GENERAL INFO

Title: dichlorprop_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377866
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 1.719136
Cl2 C14 1.726455
O3 C6 1.407702
O3 C7 1.340644
O4 C11 1.325395
O4 H22 0.966594
O5 C11 1.198728
C6 C8 1.518520
C6 H15 1.100544
C6 C11 1.523198
C7 C9 1.399206
C7 C10 1.390186
C8 H18 1.088927
C8 H16 1.089150
C8 H17 1.087447
C9 C12 1.381242
C10 H19 1.081190
C10 C13 1.387632
C12 H20 1.080700
C12 C14 1.386573
C13 H21 1.080738
C13 C14 1.380921

Total SCF energy

Value Units
Total Energy -1493.93466521 Eh
Nuclear Repulsion 1072.17241003 Eh
Electronic Energy -2566.10707524 Eh
One Electron Energy -4182.98383170 Eh
Two Electron Energy 1616.87675646 Eh
Potential Energy -2984.22911493 Eh
Kinetic Energy 1490.29444972 Eh
Virial Ratio 2.00244261
Dispersion correction -0.009377052 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.08110 14.80878 -0.27233
y -8.76203 8.18227 -0.57976
z 6.22495 -6.17529 0.04966
μ [Debye] 1.63300

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1493.93466521 Eh
Final Single Point Energy -1493.94404226
Nuclear Repulsion 1072.17241003 Eh
Dispersion correction -0.009377052 Eh

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