GENERAL INFO

Title: 24-DB_CONF21_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377990
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 1.724970
Cl2 C15 1.731576
O3 C9 1.337191
O3 C7 1.423149
O4 C10 1.331300
O4 H25 0.969378
O5 C10 1.208171
C6 C7 1.514575
C6 H16 1.091398
C6 C8 1.519617
C6 H17 1.091536
C7 H18 1.095719
C7 H19 1.093445
C8 H21 1.093845
C8 H20 1.093478
C8 C10 1.501430
C9 C11 1.399399
C9 C12 1.391691
C11 C13 1.381287
C12 C14 1.387666
C12 H22 1.080977
C13 H23 1.081125
C13 C15 1.386679
C14 H24 1.081025
C14 C15 1.381958

Solvation input

CPCM Dielectric -0.02823377Eh

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 -1533.27275885 Eh
Nuclear Repulsion 1134.77261827 Eh
Electronic Energy -2668.04537711 Eh
One Electron Energy -4360.77635510 Eh
Two Electron Energy 1692.73097799 Eh
Potential Energy -3062.61962980 Eh
Kinetic Energy 1529.34687095 Eh
Virial Ratio 2.00256704
Dispersion correction -0.009949231 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 24.04217 -22.40903 1.63314
y -1.73875 1.91581 0.17706
z 11.66976 -9.84968 1.82009
μ [Debye] 6.23192

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1533.27275885 Eh
Final Single Point Energy -1533.28270808
CPCM Dielectric -0.02823377 Eh
Nuclear Repulsion 1134.77261827 Eh
Dispersion correction -0.009949231 Eh

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