GENERAL INFO

Title: propanil_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402679
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 1.722835
Cl2 C13 1.721260
O3 C7 1.222409
N4 H16 1.009199
N4 C7 1.356529
N4 C5 1.393633
C5 C8 1.392856
C5 C9 1.396862
C6 C7 1.510457
C6 H14 1.090619
C6 H15 1.094208
C6 C10 1.520449
C8 H17 1.076787
C8 C11 1.387251
C9 H18 1.082543
C9 C12 1.379003
C10 H21 1.091198
C10 H20 1.090161
C10 H19 1.088936
C11 C13 1.387065
C12 C13 1.387178
C12 H22 1.081093

Solvation input

CPCM Dielectric -0.02740387Eh

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 -1398.85138964 Eh
Nuclear Repulsion 939.13600176 Eh
Electronic Energy -2337.98739140 Eh
One Electron Energy -3785.72031434 Eh
Two Electron Energy 1447.73292294 Eh
Potential Energy -2794.29158922 Eh
Kinetic Energy 1395.44019958 Eh
Virial Ratio 2.00244453
Dispersion correction -0.008122284 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -34.13119 31.97805 -2.15314
y 7.44509 -4.90320 2.54189
z -3.69912 2.87420 -0.82493
μ [Debye] 8.72312

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1398.85138964 Eh
Final Single Point Energy -1398.85951193
CPCM Dielectric -0.02740387 Eh
Nuclear Repulsion 939.13600176 Eh
Dispersion correction -0.008122284 Eh

Report data Creative Commons License
This HTML file Creative Commons License