GENERAL INFO

Title: geometry_CH_MP2_DEF2-QZVPP_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471695
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 1.108955

Total SCF energy

Value Units
Total Energy -38.28408719 Eh
Nuclear Repulsion 2.86311204 Eh
Electronic Energy -41.14719923 Eh
One Electron Energy -56.66144356 Eh
Two Electron Energy 15.51424433 Eh
Potential Energy -76.56096553 Eh
Kinetic Energy 38.27687833 Eh
Virial Ratio 2.00018833
CCSD Energy -38.44234026 Eh
T1 diagnostic 0.010101862

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment MDCI

NUC ELEC TOTAL
x -0.21563 0.08792 -0.12771
y 0.37491 -0.15286 0.22205
z -0.85688 0.34938 -0.50750
μ [Debye] 1.44497

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -38.28408719 Eh
Final Single Point Energy -38.44641647 Eh
Nuclear Repulsion 2.86311204 Eh
<S^2> 0.76 (expected value: 0.75)
CCSD Energy -38.44234026 Eh

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