GENERAL INFO

Title: geometry_CH_MP2_DEF2-QZVPP_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471693
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 1.108956

Total SCF energy

Value Units
Total Energy -38.28405208 Eh
Nuclear Repulsion 2.93244759 Eh
Electronic Energy -41.21649966 Eh
One Electron Energy -56.79182130 Eh
Two Electron Energy 15.57532164 Eh
Potential Energy -76.59774739 Eh
Kinetic Energy 38.31369531 Eh
Virial Ratio 1.99922630
MP2 Energy -38.41390646 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment MP2 RELAXED

NUC ELEC TOTAL
x -0.21563 0.07846 -0.13718
y 0.37491 -0.13633 0.23858
z -0.85688 0.31174 -0.54514
μ [Debye] 1.55220

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -38.28405208 Eh
Final Single Point Energy -38.4139109 Eh
Nuclear Repulsion 2.93244759 Eh
<S^2> 0.76 (expected value: 0.75)
MP2 Energy -38.41390646 Eh

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