GENERAL INFO

Title: propanil_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402680
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 1.722499
Cl2 C13 1.722136
O3 C7 1.219765
N4 C5 1.391976
N4 C7 1.360570
N4 H16 1.009841
C5 C8 1.393961
C5 C9 1.397111
C6 C7 1.509266
C6 H15 1.093706
C6 H14 1.093737
C6 C10 1.515646
C8 C11 1.386483
C8 H17 1.076727
C9 H18 1.082751
C9 C12 1.379771
C10 H21 1.089525
C10 H20 1.089748
C10 H19 1.089835
C11 C13 1.386934
C12 H22 1.081369
C12 C13 1.386930

Solvation input

CPCM Dielectric -0.02743961Eh

Parameters:
Epsilon 78.3550
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1398.85254782 Eh
Nuclear Repulsion 934.71070011 Eh
Electronic Energy -2333.56324793 Eh
One Electron Energy -3777.10341767 Eh
Two Electron Energy 1443.54016974 Eh
Potential Energy -2794.29155321 Eh
Kinetic Energy 1395.43900539 Eh
Virial Ratio 2.00244621
Dispersion correction -0.007897093 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -34.70814 32.79758 -1.91056
y 5.54254 -2.74566 2.79688
z -0.18725 0.26197 0.07472
μ [Debye] 8.61155

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1398.85254782 Eh
Final Single Point Energy -1398.86044491
CPCM Dielectric -0.02743961 Eh
Nuclear Repulsion 934.71070011 Eh
Dispersion correction -0.007897093 Eh

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