GENERAL INFO

Title: CH2_CCSD(T)_aug-cc-pV5Z__sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/469473
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 1.075609
C1 H3 1.075518

Total SCF energy

Value Units
Total Energy -38.94088467 Eh
Nuclear Repulsion 6.17176836 Eh
Electronic Energy -45.11265303 Eh
One Electron Energy -63.94470094 Eh
Two Electron Energy 18.83204791 Eh
Potential Energy -77.86066019 Eh
Kinetic Energy 38.91977552 Eh
Virial Ratio 2.00054238
CCSD Energy -39.12085241 Eh
T1 diagnostic 0.010225769

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment MDCI

NUC ELEC TOTAL
x 0.23904 -0.15602 0.08302
y 0.17261 -0.11264 0.05996
z -0.61557 0.40172 -0.21385
μ [Debye] 0.60268

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -38.94088467 Eh
Final Single Point Energy -39.12515181 Eh
Nuclear Repulsion 6.17176836 Eh
<S^2> 2.016 (expected value: 2)
CCSD Energy -39.12085241 Eh

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