GENERAL INFO

Title: CH_DLPNO-CCSD(T)_CBS_TQ__opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/469811
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian
Formula: CH
Calculation type: Geometry optimization
Method: DFT ( PBEh-3c )

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 1.120552

Total SCF energy

Value Units
Total Energy -38.38279298 Eh
Nuclear Repulsion 2.86816915 Eh
Electronic Energy -41.25096214 Eh
One Electron Energy -56.70596599 Eh
Two Electron Energy 15.45500385 Eh
Potential Energy -76.56654027 Eh
Kinetic Energy 38.18374729 Eh
Virial Ratio 2.00521284

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.96988 0.35335 -0.61653
y 0.00000 -0.00000 -0.00000
z 0.00000 -0.00000 -0.00000
μ [Debye] 1.56708

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -38.38279298 Eh
Dispersion correction -0.00013892 Eh
Final Single Point Energy -38.38271317 Eh
Nuclear Repulsion 2.86816915 Eh
<S^2> 0.753 (expected value: 0.75)

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