GENERAL INFO

Title: 24-DB_CONF43_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377979
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 1.725987
Cl2 C15 1.732129
O3 C9 1.338897
O3 C7 1.422187
O4 C10 1.326262
O4 H25 0.969930
O5 C10 1.210065
C6 H17 1.091253
C6 H16 1.091985
C6 C8 1.522277
C6 C7 1.514629
C7 H18 1.095210
C7 H19 1.095228
C8 C10 1.502886
C8 H21 1.092398
C8 H20 1.095228
C9 C11 1.399385
C9 C12 1.391765
C11 C13 1.381330
C12 H22 1.081055
C12 C14 1.387713
C13 H23 1.081130
C13 C15 1.386662
C14 H24 1.080972
C14 C15 1.382075

Solvation input

CPCM Dielectric -0.03180285Eh

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 -1533.27242373 Eh
Nuclear Repulsion 1118.33397174 Eh
Electronic Energy -2651.60639547 Eh
One Electron Energy -4327.36681892 Eh
Two Electron Energy 1675.76042345 Eh
Potential Energy -3062.60579751 Eh
Kinetic Energy 1529.33337379 Eh
Virial Ratio 2.00257566
Dispersion correction -0.009638870 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.32241 -21.81419 0.50822
y -9.12717 8.52675 -0.60042
z 7.04636 -7.04068 0.00568
μ [Debye] 1.99951

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1533.27242373 Eh
Final Single Point Energy -1533.2820626
CPCM Dielectric -0.03180285 Eh
Nuclear Repulsion 1118.33397174 Eh
Dispersion correction -0.009638870 Eh

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