GENERAL INFO

Title: iodocarb_CONF39_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398200
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 1.982026
O2 C10 1.415871
O2 C9 1.353928
O3 C9 1.203679
N4 C7 1.446701
N4 C9 1.347866
N4 H22 1.004864
C5 C7 1.525796
C5 H14 1.092499
C5 H13 1.093838
C5 C6 1.530508
C6 H16 1.092537
C6 H15 1.095436
C6 C8 1.526153
C7 H17 1.090995
C7 H18 1.091548
C8 H21 1.090638
C8 H19 1.090139
C8 H20 1.087855
C10 C11 1.457513
C10 H24 1.092260
C10 H23 1.090537
C11 C12 1.201615

Total SCF energy

Value Units
Total Energy -815.06509848 Eh
Nuclear Repulsion 850.19379521 Eh
Electronic Energy -1665.25889369 Eh
One Electron Energy -2909.80452004 Eh
Two Electron Energy 1244.54562635 Eh
Potential Energy -1443.71017436 Eh
Kinetic Energy 628.64507588 Eh
Virial Ratio 2.29654256
Dispersion correction -0.010768761 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -219.09657 218.86737 -0.22920
y -1.98573 1.63407 -0.35167
z -17.88825 17.05491 -0.83334
μ [Debye] 2.37173

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -815.06509848 Eh
Final Single Point Energy -815.07586724
Nuclear Repulsion 850.19379521 Eh
Dispersion correction -0.010768761 Eh

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