GENERAL INFO

Title: geometry_CH2_MP2_DEF2-QZVPP__opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/469481
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian
Formula: CH2
Calculation type: Geometry optimization
Method: MP2

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 3
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 H2 1.070139
C1 H3 1.070083

Total SCF energy

Value Units
Total Energy -38.94009501 Eh
Nuclear Repulsion 6.17793459 Eh
Electronic Energy -45.11802960 Eh
One Electron Energy -63.95854944 Eh
Two Electron Energy 18.84051984 Eh
Potential Energy -77.85906107 Eh
Kinetic Energy 38.91896607 Eh
Virial Ratio 2.00054290
MP2 Energy -39.08909968 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment MP2 RELAXED

NUC ELEC TOTAL
x 0.23864 -0.15502 0.08361
y 0.17235 -0.11190 0.06045
z -0.61464 0.39913 -0.21551
μ [Debye] 0.60732

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -38.94009501 Eh
Final Single Point Energy -39.08932587 Eh
Nuclear Repulsion 6.17793459 Eh
<S^2> 2.016 (expected value: 2)
MP2 Energy -39.08909968 Eh

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