GENERAL INFO

Title: geometry_CH_MP2_def2-SVP__opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/469586
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian
Formula: CH
Calculation type: Geometry optimization
Method: MP2

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 -38.23355469 Eh
Nuclear Repulsion 2.93244759 Eh
Electronic Energy -41.16600227 Eh
One Electron Energy -56.72328751 Eh
Two Electron Energy 15.55728524 Eh
Potential Energy -76.43405364 Eh
Kinetic Energy 38.20049895 Eh
Virial Ratio 2.00086532
MP2 Energy -38.31449562 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment MP2 RELAXED

NUC ELEC TOTAL
x -0.21805 0.07623 -0.14182
y 0.37911 -0.13242 0.24669
z -0.86648 0.30267 -0.56381
μ [Debye] 1.60527

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -38.23355469 Eh
Final Single Point Energy -38.31449718 Eh
Nuclear Repulsion 2.93244759 Eh
<S^2> 0.756 (expected value: 0.75)
MP2 Energy -38.31449562 Eh

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