GENERAL INFO

Title: iodocarb_CONF16_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398214
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 1.981506
O2 C9 1.352554
O2 C10 1.415627
O3 C9 1.203872
N4 C9 1.348977
N4 H22 1.004900
N4 C7 1.445724
C5 C7 1.524183
C5 H13 1.094626
C5 C6 1.522934
C5 H14 1.093341
C6 C8 1.521632
C6 H15 1.093744
C6 H16 1.095216
C7 H18 1.092573
C7 H17 1.089616
C8 H19 1.091072
C8 H21 1.090797
C8 H20 1.090009
C10 C11 1.456678
C10 H24 1.092651
C10 H23 1.090868
C11 C12 1.201643

Total SCF energy

Value Units
Total Energy -815.06932445 Eh
Nuclear Repulsion 805.73470544 Eh
Electronic Energy -1620.80402989 Eh
One Electron Energy -2820.86028749 Eh
Two Electron Energy 1200.05625760 Eh
Potential Energy -1443.71254346 Eh
Kinetic Energy 628.64321901 Eh
Virial Ratio 2.29655312
Dispersion correction -0.008183093 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -248.32290 247.84679 -0.47612
y -45.64739 45.35753 -0.28986
z -16.01415 15.20856 -0.80559
μ [Debye] 2.49003

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -815.06932445 Eh
Final Single Point Energy -815.07750754
Nuclear Repulsion 805.73470544 Eh
Dispersion correction -0.008183093 Eh

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