GENERAL INFO

Title: IP_files
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194146
Program: Orca 4.0 - CURRENT
Author: Mukherjee, Madhubani
Formula:
Calculation type: Single point
Method: RHF HFFRAGMENTINTERACTION

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance

Total SCF energy

Value Units
Total Energy -18158.43963682 Eh
Nuclear Repulsion 142455.79272353 Eh
Electronic Energy -160614.23236034 Eh
One Electron Energy -310235.54224545 Eh
Two Electron Energy 149621.30988511 Eh
Potential Energy -35786.73273941 Eh
Kinetic Energy 17628.29310260 Eh
Virial Ratio 2.03007362
CCSD Energy -18161.92619934 Eh
T1 diagnostic 0.003256980

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.09018 3.65898 -1.43120
y 9.66478 12.25643 21.92121
z -56.88666 6.19434 -50.69232
μ [Debye] 140.42828

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -18158.43963682 Eh
Nuclear Repulsion 142455.79272353 Eh
CCSD Energy -18161.92619934 Eh

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