GENERAL INFO

Title: C_c-2_m1_53350257_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471734
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 -37.37782918 Eh
Nuclear Repulsion 0.00000000 Eh
Electronic Energy -37.37782918 Eh
One Electron Energy -53.03317846 Eh
Two Electron Energy 15.65534928 Eh
Potential Energy -74.86178610 Eh
Kinetic Energy 37.48395693 Eh
Virial Ratio 1.99716872
CCSD Energy -37.60396468 Eh
CCSD(T) Energy -37.62227744 Eh
T1 diagnostic 0.021842829

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 -37.37782918 Eh
Final Single Point Energy -37.62227744 Eh
Nuclear Repulsion 0 Eh
CCSD Energy -37.60396468 Eh
CCSD(T) Energy -37.62227744 Eh

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