GENERAL INFO

Title: propanil_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402681
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 1.721422
Cl2 C13 1.721386
O3 C7 1.221968
N4 C7 1.357163
N4 H16 1.009531
N4 C5 1.394038
C5 C8 1.395123
C5 C9 1.395429
C6 C7 1.509845
C6 H15 1.094543
C6 H14 1.090020
C6 C10 1.521140
C8 C11 1.381916
C8 H17 1.082568
C9 H18 1.076000
C9 C12 1.384519
C10 H21 1.089237
C10 H19 1.090344
C10 H20 1.091339
C11 C13 1.389508
C12 C13 1.384269
C12 H22 1.081225

Solvation input

CPCM Dielectric -0.02585473Eh

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 -1398.85087101 Eh
Nuclear Repulsion 934.97517595 Eh
Electronic Energy -2333.82604696 Eh
One Electron Energy -3777.10757987 Eh
Two Electron Energy 1443.28153292 Eh
Potential Energy -2794.29039951 Eh
Kinetic Energy 1395.43952850 Eh
Virial Ratio 2.00244464
Dispersion correction -0.008100848 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -33.12375 31.63899 -1.48477
y -2.63360 0.86506 -1.76854
z 0.05186 -0.32764 -0.27577
μ [Debye] 5.91116

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1398.85087101 Eh
Final Single Point Energy -1398.85897186
CPCM Dielectric -0.02585473 Eh
Nuclear Repulsion 934.97517595 Eh
Dispersion correction -0.008100848 Eh

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