GENERAL INFO

Title: CH2_c+1_m2_53350284_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471760
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 2
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 H2 1.090005
C1 H3 1.089930

Total SCF energy

Value Units
Total Energy -38.58388718 Eh
Nuclear Repulsion 6.08440287 Eh
Electronic Energy -44.66829006 Eh
One Electron Energy -60.53533848 Eh
Two Electron Energy 15.86704843 Eh
Potential Energy -77.14459140 Eh
Kinetic Energy 38.56070422 Eh
Virial Ratio 2.00060121
CCSD Energy -38.73238866 Eh
T1 diagnostic 0.007224669

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment MDCI

NUC ELEC TOTAL
x 0.21035 -0.11304 0.09731
y 0.15190 -0.08165 0.07026
z -0.54173 0.29115 -0.25058
μ [Debye] 0.70623

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -38.58388718 Eh
Final Single Point Energy -38.73502591 Eh
Nuclear Repulsion 6.08440287 Eh
<S^2> 0.756 (expected value: 0.75)
CCSD Energy -38.73238866 Eh

Report data Creative Commons License
This HTML file Creative Commons License