GENERAL INFO

Title: CH2_B2PLYP_def2-QZVP__opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/469431
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian
Formula: CH2
Calculation type: Geometry optimization
Method: DFT ( PBEh-3c )

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 1.075609
C1 H3 1.075519

Total SCF energy

Value Units
Total Energy -39.06289744 Eh
Nuclear Repulsion 6.17793459 Eh
Electronic Energy -45.24083203 Eh
One Electron Energy -63.97950815 Eh
Two Electron Energy 18.73867612 Eh
Potential Energy -77.86888336 Eh
Kinetic Energy 38.80598592 Eh
Virial Ratio 2.00662041

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.23904 -0.14421 0.09483
y 0.17261 -0.10407 0.06854
z -0.61557 0.37123 -0.24434
μ [Debye] 0.68858

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -39.06289744 Eh
Dispersion correction -0.00028298 Eh
Final Single Point Energy -39.06302404 Eh
Nuclear Repulsion 6.17793459 Eh
<S^2> 2.007 (expected value: 2)

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