GENERAL INFO

Title: iodocarb_CONF17_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398213
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 1.981692
O2 C10 1.415833
O2 C9 1.352474
O3 C9 1.203862
N4 C9 1.348939
N4 H22 1.005045
N4 C7 1.446007
C5 H13 1.093206
C5 H14 1.094639
C5 C6 1.523120
C5 C7 1.524365
C6 H16 1.093684
C6 H15 1.095252
C6 C8 1.521912
C7 H17 1.092319
C7 H18 1.089775
C8 H20 1.090853
C8 H21 1.090013
C8 H19 1.091133
C10 H24 1.090687
C10 C11 1.456845
C10 H23 1.092478
C11 C12 1.201622

Total SCF energy

Value Units
Total Energy -815.06924089 Eh
Nuclear Repulsion 809.88031449 Eh
Electronic Energy -1624.94955539 Eh
One Electron Energy -2829.15503649 Eh
Two Electron Energy 1204.20548110 Eh
Potential Energy -1443.71191500 Eh
Kinetic Energy 628.64267411 Eh
Virial Ratio 2.29655411
Dispersion correction -0.008295587 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -240.75465 240.34495 -0.40970
y -49.21298 48.91424 -0.29874
z 21.00705 -20.18240 0.82466
μ [Debye] 2.46064

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -815.06924089 Eh
Final Single Point Energy -815.07753648
Nuclear Repulsion 809.88031449 Eh
Dispersion correction -0.008295587 Eh

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