GENERAL INFO

Title: propanil_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402692
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 1.718100
Cl2 C13 1.717564
O3 C7 1.207075
N4 C7 1.371218
N4 H16 1.006878
N4 C5 1.394273
C5 C8 1.393717
C5 C9 1.395130
C6 H15 1.095019
C6 H14 1.095017
C6 C10 1.517474
C6 C7 1.519028
C8 H17 1.083235
C8 C11 1.383034
C9 H18 1.076592
C9 C12 1.383240
C10 H20 1.088258
C10 H19 1.088266
C10 H21 1.089220
C11 C13 1.389022
C12 C13 1.385340
C12 H22 1.081206

Total SCF energy

Value Units
Total Energy -1398.84089932 Eh
Nuclear Repulsion 928.26095583 Eh
Electronic Energy -2327.10185516 Eh
One Electron Energy -3763.71183303 Eh
Two Electron Energy 1436.60997787 Eh
Potential Energy -2794.29937105 Eh
Kinetic Energy 1395.45847172 Eh
Virial Ratio 2.00242388
Dispersion correction -0.007853081 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -35.97191 34.88981 -1.08210
y -0.84443 -0.26242 -1.10685
z -0.60474 0.66483 0.06009
μ [Debye] 3.93747

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1398.84089932 Eh
Final Single Point Energy -1398.84875241
Nuclear Repulsion 928.26095583 Eh
Dispersion correction -0.007853081 Eh

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