GENERAL INFO

Title: iodocarb_CONF21_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398209
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 1.981706
O2 C10 1.416027
O2 C9 1.353402
O3 C9 1.203677
N4 H22 1.005154
N4 C7 1.445131
N4 C9 1.348781
C5 H14 1.094115
C5 C7 1.525554
C5 C6 1.526261
C5 H13 1.093427
C6 C8 1.523663
C6 H15 1.092479
C6 H16 1.094870
C7 H18 1.092772
C7 H17 1.089239
C8 H20 1.090087
C8 H19 1.090327
C8 H21 1.090997
C10 C11 1.457256
C10 H24 1.092425
C10 H23 1.090702
C11 C12 1.201440

Total SCF energy

Value Units
Total Energy -815.06828025 Eh
Nuclear Repulsion 801.59683012 Eh
Electronic Energy -1616.66511037 Eh
One Electron Energy -2812.62845212 Eh
Two Electron Energy 1195.96334176 Eh
Potential Energy -1443.70848484 Eh
Kinetic Energy 628.64020459 Eh
Virial Ratio 2.29655767
Dispersion correction -0.008174876 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -250.10604 249.61965 -0.48639
y -60.23008 60.13971 -0.09036
z 35.54787 -36.36622 -0.81835
μ [Debye] 2.43062

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -815.06828025 Eh
Final Single Point Energy -815.07645512
Nuclear Repulsion 801.59683012 Eh
Dispersion correction -0.008174876 Eh

Report data Creative Commons License
This HTML file Creative Commons License