GENERAL INFO

Title: geometry_CH_MP2_def2-SVP_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471698
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian
Formula: CH
Calculation type: Single point
Method: CCSD(T)

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 2
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 H2 1.121377

Total SCF energy

Value Units
Total Energy -38.28393971 Eh
Nuclear Repulsion 2.83139727 Eh
Electronic Energy -41.11533697 Eh
One Electron Energy -56.60269624 Eh
Two Electron Energy 15.48735926 Eh
Potential Energy -76.54541628 Eh
Kinetic Energy 38.26147658 Eh
Virial Ratio 2.00058710
CCSD Energy -38.44234025 Eh
T1 diagnostic 0.010207050

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment MDCI

NUC ELEC TOTAL
x -0.21805 0.09210 -0.12595
y 0.37911 -0.16013 0.21898
z -0.86648 0.36598 -0.50049
μ [Debye] 1.42502

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -38.28393971 Eh
Final Single Point Energy -38.44643986 Eh
Nuclear Repulsion 2.83139727 Eh
<S^2> 0.76 (expected value: 0.75)
CCSD Energy -38.44234025 Eh

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