GENERAL INFO

Title: 24-DB_CONF28_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377985
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 1.725616
Cl2 C15 1.731823
O3 C9 1.336483
O3 C7 1.423076
O4 H25 0.969474
O4 C10 1.329630
O5 C10 1.209815
C6 C8 1.528714
C6 H17 1.091875
C6 C7 1.511372
C6 H16 1.090997
C7 H18 1.095141
C7 H19 1.094044
C8 H21 1.093762
C8 C10 1.500214
C8 H20 1.089974
C9 C11 1.399120
C9 C12 1.391436
C11 C13 1.381329
C12 H22 1.081168
C12 C14 1.387545
C13 H23 1.081204
C13 C15 1.386763
C14 H24 1.080912
C14 C15 1.382107

Solvation input

CPCM Dielectric -0.02993303Eh

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 -1533.27276738 Eh
Nuclear Repulsion 1141.02344089 Eh
Electronic Energy -2674.29620827 Eh
One Electron Energy -4372.87185261 Eh
Two Electron Energy 1698.57564434 Eh
Potential Energy -3062.62156745 Eh
Kinetic Energy 1529.34880007 Eh
Virial Ratio 2.00256578
Dispersion correction -0.010188130 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.79708 -20.26072 0.53635
y -10.98465 9.79615 -1.18850
z 1.34122 -2.33946 -0.99824
μ [Debye] 4.17404

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1533.27276738 Eh
Final Single Point Energy -1533.28295551
CPCM Dielectric -0.02993303 Eh
Nuclear Repulsion 1141.02344089 Eh
Dispersion correction -0.010188130 Eh

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