GENERAL INFO

Title: geometry_CH_MP2_cc-pVtz_cc-pVtz_C_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471690
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 1.106135

Total SCF energy

Value Units
Total Energy -38.28118205 Eh
Nuclear Repulsion 2.93244759 Eh
Electronic Energy -41.21362964 Eh
One Electron Energy -56.79748711 Eh
Two Electron Energy 15.58385747 Eh
Potential Energy -76.58761250 Eh
Kinetic Energy 38.30643044 Eh
Virial Ratio 1.99934088
MP2 Energy -38.39364541 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment MP2 RELAXED

NUC ELEC TOTAL
x -0.21508 0.07773 -0.13735
y 0.37396 -0.13474 0.23922
z -0.85470 0.30797 -0.54673
μ [Debye] 1.55654

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -38.28118205 Eh
Final Single Point Energy -38.39364929 Eh
Nuclear Repulsion 2.93244759 Eh
<S^2> 0.759 (expected value: 0.75)
MP2 Energy -38.39364541 Eh

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