GENERAL INFO

Title: CH3_c+1_m1_53350289_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471775
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 1.086441
C1 H4 1.086466
C1 H3 1.086503

Total SCF energy

Value Units
Total Energy -39.25018190 Eh
Nuclear Repulsion 9.61071132 Eh
Electronic Energy -48.86089322 Eh
One Electron Energy -67.99564953 Eh
Two Electron Energy 19.13475631 Eh
Potential Energy -78.46577184 Eh
Kinetic Energy 39.21558994 Eh
Virial Ratio 2.00088210
CCSD Energy -39.43996094 Eh
CCSD(T) Energy -39.44357024 Eh
T1 diagnostic 0.005263083

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment MDCI

NUC ELEC TOTAL
x 0.00027 -0.00022 0.00006
y -0.00006 0.00006 0.00000
z -0.00017 0.00013 -0.00003
μ [Debye] 0.00017

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -39.2501819 Eh
Final Single Point Energy -39.44357025 Eh
Nuclear Repulsion 9.61071132 Eh
CCSD Energy -39.43996094 Eh
CCSD(T) Energy -39.44357024 Eh

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