GENERAL INFO

Title: CH_revDSD-PBEP86-D4_2021_def2-TZVP__sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/469843
Program: Orca 6.0.0 - RELEASE
Author: Mulks, Florian
Formula: CH
Calculation type: Single point
Method: DFT ( revDSD-PBEP86-D4/2021 )

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 1.120530

Total SCF energy

Value Units
Total Energy -38.35670355961527 Eh
Nuclear Repulsion 2.83353768887919 Eh
Electronic Energy -41.19024270090627 Eh
One Electron Energy -56.62396644014498 Eh
Two Electron Energy 15.43372373923871 Eh
Potential Energy -76.63844035733250 Eh
Kinetic Energy 38.28173679771723 Eh
Virial Ratio 2.00195829051054
MP2 Energy -38.42368982 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -0.969860873 0.348094025 -0.621766849
y 0.000000000 -0.000000001 -0.000000001
z 0.000000000 0.000000002 0.000000002
μ [Debye] 1.580405732

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -38.35670356 Eh
Dispersion correction -0.00011379 Eh
Final Single Point Energy -38.4238036 Eh
Nuclear Repulsion 2.83353769 Eh
<S^2> 0.757 (expected value: 0.75)
MP2 Energy -38.42368982 Eh

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