GENERAL INFO

Title: dichlorprop_CONF11_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377864
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 1.724025
Cl2 C14 1.730807
O3 C6 1.412023
O3 C7 1.339917
O4 H22 0.969799
O4 C11 1.324579
O5 C11 1.200271
C6 C8 1.523937
C6 C11 1.516310
C6 H15 1.095466
C7 C9 1.399088
C7 C10 1.391221
C8 H16 1.090348
C8 H17 1.089651
C8 H18 1.089103
C9 C12 1.381773
C10 H19 1.081153
C10 C13 1.387287
C12 H20 1.081301
C12 C14 1.386299
C13 H21 1.081162
C13 C14 1.381797

Solvation input

CPCM Dielectric -0.02555688Eh

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 -1493.95406399 Eh
Nuclear Repulsion 1069.59129525 Eh
Electronic Energy -2563.54535925 Eh
One Electron Energy -4178.30247413 Eh
Two Electron Energy 1614.75711489 Eh
Potential Energy -2984.20427714 Eh
Kinetic Energy 1490.25021315 Eh
Virial Ratio 2.00248539
Dispersion correction -0.009394916 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.85685 14.76113 -1.09572
y -10.65751 8.59694 -2.06057
z 6.28199 -5.45017 0.83182
μ [Debye] 6.29755

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1493.95406399 Eh
Final Single Point Energy -1493.96345891
CPCM Dielectric -0.02555688 Eh
Nuclear Repulsion 1069.59129525 Eh
Dispersion correction -0.009394916 Eh

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