GENERAL INFO

Title: geometry_CH2_MP2_def2-SVP__sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/469495
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian
Formula: CH2
Calculation type: Single point
Method: CCSD(T)

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 3
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 H2 1.085051
C1 H3 1.085056

Total SCF energy

Value Units
Total Energy -38.94010689 Eh
Nuclear Repulsion 6.11975514 Eh
Electronic Energy -45.05986202 Eh
One Electron Energy -63.84664766 Eh
Two Electron Energy 18.78678563 Eh
Potential Energy -77.83201503 Eh
Kinetic Energy 38.89190814 Eh
Virial Ratio 2.00123930
CCSD Energy -39.11238483 Eh
T1 diagnostic 0.010267048

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment MDCI

NUC ELEC TOTAL
x 0.25043 -0.16594 0.08449
y 0.18090 -0.11987 0.06103
z -0.64514 0.42749 -0.21765
μ [Debye] 0.61338

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -38.94010689 Eh
Final Single Point Energy -39.11656014 Eh
Nuclear Repulsion 6.11975514 Eh
<S^2> 2.016 (expected value: 2)
CCSD Energy -39.11238483 Eh

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