GENERAL INFO

Title: geometry_CH_CCSD(T)_cc-pVtz__sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/469917
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian
Formula: CH
Calculation type: Single point
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 1.122291

Total SCF energy

Value Units
Total Energy -38.28392229 Eh
Nuclear Repulsion 2.82909009 Eh
Electronic Energy -41.11301237 Eh
One Electron Energy -56.59840692 Eh
Two Electron Energy 15.48539455 Eh
Potential Energy -76.54428738 Eh
Kinetic Energy 38.26036510 Eh
Virial Ratio 2.00061571
CCSD Energy -38.44233394 Eh
T1 diagnostic 0.010214939

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment MDCI

NUC ELEC TOTAL
x -0.97139 0.41134 -0.56005
y 0.00000 -0.00000 -0.00000
z 0.00000 -0.00000 -0.00000
μ [Debye] 1.42353

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -38.28392229 Eh
Final Single Point Energy -38.44643531 Eh
Nuclear Repulsion 2.82909009 Eh
<S^2> 0.76 (expected value: 0.75)
CCSD Energy -38.44233394 Eh

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