GENERAL INFO

Title: C_c+2_m1_53350265_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471736
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian
Formula: C
Calculation type: Single point
Method: CCSD(T)

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 2

Bond distances

Atom1 Atom2 Distance

Total SCF energy

Value Units
Total Energy -36.40827236 Eh
Nuclear Repulsion 0.00000000 Eh
Electronic Energy -36.40827236 Eh
One Electron Energy -44.12676247 Eh
Two Electron Energy 7.71849012 Eh
Potential Energy -72.81890131 Eh
Kinetic Energy 36.41062896 Eh
Virial Ratio 1.99993528
CCSD Energy -36.50515734 Eh
CCSD(T) Energy -36.50571384 Eh
T1 diagnostic 0.006580169

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment MDCI

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

All Homo/Lumo range:

Final results

Total Energy -36.40827236 Eh
Final Single Point Energy -36.50571384 Eh
Nuclear Repulsion 0 Eh
CCSD Energy -36.50515734 Eh
CCSD(T) Energy -36.50571384 Eh

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