GENERAL INFO

Title: 245-T_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377964
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C8H5Cl3O3
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 C8 1.721012
Cl2 C10 1.718544
Cl3 C12 1.719221
O4 C7 1.342377
O4 C13 1.407292
O5 C14 1.317841
O5 H19 0.970665
O6 C14 1.206646
C7 C8 1.397667
C7 C9 1.387885
C8 C11 1.379143
C9 H15 1.081051
C9 C10 1.387533
C10 C12 1.386036
C11 C12 1.387134
C11 H16 1.081109
C13 H18 1.091449
C13 C14 1.513149
C13 H17 1.092829

Solvation input

CPCM Dielectric -0.02668882Eh

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 -1914.23569331 Eh
Nuclear Repulsion 1197.25724009 Eh
Electronic Energy -3111.49293341 Eh
One Electron Energy -5015.22386812 Eh
Two Electron Energy 1903.73093472 Eh
Potential Energy -3824.34040457 Eh
Kinetic Energy 1910.10471126 Eh
Virial Ratio 2.00216270
Dispersion correction -0.008670774 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 14.41155 -13.76051 0.65104
y -2.47839 2.72674 0.24835
z -0.83697 0.97012 0.13315
μ [Debye] 1.80317

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1914.23569331 Eh
Final Single Point Energy -1914.24436409
CPCM Dielectric -0.02668882 Eh
Nuclear Repulsion 1197.25724009 Eh
Dispersion correction -0.008670774 Eh

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