GENERAL INFO

Title: geometry_mp2_ch_CCSD(T)_def2-TZVP__sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/469630
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 1.124482

Total SCF energy

Value Units
Total Energy -38.28387703 Eh
Nuclear Repulsion 2.82358040 Eh
Electronic Energy -41.10745743 Eh
One Electron Energy -56.58815520 Eh
Two Electron Energy 15.48069777 Eh
Potential Energy -76.54159281 Eh
Kinetic Energy 38.25771578 Eh
Virial Ratio 2.00068382
CCSD Energy -38.44231544 Eh
T1 diagnostic 0.010233912

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment MDCI

NUC ELEC TOTAL
x -0.21865 0.09315 -0.12550
y 0.38016 -0.16195 0.21821
z -0.86888 0.37015 -0.49872
μ [Debye] 1.41998

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -38.28387703 Eh
Final Single Point Energy -38.44642099 Eh
Nuclear Repulsion 2.8235804 Eh
<S^2> 0.76 (expected value: 0.75)
CCSD Energy -38.44231544 Eh

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