GENERAL INFO

Title: geometry_mp2_ch2_CCSD(T)_def2-TZVP__sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/469937
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 3
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 H2 1.080331
C1 H3 1.080355

Total SCF energy

Value Units
Total Energy -38.94021058 Eh
Nuclear Repulsion 6.14428367 Eh
Electronic Energy -45.08449425 Eh
One Electron Energy -63.89282240 Eh
Two Electron Energy 18.80832815 Eh
Potential Energy -77.84387947 Eh
Kinetic Energy 38.90366890 Eh
Virial Ratio 2.00093929
CCSD Energy -39.11253819 Eh
T1 diagnostic 0.010226611

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment MDCI

NUC ELEC TOTAL
x 0.23912 -0.15633 0.08280
y 0.17275 -0.11294 0.05981
z -0.61606 0.40276 -0.21330
μ [Debye] 0.60112

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -38.94021058 Eh
Final Single Point Energy -39.11670239 Eh
Nuclear Repulsion 6.14428367 Eh
<S^2> 2.016 (expected value: 2)
CCSD Energy -39.11253819 Eh

Report data Creative Commons License
This HTML file Creative Commons License