GENERAL INFO

Title: propanil_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402693
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 1.718009
Cl2 C13 1.717487
O3 C7 1.207881
N4 C7 1.371452
N4 H16 1.006839
N4 C5 1.394165
C5 C8 1.393684
C5 C9 1.395025
C6 C7 1.516511
C6 H15 1.088918
C6 H14 1.093857
C6 C10 1.528612
C8 H17 1.083112
C8 C11 1.382960
C9 H18 1.076541
C9 C12 1.383306
C10 H19 1.089037
C10 H20 1.090442
C10 H21 1.089184
C11 C13 1.389090
C12 C13 1.385432
C12 H22 1.081144

Total SCF energy

Value Units
Total Energy -1398.83927654 Eh
Nuclear Repulsion 933.38791232 Eh
Electronic Energy -2332.22718886 Eh
One Electron Energy -3773.86019630 Eh
Two Electron Energy 1441.63300744 Eh
Potential Energy -2794.29894841 Eh
Kinetic Energy 1395.45967186 Eh
Virial Ratio 2.00242186
Dispersion correction -0.008113330 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -33.65055 32.50282 -1.14773
y -2.07156 0.96647 -1.10509
z -1.47929 1.54545 0.06616
μ [Debye] 4.05326

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1398.83927654 Eh
Final Single Point Energy -1398.84738987
Nuclear Repulsion 933.38791232 Eh
Dispersion correction -0.008113330 Eh

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