GENERAL INFO

Title: CH_CCSD(T)_aug-cc-pVQZ__sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/469795
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 1.120554

Total SCF energy

Value Units
Total Energy -38.28395463 Eh
Nuclear Repulsion 2.83347642 Eh
Electronic Energy -41.11743105 Eh
One Electron Energy -56.60655981 Eh
Two Electron Energy 15.48912876 Eh
Potential Energy -76.54643389 Eh
Kinetic Energy 38.26247926 Eh
Virial Ratio 2.00056126
CCSD Energy -38.4423452 Eh
T1 diagnostic 0.010199969

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment MDCI

NUC ELEC TOTAL
x -0.21789 0.09182 -0.12607
y 0.37883 -0.15965 0.21918
z -0.86584 0.36488 -0.50096
μ [Debye] 1.42635

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -38.28395463 Eh
Final Single Point Energy -38.44644325 Eh
Nuclear Repulsion 2.83347642 Eh
<S^2> 0.76 (expected value: 0.75)
CCSD Energy -38.4423452 Eh

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