GENERAL INFO

Title: C_B3LYP_def2-QZVP__sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/468682
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian
Formula: C
Calculation type: Single point
Method: DFT ( B3LYP )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 3
Charge 0

Bond distances

Atom1 Atom2 Distance

Total SCF energy

Value Units
Total Energy -37.84021401 Eh
Nuclear Repulsion 0.00000000 Eh
Electronic Energy -37.84021401 Eh
One Electron Energy -50.47511744 Eh
Two Electron Energy 12.63490343 Eh
Potential Energy -75.55455767 Eh
Kinetic Energy 37.71434366 Eh
Virial Ratio 2.00333747

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.00000 0.00000 0.00000
y 0.00000 0.00000 0.00000
z 0.00000 -0.00000 -0.00000
μ [Debye] 0.00000

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -37.84021401 Eh
Final Single Point Energy -37.84021401 Eh
Nuclear Repulsion 0 Eh
<S^2> 2.004 (expected value: 2)

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