GENERAL INFO

Title: CH2_CCSDT_aug-cc-pVQZ_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471342
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 -38.94034195 Eh
Nuclear Repulsion 6.17176836 Eh
Electronic Energy -45.11211032 Eh
One Electron Energy -63.94312877 Eh
Two Electron Energy 18.83101846 Eh
Potential Energy -77.85830502 Eh
Kinetic Energy 38.91796307 Eh
Virial Ratio 2.00057503
CCSD Energy -39.11259303 Eh
T1 diagnostic 0.010147824

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment MDCI

NUC ELEC TOTAL
x 0.23904 -0.15619 0.08285
y 0.17261 -0.11277 0.05984
z -0.61557 0.40216 -0.21341
μ [Debye] 0.60143

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -38.94034195 Eh
Final Single Point Energy -39.1167381 Eh
Nuclear Repulsion 6.17176836 Eh
<S^2> 2.016 (expected value: 2)
CCSD Energy -39.11259303 Eh

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