GENERAL INFO

Title: iodocarb_CONF36_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398202
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 1.981590
O2 C10 1.415619
O2 C9 1.352703
O3 C9 1.204133
N4 H22 1.004608
N4 C9 1.347661
N4 C7 1.445819
C5 H14 1.092049
C5 C7 1.525464
C5 C6 1.524839
C5 H13 1.094646
C6 H15 1.092519
C6 C8 1.523008
C6 H16 1.093495
C7 H18 1.090870
C7 H17 1.090527
C8 H21 1.091551
C8 H19 1.089929
C8 H20 1.091609
C10 C11 1.457026
C10 H24 1.090893
C10 H23 1.092639
C11 C12 1.201664

Total SCF energy

Value Units
Total Energy -815.06801929 Eh
Nuclear Repulsion 799.84615329 Eh
Electronic Energy -1614.91417258 Eh
One Electron Energy -2809.07235419 Eh
Two Electron Energy 1194.15818162 Eh
Potential Energy -1443.71094826 Eh
Kinetic Energy 628.64292897 Eh
Virial Ratio 2.29655164
Dispersion correction -0.008572593 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -229.64351 229.62418 -0.01934
y -165.00004 164.22360 -0.77645
z 95.68088 -95.05474 0.62614
μ [Debye] 2.53582

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -815.06801929 Eh
Final Single Point Energy -815.07659188
Nuclear Repulsion 799.84615329 Eh
Dispersion correction -0.008572593 Eh

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