GENERAL INFO

Title: CH_F12_RI-CCSD(T)_cc-pVTZ-F12__sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/469816
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian
Formula: CH
Calculation type: Single point
Method: F12/RI-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 1.120554

Total SCF energy

Value Units
Total Energy -38.28382180 Eh
Nuclear Repulsion 2.83347662 Eh
Electronic Energy -41.11729843 Eh
One Electron Energy -56.60705731 Eh
Two Electron Energy 15.48975888 Eh
Potential Energy -76.54735276 Eh
Kinetic Energy 38.26353096 Eh
Virial Ratio 2.00053029
T1 diagnostic 0.010011677

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment MDCI

NUC ELEC TOTAL
x -0.21789 0.09090 -0.12699
y 0.37883 -0.15804 0.22079
z -0.86584 0.36121 -0.50464
μ [Debye] 1.43681

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -38.2838218 Eh
Final Single Point Energy -38.47225771 Eh
Nuclear Repulsion 2.83347662 Eh
<S^2> 0.759 (expected value: 0.75)

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