GENERAL INFO

Title: CH2_c0_m1_53350286_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471751
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 1
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 H2 1.106564
C1 H3 1.106566

Total SCF energy

Value Units
Total Energy -38.89546630 Eh
Nuclear Repulsion 6.04561260 Eh
Electronic Energy -44.94107889 Eh
One Electron Energy -63.58386731 Eh
Two Electron Energy 18.64278842 Eh
Potential Energy -77.75959630 Eh
Kinetic Energy 38.86413000 Eh
Virial Ratio 2.00080630
CCSD Energy -39.09525362 Eh
CCSD(T) Energy -39.10106207 Eh
T1 diagnostic 0.008375173

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment MDCI

NUC ELEC TOTAL
x 0.39028 -0.15307 0.23720
y 0.28205 -0.11063 0.17143
z -1.00589 0.39453 -0.61135
μ [Debye] 1.72282

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -38.8954663 Eh
Final Single Point Energy -39.10106207 Eh
Nuclear Repulsion 6.0456126 Eh
CCSD Energy -39.09525362 Eh
CCSD(T) Energy -39.10106207 Eh

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