GENERAL INFO

Title: iodocarb_CONF38_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398201
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 1.981119
O2 C9 1.352316
O2 C10 1.415754
O3 C9 1.204078
N4 C9 1.349026
N4 H22 1.004983
N4 C7 1.446206
C5 C7 1.525993
C5 C6 1.525485
C5 H13 1.094673
C5 H14 1.092080
C6 C8 1.523849
C6 H15 1.092459
C6 H16 1.093776
C7 H18 1.091211
C7 H17 1.090008
C8 H20 1.091535
C8 H19 1.090038
C8 H21 1.091498
C10 C11 1.457189
C10 H24 1.092540
C10 H23 1.090781
C11 C12 1.201516

Total SCF energy

Value Units
Total Energy -815.06825233 Eh
Nuclear Repulsion 812.92506285 Eh
Electronic Energy -1627.99331518 Eh
One Electron Energy -2835.21587184 Eh
Two Electron Energy 1207.22255666 Eh
Potential Energy -1443.70823623 Eh
Kinetic Energy 628.63998389 Eh
Virial Ratio 2.29655808
Dispersion correction -0.008697127 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -249.54625 249.17198 -0.37427
y -47.36227 46.98363 -0.37864
z -13.49626 12.70534 -0.79092
μ [Debye] 2.42339

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -815.06825233 Eh
Final Single Point Energy -815.07694946
Nuclear Repulsion 812.92506285 Eh
Dispersion correction -0.008697127 Eh

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