GENERAL INFO

Title: 24-DB_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/244720
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H10Cl2O3
Calculation type: Single point
Method:

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 1.725702
Cl2 C15 1.731083
O3 C7 1.426632
O3 C9 1.341610
O4 C10 1.331403
O4 H25 0.969288
O5 C10 1.208546
C6 C8 1.527519
C6 C7 1.515712
C6 H17 1.091913
C6 H16 1.091409
C7 H18 1.092605
C7 H19 1.090159
C8 C10 1.502508
C8 H21 1.093730
C8 H20 1.089855
C9 C11 1.398195
C9 C12 1.391603
C11 C13 1.382117
C12 C14 1.386669
C12 H22 1.080707
C13 C15 1.385879
C13 H23 1.081205
C14 C15 1.382398
C14 H24 1.080956

Solvation input

CPCM Dielectric -0.03055191Eh

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 -1533.27019127 Eh
Nuclear Repulsion 1236.94846309 Eh
Electronic Energy -2770.21865436 Eh
One Electron Energy -4565.20730411 Eh
Two Electron Energy 1794.98864975 Eh
Potential Energy -3062.62616466 Eh
Kinetic Energy 1529.35597339 Eh
Virial Ratio 2.00255939
Dispersion correction -0.013073142 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.86218 -17.58319 0.27899
y -15.04339 12.59189 -2.45150
z 0.33367 -0.23450 0.09917
μ [Debye] 6.27649

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1533.27019127 Eh
CPCM Dielectric -0.03055191 Eh
Nuclear Repulsion 1236.94846309 Eh
Dispersion correction -0.013073142 Eh

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