GENERAL INFO

Title: /Acid_base_properties 8_waters
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328068
Program: Orca 5.0.4 - RELEASE
Author: Bandeira, Nuno
Formula: H16O8
Calculation type: Single point
Method: DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 H2 0.965361
O1 H3 1.005743
O4 H5 0.983382
O4 H6 0.983733
O7 H8 0.965323
O7 H9 1.005671
O10 H11 0.983832
O10 H12 0.983274
O13 H14 0.983767
O13 H24 0.983246
H15 O22 0.983772
O16 H18 0.965342
O16 H17 1.005313
O19 H21 0.965338
O19 H20 1.005575
O22 H23 0.982923

Solvation input

CPCM Dielectric -0.02665622Eh

Parameters:
Epsilon 38.3000
Refrac 1.4300
Epsilon function type CPCM

Radii (Å):
O 1.8240
H 1.3200

Total SCF energy

Value Units
Total Energy -610.87115686 Eh
Nuclear Repulsion 525.57510523 Eh
Electronic Energy -1136.44626208 Eh
One Electron Energy -1888.74750863 Eh
Two Electron Energy 752.30124654 Eh
Potential Energy -1218.85636766 Eh
Kinetic Energy 607.98521080 Eh
Virial Ratio 2.00474674

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.01815 -0.00254 0.01561
y 0.00009 0.00268 0.00278
z 0.02333 -0.00414 0.01919
μ [Debye] 0.06327

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -610.87115686 Eh
Final Single Point Energy -610.88340878
CPCM Dielectric -0.02665622 Eh
Nuclear Repulsion 525.57510523 Eh

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