GENERAL INFO

Title: dichlorprop_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377863
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 1.724167
Cl2 C14 1.730767
O3 C6 1.408466
O3 C7 1.342095
O4 C11 1.323183
O4 H22 0.970178
O5 C11 1.201662
C6 C8 1.519779
C6 C11 1.521170
C6 H15 1.095936
C7 C9 1.397691
C7 C10 1.390579
C8 H16 1.089191
C8 H17 1.088436
C8 H18 1.089828
C9 C12 1.382070
C10 H19 1.081318
C10 C13 1.386999
C12 H20 1.081422
C12 C14 1.386149
C13 H21 1.080991
C13 C14 1.381926

Solvation input

CPCM Dielectric -0.02440662Eh

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 -1493.95717210 Eh
Nuclear Repulsion 1084.38812336 Eh
Electronic Energy -2578.34529546 Eh
One Electron Energy -4208.06069294 Eh
Two Electron Energy 1629.71539749 Eh
Potential Energy -2984.20926477 Eh
Kinetic Energy 1490.25209267 Eh
Virial Ratio 2.00248621
Dispersion correction -0.009688874 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.49589 17.80874 -1.68716
y -5.46076 4.17082 -1.28994
z 4.91490 -3.76968 1.14521
μ [Debye] 6.13303

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1493.9571721 Eh
Final Single Point Energy -1493.96686097
CPCM Dielectric -0.02440662 Eh
Nuclear Repulsion 1084.38812336 Eh
Dispersion correction -0.009688874 Eh

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