GENERAL INFO

Title: 24-DB_CONF19_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377991
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 1.725326
Cl2 C15 1.731606
O3 C9 1.335895
O3 C7 1.423181
O4 C10 1.331754
O4 H25 0.969371
O5 C10 1.208587
C6 C8 1.519830
C6 H17 1.091591
C6 C7 1.511722
C6 H16 1.091782
C7 H18 1.095401
C7 H19 1.094039
C8 C10 1.499434
C8 H21 1.093627
C8 H20 1.094157
C9 C12 1.391401
C9 C11 1.399421
C11 C13 1.381058
C12 H22 1.081182
C12 C14 1.387852
C13 H23 1.081111
C13 C15 1.386903
C14 H24 1.080962
C14 C15 1.382143

Solvation input

CPCM Dielectric -0.02900575Eh

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 -1533.27421035 Eh
Nuclear Repulsion 1140.54238073 Eh
Electronic Energy -2673.81659109 Eh
One Electron Energy -4372.08239607 Eh
Two Electron Energy 1698.26580498 Eh
Potential Energy -3062.62203548 Eh
Kinetic Energy 1529.34782513 Eh
Virial Ratio 2.00256736
Dispersion correction -0.010130189 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.29470 -19.97006 0.32464
y -11.25044 10.02864 -1.22180
z 4.13258 -3.26824 0.86434
μ [Debye] 3.89258

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1533.27421035 Eh
Final Single Point Energy -1533.28434054
CPCM Dielectric -0.02900575 Eh
Nuclear Repulsion 1140.54238073 Eh
Dispersion correction -0.010130189 Eh

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