GENERAL INFO

Title: 24-DB_CONF13_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377993
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H10Cl2O3
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 C11 1.725065
Cl2 C15 1.730906
O3 C7 1.429066
O3 C9 1.345434
O4 C10 1.329116
O4 H25 0.969401
O5 C10 1.209421
C6 C8 1.521973
C6 H16 1.091309
C6 H17 1.092062
C6 C7 1.518081
C7 H19 1.089225
C7 H18 1.089886
C8 H21 1.095370
C8 H20 1.091444
C8 C10 1.500883
C9 C12 1.391563
C9 C11 1.397192
C11 C13 1.383285
C12 C14 1.385624
C12 H22 1.080702
C13 C15 1.385029
C13 H23 1.081098
C14 C15 1.383002
C14 H24 1.080928

Solvation input

CPCM Dielectric -0.02577297Eh

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 -1533.26828312 Eh
Nuclear Repulsion 1238.97615706 Eh
Electronic Energy -2772.24444019 Eh
One Electron Energy -4569.15443092 Eh
Two Electron Energy 1796.90999073 Eh
Potential Energy -3062.62020159 Eh
Kinetic Energy 1529.35191847 Eh
Virial Ratio 2.00256080
Dispersion correction -0.013731120 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.56487 -17.71920 0.84567
y -8.83013 8.57442 -0.25571
z 2.53157 -2.05034 0.48123
μ [Debye] 2.55717

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1533.26828312 Eh
Final Single Point Energy -1533.28201424
CPCM Dielectric -0.02577297 Eh
Nuclear Repulsion 1238.97615706 Eh
Dispersion correction -0.013731120 Eh

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