GENERAL INFO

Title: propanil_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402689
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 1.718090
Cl2 C13 1.717602
O3 C7 1.207032
N4 C5 1.394191
N4 C7 1.371119
N4 H16 1.006840
C5 C8 1.392404
C5 C9 1.396025
C6 C7 1.518873
C6 H15 1.095026
C6 H14 1.095047
C6 C10 1.517526
C8 C11 1.387129
C8 H17 1.077263
C9 H18 1.083686
C9 C12 1.379282
C10 H21 1.089228
C10 H20 1.088204
C10 H19 1.088194
C11 C13 1.388732
C12 H22 1.080921
C12 C13 1.386116

Total SCF energy

Value Units
Total Energy -1398.84055145 Eh
Nuclear Repulsion 934.55509289 Eh
Electronic Energy -2333.39564433 Eh
One Electron Energy -3776.44124519 Eh
Two Electron Energy 1443.04560085 Eh
Potential Energy -2794.29896571 Eh
Kinetic Energy 1395.45841427 Eh
Virial Ratio 2.00242367
Dispersion correction -0.007894901 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -34.72676 33.31274 -1.41402
y 5.51815 -3.83801 1.68015
z -0.18714 0.22936 0.04223
μ [Debye] 5.58277

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1398.84055145 Eh
Final Single Point Energy -1398.84844635
Nuclear Repulsion 934.55509289 Eh
Dispersion correction -0.007894901 Eh

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