GENERAL INFO

Title: iodocarb_CONF18_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398212
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 1.981804
O2 C10 1.415663
O2 C9 1.352483
O3 C9 1.203876
N4 C9 1.349030
N4 H22 1.005053
N4 C7 1.446037
C5 H14 1.093231
C5 H13 1.094662
C5 C6 1.523053
C5 C7 1.524220
C6 H16 1.095254
C6 C8 1.521739
C6 H15 1.093747
C7 H18 1.092371
C7 H17 1.089820
C8 H19 1.090894
C8 H21 1.090041
C8 H20 1.091114
C10 C11 1.457094
C10 H24 1.092490
C10 H23 1.090768
C11 C12 1.201368

Total SCF energy

Value Units
Total Energy -815.06928935 Eh
Nuclear Repulsion 810.93868418 Eh
Electronic Energy -1626.00797353 Eh
One Electron Energy -2831.26267385 Eh
Two Electron Energy 1205.25470033 Eh
Potential Energy -1443.71332046 Eh
Kinetic Energy 628.64403111 Eh
Virial Ratio 2.29655139
Dispersion correction -0.008325876 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -239.40298 239.03017 -0.37281
y -47.22876 46.90053 -0.32823
z -20.84672 20.01863 -0.82808
μ [Debye] 2.45445

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -815.06928935 Eh
Final Single Point Energy -815.07761523
Nuclear Repulsion 810.93868418 Eh
Dispersion correction -0.008325876 Eh

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