 1.349091
N4 C7 1.444561
C5 H14 1.095934
C5 H13 1.094913
C5 C6 1.523821
C5 C7 1.525860
C6 H16 1.092784
C6 C8 1.521868
C6 H15 1.092764
C7 H18 1.089370
C7 H17 1.092543
C8 H21 1.091541
C8 H20 1.089916
C8 H19 1.091344
C10 C11 1.457008
C10 H23 1.092057
C10 H24 1.090260
C11 C12 1.201455

Total SCF energy

Value Units
Total Energy -815.06893998 Eh
Nuclear Repulsion 830.36158204 Eh
Electronic Energy -1645.43052202 Eh
One Electron Energy -2870.16756419 Eh
Two Electron Energy 1224.73704217 Eh
Potential Energy -1443.71341130 Eh
Kinetic Energy 628.64447131 Eh
Virial Ratio 2.29654992
Dispersion correction -0.009208308 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -222.24014 221.87066 -0.36948
y -27.05958 26.86471 -0.19487
z -10.62115 11.43779 0.81664
μ [Debye] 2.33153

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -815.06893998 Eh
Final Single Point Energy -815.07814829
Nuclear Repulsion 830.36158204 Eh
Dispersion correction -0.009208308 Eh

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