GENERAL INFO

Title: CH3_CCSD(T)_aug-cc-pV5Z__sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/468972
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian
Formula: CH3
Calculation type: Single point
Method: CCSD(T)

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 2
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 H2 1.076786
C1 H4 1.076838
C1 H3 1.076757

Total SCF energy

Value Units
Total Energy -39.58107596 Eh
Nuclear Repulsion 9.69707844 Eh
Electronic Energy -49.27815440 Eh
One Electron Energy -71.62307167 Eh
Two Electron Energy 22.34491727 Eh
Potential Energy -79.13228974 Eh
Kinetic Energy 39.55121379 Eh
Virial Ratio 2.00075503
CCSD Energy -39.80631097 Eh
T1 diagnostic 0.008117148

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment MDCI

NUC ELEC TOTAL
x 0.00109 -0.00084 0.00024
y -0.00106 0.00060 -0.00046
z -0.00070 0.00054 -0.00016
μ [Debye] 0.00139

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -39.58107596 Eh
Final Single Point Energy -39.81211955 Eh
Nuclear Repulsion 9.69707844 Eh
<S^2> 0.762 (expected value: 0.75)
CCSD Energy -39.80631097 Eh

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