GENERAL INFO

Title: C_c+1_m4_53350264_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471732
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 4
Charge 1

Bond distances

Atom1 Atom2 Distance

Total SCF energy

Value Units
Total Energy -37.16267237 Eh
Nuclear Repulsion 0.00000000 Eh
Electronic Energy -37.16267237 Eh
One Electron Energy -47.37919072 Eh
Two Electron Energy 10.21651835 Eh
Potential Energy -74.32602974 Eh
Kinetic Energy 37.16335737 Eh
Virial Ratio 1.99998157
CCSD Energy -37.20523155 Eh
T1 diagnostic 0.001720335

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

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

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -37.16267237 Eh
Final Single Point Energy -37.20535634 Eh
Nuclear Repulsion 0 Eh
<S^2> 3.75 (expected value: 3.75)
CCSD Energy -37.20523155 Eh

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