GENERAL INFO

Title: iodocarb_CONF15_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398215
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 1.982017
O2 C10 1.416041
O2 C9 1.352736
O3 C9 1.203826
N4 C9 1.348608
N4 H22 1.004716
N4 C7 1.445778
C5 H14 1.093282
C5 H13 1.094613
C5 C6 1.523169
C5 C7 1.524264
C6 H15 1.093728
C6 H16 1.095224
C6 C8 1.521841
C7 H18 1.092398
C7 H17 1.089731
C8 H21 1.090784
C8 H20 1.089999
C8 H19 1.091104
C10 C11 1.456613
C10 H24 1.092451
C10 H23 1.090715
C11 C12 1.201579

Total SCF energy

Value Units
Total Energy -815.06934801 Eh
Nuclear Repulsion 808.17897097 Eh
Electronic Energy -1623.24831898 Eh
One Electron Energy -2825.74514946 Eh
Two Electron Energy 1202.49683048 Eh
Potential Energy -1443.71316105 Eh
Kinetic Energy 628.64381304 Eh
Virial Ratio 2.29655193
Dispersion correction -0.008245121 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -242.48027 242.08244 -0.39783
y -50.61342 50.28856 -0.32486
z -21.76932 20.94444 -0.82488
μ [Debye] 2.46990

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -815.06934801 Eh
Final Single Point Energy -815.07759313
Nuclear Repulsion 808.17897097 Eh
Dispersion correction -0.008245121 Eh

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