GENERAL INFO

Title: geometry_mp2_ch_CCSD(T)_def2-TZVP__opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/469627
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian
Formula: CH
Calculation type: Geometry optimization
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 1.124481

Total SCF energy

Value Units
Total Energy -38.28564260 Eh
Nuclear Repulsion 2.93244759 Eh
Electronic Energy -41.21809019 Eh
One Electron Energy -56.79480899 Eh
Two Electron Energy 15.57671880 Eh
Potential Energy -76.59478566 Eh
Kinetic Energy 38.30914306 Eh
Virial Ratio 1.99938656
CCSD Energy -38.40461815 Eh
T1 diagnostic 0.105508458

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment MDCI

NUC ELEC TOTAL
x -0.21865 0.07187 -0.14679
y 0.38016 -0.14195 0.23820
z -0.86888 0.34666 -0.52221
μ [Debye] 1.50588

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -38.2856426 Eh
Final Single Point Energy -38.40789155 Eh
Nuclear Repulsion 2.93244759 Eh
<S^2> 1.097 (expected value: 0.75)
CCSD Energy -38.40461815 Eh

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