GENERAL INFO

Title: iodocarb_CONF24_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398208
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 1.982289
O2 C9 1.353239
O2 C10 1.415419
O3 C9 1.203626
N4 C9 1.348754
N4 C7 1.443808
N4 H22 1.005601
C5 C7 1.525235
C5 H13 1.093865
C5 H14 1.094337
C5 C6 1.525939
C6 H15 1.092449
C6 H16 1.094721
C6 C8 1.523682
C7 H18 1.093466
C7 H17 1.088769
C8 H21 1.090254
C8 H20 1.091022
C8 H19 1.090011
C10 H24 1.090809
C10 H23 1.092134
C10 C11 1.456893
C11 C12 1.201850

Total SCF energy

Value Units
Total Energy -815.06839785 Eh
Nuclear Repulsion 786.12271022 Eh
Electronic Energy -1601.19110807 Eh
One Electron Energy -2781.63847850 Eh
Two Electron Energy 1180.44737043 Eh
Potential Energy -1443.70720172 Eh
Kinetic Energy 628.63880388 Eh
Virial Ratio 2.29656075
Dispersion correction -0.007894819 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -275.20307 274.52635 -0.67672
y -119.22336 119.26680 0.04344
z -19.65369 20.41188 0.75819
μ [Debye] 2.58549

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -815.06839785 Eh
Final Single Point Energy -815.07629266
Nuclear Repulsion 786.12271022 Eh
Dispersion correction -0.007894819 Eh

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