GENERAL INFO

Title: H2O_b3lyp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451576
Program: Orca 6.0.0 - RELEASE
Author: Ieritano, Christian
Formula: H2O
Calculation type: Single point
Method: DFT ( b3lyp )

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 0.969476
O1 H3 0.969458

Solvation input

CPCM Dielectric -0.01119782913169Eh

Parameters:
Epsilon 36.7630
Refrac 1.3442
Epsilon function type CPCM

Radii (Å):
O 1.8240
H 1.3200

Total SCF energy

Value Units
Total Energy -76.43940015503684 Eh
Nuclear Repulsion 9.08072269448293 Eh
Electronic Energy -85.50892488676533 Eh
One Electron Energy -122.95642881570626 Eh
Two Electron Energy 37.44750392894093 Eh
Potential Energy -152.56622795721188 Eh
Kinetic Energy 76.12682780217504 Eh
Virial Ratio 2.00410594217421

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 0.814796995 -0.067919571 0.746877424
y 0.000000000 -0.000000001 -0.000000001
z 0.575859551 -0.047961820 0.527897730
μ [Debye] 2.324740596

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -76.43940016 Eh
Dispersion correction -0.00057392 Eh
Final Single Point Energy -76.43997408 Eh
CPCM Dielectric -0.01119783 Eh
Nuclear Repulsion 9.08072269 Eh
<S^2> -0 (expected value: 0)

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