GENERAL INFO

Title: CH3_c-1_m1_53350288_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471772
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 1
Charge -1

Bond distances

Atom1 Atom2 Distance
C1 H2 1.110438
C1 H4 1.110276
C1 H3 1.110477

Total SCF energy

Value Units
Total Energy -39.52420454 Eh
Nuclear Repulsion 9.48867369 Eh
Electronic Energy -49.01287823 Eh
One Electron Energy -73.83183214 Eh
Two Electron Energy 24.81895391 Eh
Potential Energy -79.02391822 Eh
Kinetic Energy 39.49971367 Eh
Virial Ratio 2.00062003
CCSD Energy -39.7915101 Eh
CCSD(T) Energy -39.80229417 Eh
T1 diagnostic 0.012420425

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment MDCI

NUC ELEC TOTAL
x 0.35846 -0.14082 0.21764
y -0.95907 0.37645 -0.58262
z -0.24868 0.09724 -0.15143
μ [Debye] 1.62703

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -39.52420454 Eh
Final Single Point Energy -39.80229417 Eh
Nuclear Repulsion 9.48867369 Eh
CCSD Energy -39.7915101 Eh
CCSD(T) Energy -39.80229417 Eh

Report data Creative Commons License
This HTML file Creative Commons License