GENERAL INFO

Title: 24-DB_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377996
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 1.725145
Cl2 C15 1.731339
O3 C9 1.341366
O3 C7 1.425512
O4 C10 1.330704
O4 H25 0.969308
O5 C10 1.208317
C6 H17 1.092018
C6 C7 1.516090
C6 H16 1.091291
C6 C8 1.524690
C7 H19 1.090047
C7 H18 1.092978
C8 H20 1.090348
C8 C10 1.503616
C8 H21 1.093957
C9 C12 1.390732
C9 C11 1.397822
C11 C13 1.381563
C12 C14 1.386974
C12 H22 1.080805
C13 H23 1.081205
C13 C15 1.386201
C14 H24 1.080963
C14 C15 1.382283

Solvation input

CPCM Dielectric -0.02930056Eh

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 -1533.27104466 Eh
Nuclear Repulsion 1241.48247538 Eh
Electronic Energy -2774.75352004 Eh
One Electron Energy -4574.94848308 Eh
Two Electron Energy 1800.19496304 Eh
Potential Energy -3062.63122488 Eh
Kinetic Energy 1529.36018021 Eh
Virial Ratio 2.00255719
Dispersion correction -0.013038232 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.40352 -17.68789 1.71563
y -13.73334 12.32960 -1.40374
z -0.74163 0.09759 -0.64404
μ [Debye] 5.86746

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1533.27104466 Eh
Final Single Point Energy -1533.2840829
CPCM Dielectric -0.02930056 Eh
Nuclear Repulsion 1241.48247538 Eh
Dispersion correction -0.013038232 Eh

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