GENERAL INFO

Title: 24-DB_CONF35_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377982
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 1.724980
Cl2 C15 1.731524
O3 C9 1.337497
O3 C7 1.422725
O4 H25 0.969371
O4 C10 1.330740
O5 C10 1.208274
C6 C7 1.512750
C6 H17 1.091730
C6 H16 1.091743
C6 C8 1.518399
C7 H18 1.095336
C7 H19 1.095266
C8 H20 1.094230
C8 H21 1.094326
C8 C10 1.500072
C9 C11 1.399282
C9 C12 1.391498
C11 C13 1.381110
C12 H22 1.081185
C12 C14 1.387917
C13 H23 1.081106
C13 C15 1.386738
C14 H24 1.080946
C14 C15 1.382083

Solvation input

CPCM Dielectric -0.03170222Eh

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 -1533.27405771 Eh
Nuclear Repulsion 1117.85165901 Eh
Electronic Energy -2651.12571672 Eh
One Electron Energy -4326.72159926 Eh
Two Electron Energy 1675.59588254 Eh
Potential Energy -3062.61891358 Eh
Kinetic Energy 1529.34485587 Eh
Virial Ratio 2.00256921
Dispersion correction -0.009595436 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.33618 -22.22400 1.11218
y -10.37444 8.13133 -2.24311
z 6.80075 -6.17330 0.62745
μ [Debye] 6.56068

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1533.27405771 Eh
Final Single Point Energy -1533.28365314
CPCM Dielectric -0.03170222 Eh
Nuclear Repulsion 1117.85165901 Eh
Dispersion correction -0.009595436 Eh

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