GENERAL INFO

Title: dichlorprop_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377861
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 1.724717
Cl2 C14 1.730699
O3 C6 1.412390
O3 C7 1.344638
O4 C11 1.319553
O4 H22 0.970633
O5 C11 1.207151
C6 C8 1.519143
C6 C11 1.520749
C6 H15 1.094097
C7 C9 1.397660
C7 C10 1.390272
C8 H18 1.088723
C8 H16 1.088122
C8 H17 1.089584
C9 C12 1.381573
C10 H19 1.081418
C10 C13 1.387358
C12 H20 1.081104
C12 C14 1.386504
C13 H21 1.080524
C13 C14 1.381515

Solvation input

CPCM Dielectric -0.02622661Eh

Parameters:
Epsilon 78.3550
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1493.95039259 Eh
Nuclear Repulsion 1086.71203567 Eh
Electronic Energy -2580.66242826 Eh
One Electron Energy -4212.27683097 Eh
Two Electron Energy 1631.61440271 Eh
Potential Energy -2984.19111669 Eh
Kinetic Energy 1490.24072410 Eh
Virial Ratio 2.00248931
Dispersion correction -0.009801048 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.46844 17.75915 -0.70929
y -4.44263 4.17847 -0.26416
z 3.63387 -3.61508 0.01879
μ [Debye] 1.92444

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1493.95039259 Eh
Final Single Point Energy -1493.96019364
CPCM Dielectric -0.02622661 Eh
Nuclear Repulsion 1086.71203567 Eh
Dispersion correction -0.009801048 Eh

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