GENERAL INFO

Title: 24-DB_CONF38_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377981
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 1.724944
Cl2 C15 1.731530
O3 C9 1.337399
O3 C7 1.422058
O4 C10 1.330109
O4 H25 0.969672
O5 C10 1.209219
C6 H16 1.091330
C6 H17 1.092320
C6 C8 1.530029
C6 C7 1.512658
C7 H18 1.095227
C7 H19 1.095015
C8 C10 1.500736
C8 H20 1.089660
C8 H21 1.092718
C9 C11 1.399093
C9 C12 1.391223
C11 C13 1.381093
C12 H22 1.081215
C12 C14 1.388029
C13 H23 1.081149
C13 C15 1.386737
C14 C15 1.382080
C14 H24 1.081013

Solvation input

CPCM Dielectric -0.03082037Eh

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 -1533.27221842 Eh
Nuclear Repulsion 1119.46843920 Eh
Electronic Energy -2652.74065762 Eh
One Electron Energy -4329.65739116 Eh
Two Electron Energy 1676.91673354 Eh
Potential Energy -3062.61692924 Eh
Kinetic Energy 1529.34471082 Eh
Virial Ratio 2.00256810
Dispersion correction -0.009693842 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.99473 -21.65053 0.34420
y -9.23749 8.44094 -0.79655
z 8.75363 -7.44691 1.30672
μ [Debye] 3.98703

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1533.27221842 Eh
Final Single Point Energy -1533.28191226
CPCM Dielectric -0.03082037 Eh
Nuclear Repulsion 1119.4684392 Eh
Dispersion correction -0.009693842 Eh

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