GENERAL INFO

Title: CH_CCSD(T)_aug-cc-pV5Z__sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/469792
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian
Formula: CH
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 0

Bond distances

Atom1 Atom2 Distance
C1 H2 1.120554

Total SCF energy

Value Units
Total Energy -38.28437681 Eh
Nuclear Repulsion 2.83347642 Eh
Electronic Energy -41.11785323 Eh
One Electron Energy -56.60805345 Eh
Two Electron Energy 15.49020022 Eh
Potential Energy -76.54837888 Eh
Kinetic Energy 38.26400208 Eh
Virial Ratio 2.00053248
CCSD Energy -38.44994902 Eh
T1 diagnostic 0.010280540

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment MDCI

NUC ELEC TOTAL
x -0.21789 0.09136 -0.12653
y 0.37883 -0.15884 0.21999
z -0.86584 0.36304 -0.50280
μ [Debye] 1.43159

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -38.28437681 Eh
Final Single Point Energy -38.45421115 Eh
Nuclear Repulsion 2.83347642 Eh
<S^2> 0.76 (expected value: 0.75)
CCSD Energy -38.44994902 Eh

Report data Creative Commons License
This HTML file Creative Commons License