GENERAL INFO

Title: OH_b3lyp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451580
Program: Orca 6.0.0 - RELEASE
Author: Ieritano, Christian
Formula: HO
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 -1

Bond distances

Atom1 Atom2 Distance
O1 H2 0.970326

Solvation input

CPCM Dielectric -0.14291431138695Eh

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 -75.91720261743343 Eh
Nuclear Repulsion 4.36288182157337 Eh
Electronic Energy -80.13716971815342 Eh
One Electron Energy -116.84295664899187 Eh
Two Electron Energy 36.70578693083845 Eh
Potential Energy -151.56955268255842 Eh
Kinetic Energy 75.65235006512498 Eh
Virial Ratio 2.00350091639031

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 0.000000000 -0.000000001 -0.000000001
y 0.000000000 -0.000000001 -0.000000001
z 0.855531012 -0.191528170 0.664002842
μ [Debye] 1.687761096

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -75.91720262 Eh
Dispersion correction -0.00024576 Eh
Final Single Point Energy -75.91744838 Eh
CPCM Dielectric -0.14291431 Eh
Nuclear Repulsion 4.36288182 Eh
<S^2> -0 (expected value: 0)

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