GENERAL INFO

Title: geometry_mp2_ch2_CCSDT_def2-TZVP_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471707
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian
Formula: CH2
Calculation type: Geometry optimization
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 1.080330
C1 H3 1.080356

Total SCF energy

Value Units
Total Energy -38.93758299 Eh
Nuclear Repulsion 6.17793459 Eh
Electronic Energy -45.11551758 Eh
One Electron Energy -63.95570177 Eh
Two Electron Energy 18.84018419 Eh
Potential Energy -77.85707349 Eh
Kinetic Energy 38.91949050 Eh
Virial Ratio 2.00046487
CCSD Energy -39.0702707 Eh
T1 diagnostic 0.010265070

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment MDCI

NUC ELEC TOTAL
x 0.23912 -0.14891 0.09021
y 0.17275 -0.10756 0.06518
z -0.61606 0.38366 -0.23240
μ [Debye] 0.65496

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -38.93758299 Eh
Final Single Point Energy -39.07339944 Eh
Nuclear Repulsion 6.17793459 Eh
<S^2> 2.016 (expected value: 2)
CCSD Energy -39.0702707 Eh

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