GENERAL INFO

Title: CH2_CCSDT_CBSTQ_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471348
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 -38.93815994 Eh
Nuclear Repulsion 6.17176837 Eh
Electronic Energy -45.10992831 Eh
One Electron Energy -63.93687829 Eh
Two Electron Energy 18.82694998 Eh
Potential Energy -77.84080411 Eh
Kinetic Energy 38.90264417 Eh
Virial Ratio 2.00091294
CCSD Energy -39.11259303 Eh
T1 diagnostic 0.010147730

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 -38.93815994 Eh
Final Single Point Energy -39.12995189 Eh
Nuclear Repulsion 6.17176837 Eh
<S^2> 2.016 (expected value: 2)
CCSD Energy -39.11259303 Eh
SCF MDCI corr. Total
Energy with basis aug-cc-pVTZ -38.938159800 -0.158659122 -39.096818922
Energy with basis aug-cc-pVQZ -38.940341726 -0.176396373 -39.116738099
Extrapolated CBS energy (3/4) -38.940928550 -0.189023335 -39.129951885

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