GENERAL INFO

Title: geometry_CH_MP2_cc-pVtz_cc-pVtz_C_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471692
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 1.106136

Total SCF energy

Value Units
Total Energy -38.28409683 Eh
Nuclear Repulsion 2.87041085 Eh
Electronic Energy -41.15450769 Eh
One Electron Energy -56.67490738 Eh
Two Electron Energy 15.52039969 Eh
Potential Energy -76.56455185 Eh
Kinetic Energy 38.28045501 Eh
Virial Ratio 2.00009514
CCSD Energy -38.44231734 Eh
T1 diagnostic 0.010078487

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment MDCI

NUC ELEC TOTAL
x -0.21508 0.08698 -0.12811
y 0.37396 -0.15122 0.22273
z -0.85470 0.34563 -0.50907
μ [Debye] 1.44944

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -38.28409683 Eh
Final Single Point Energy -38.44638831 Eh
Nuclear Repulsion 2.87041085 Eh
<S^2> 0.76 (expected value: 0.75)
CCSD Energy -38.44231734 Eh

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