GENERAL INFO

Title: propanil_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402690
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H9Cl2NO
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
Cl1 C11 1.718260
Cl2 C13 1.717827
O3 C7 1.208744
N4 C7 1.367950
N4 H16 1.005852
N4 C5 1.395080
C5 C8 1.393866
C5 C9 1.394865
C6 C7 1.519572
C6 H15 1.094244
C6 H14 1.089756
C6 C10 1.523902
C8 C11 1.382832
C8 H17 1.083271
C9 H18 1.076510
C9 C12 1.383379
C10 H21 1.088765
C10 H19 1.090112
C10 H20 1.092287
C11 C13 1.389176
C12 C13 1.385170
C12 H22 1.081197

Total SCF energy

Value Units
Total Energy -1398.83909698 Eh
Nuclear Repulsion 934.60538244 Eh
Electronic Energy -2333.44447942 Eh
One Electron Energy -3776.27851663 Eh
Two Electron Energy 1442.83403721 Eh
Potential Energy -2794.29723676 Eh
Kinetic Energy 1395.45813979 Eh
Virial Ratio 2.00242283
Dispersion correction -0.008086809 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -33.19750 31.97338 -1.22412
y -2.68518 1.58033 -1.10484
z 0.06209 -0.21261 -0.15052
μ [Debye] 4.20881

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1398.83909698 Eh
Final Single Point Energy -1398.84718378
Nuclear Repulsion 934.60538244 Eh
Dispersion correction -0.008086809 Eh

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