GENERAL INFO

Title: propanil_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402682
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 1.721321
Cl2 C13 1.721457
O3 C7 1.220593
N4 C7 1.360227
N4 H16 1.009855
N4 C5 1.392808
C5 C8 1.395219
C5 C9 1.395393
C6 C7 1.508618
C6 H15 1.089128
C6 H14 1.092157
C6 C10 1.527846
C8 H17 1.082647
C8 C11 1.381780
C9 H18 1.076145
C9 C12 1.384463
C10 H19 1.089061
C10 H20 1.090022
C10 H21 1.089888
C11 C13 1.389580
C12 C13 1.384355
C12 H22 1.081275

Solvation input

CPCM Dielectric -0.02601038Eh

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 -1398.85079143 Eh
Nuclear Repulsion 933.63026917 Eh
Electronic Energy -2332.48106060 Eh
One Electron Energy -3774.46114711 Eh
Two Electron Energy 1441.98008651 Eh
Potential Energy -2794.29214112 Eh
Kinetic Energy 1395.44134969 Eh
Virial Ratio 2.00244327
Dispersion correction -0.008124667 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -33.58032 32.19099 -1.38933
y -2.03392 0.22688 -1.80705
z -1.49559 1.63563 0.14003
μ [Debye] 5.80469

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1398.85079143 Eh
Final Single Point Energy -1398.8589161
CPCM Dielectric -0.02601038 Eh
Nuclear Repulsion 933.63026917 Eh
Dispersion correction -0.008124667 Eh

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