GENERAL INFO

Title: iodocarb_CONF34_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398203
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 1.982427
O2 C10 1.415581
O2 C9 1.353118
O3 C9 1.203983
N4 C9 1.347943
N4 H22 1.004896
N4 C7 1.444975
C5 H13 1.092486
C5 C7 1.525407
C5 C6 1.525232
C5 H14 1.094664
C6 H16 1.092444
C6 C8 1.523212
C6 H15 1.093531
C7 H17 1.091230
C7 H18 1.089760
C8 H19 1.091588
C8 H21 1.089875
C8 H20 1.091538
C10 C11 1.457298
C10 H23 1.090871
C10 H24 1.092396
C11 C12 1.201864

Total SCF energy

Value Units
Total Energy -815.06817686 Eh
Nuclear Repulsion 796.22747418 Eh
Electronic Energy -1611.29565104 Eh
One Electron Energy -2801.77633349 Eh
Two Electron Energy 1190.48068244 Eh
Potential Energy -1443.70833362 Eh
Kinetic Energy 628.64015676 Eh
Virial Ratio 2.29655761
Dispersion correction -0.008453661 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -250.57248 250.50432 -0.06816
y -149.35439 148.59195 -0.76244
z -73.65056 72.99781 -0.65275
μ [Debye] 2.55705

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -815.06817686 Eh
Final Single Point Energy -815.07663052
Nuclear Repulsion 796.22747418 Eh
Dispersion correction -0.008453661 Eh

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