GENERAL INFO

Title: iodocarb_CONF11_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398217
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 1.981888
O2 C9 1.352576
O2 C10 1.415581
O3 C9 1.203893
N4 H22 1.005178
N4 C9 1.348653
N4 C7 1.444057
C5 C7 1.524219
C5 H13 1.093515
C5 H14 1.095178
C5 C6 1.522852
C6 H15 1.094724
C6 C8 1.521870
C6 H16 1.093988
C7 H18 1.092542
C7 H17 1.090316
C8 H20 1.090961
C8 H21 1.089935
C8 H19 1.091294
C10 C11 1.456712
C10 H24 1.090817
C10 H23 1.092384
C11 C12 1.201497

Total SCF energy

Value Units
Total Energy -815.06962465 Eh
Nuclear Repulsion 781.12217083 Eh
Electronic Energy -1596.19179548 Eh
One Electron Energy -2771.63863176 Eh
Two Electron Energy 1175.44683628 Eh
Potential Energy -1443.71187174 Eh
Kinetic Energy 628.64224709 Eh
Virial Ratio 2.29655560
Dispersion correction -0.007661052 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -274.10655 273.70239 -0.40416
y -134.96367 134.75308 -0.21059
z 42.00659 -41.11132 0.89528
μ [Debye] 2.55348

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -815.06962465 Eh
Final Single Point Energy -815.07728571
Nuclear Repulsion 781.12217083 Eh
Dispersion correction -0.007661052 Eh

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