GENERAL INFO

Title: dichlorprop_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377865
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H8Cl2O3
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 C9 1.724165
Cl2 C14 1.730704
O3 C6 1.410947
O3 C7 1.341945
O4 C11 1.318775
O4 H22 0.970323
O5 C11 1.204825
C6 C8 1.519131
C6 C11 1.521167
C6 H15 1.095156
C7 C9 1.397902
C7 C10 1.390436
C8 H18 1.089376
C8 H16 1.088846
C8 H17 1.090063
C9 C12 1.381640
C10 H19 1.081636
C10 C13 1.387513
C12 H20 1.081302
C12 C14 1.386564
C13 H21 1.081049
C13 C14 1.381725

Solvation input

CPCM Dielectric -0.02190557Eh

Parameters:
Epsilon 9.8629
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1493.95661809 Eh
Nuclear Repulsion 1086.95381833 Eh
Electronic Energy -2580.91043642 Eh
One Electron Energy -4212.72954841 Eh
Two Electron Energy 1631.81911198 Eh
Potential Energy -2984.20898790 Eh
Kinetic Energy 1490.25236981 Eh
Virial Ratio 2.00248565
Dispersion correction -0.009811099 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.45565 17.72968 -0.72598
y -4.42645 4.17641 -0.25004
z 3.60761 -3.60131 0.00630
μ [Debye] 1.95174

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1493.95661809 Eh
Final Single Point Energy -1493.96642919
CPCM Dielectric -0.02190557 Eh
Nuclear Repulsion 1086.95381833 Eh
Dispersion correction -0.009811099 Eh

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