GENERAL INFO

Title: /base-reactants/base-reactants-h2o base-reactants-h2o-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/215
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: H2O
Calculation type: Single point
Method:

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 0.974624
O1 H3 0.974630

Solvation input

CPCM Dielectric -0.00348427Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
O 2.2940
H 1.2000

Total SCF energy

Value Units
Total Energy -76.25345220 Eh
Nuclear Repulsion 9.03646748 Eh
Electronic Energy -85.28991968 Eh
One Electron Energy -122.82573086 Eh
Two Electron Energy 37.53581119 Eh
Potential Energy -152.27228259 Eh
Kinetic Energy 76.01883038 Eh
Virial Ratio 2.00308636
MP2 Energy -76.37220164 Eh
Dispersion correction -0.000149632 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.17027 0.02911 -0.14116
y 0.77577 -0.13210 0.64367
z -0.64088 0.10921 -0.53166
μ [Debye] 2.15214

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -76.2534522 Eh
CPCM Dielectric -0.00348427 Eh
Nuclear Repulsion 9.03646748 Eh
MP2 Energy -76.37220164 Eh
Dispersion correction -0.000149632 Eh

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