GENERAL INFO

Title: CH2_BP86_def2-QZVP_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471333
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian
Formula: CH2
Calculation type: Single point
Method: DFT ( BP86 )

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 1.075518

Total SCF energy

Value Units
Total Energy -39.16831343 Eh
Nuclear Repulsion 6.17176838 Eh
Electronic Energy -45.34008181 Eh
One Electron Energy -63.98737410 Eh
Two Electron Energy 18.64729229 Eh
Potential Energy -78.17683346 Eh
Kinetic Energy 39.00852003 Eh
Virial Ratio 2.00409637

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.23904 -0.15378 0.08526
y 0.17261 -0.11102 0.06158
z -0.61557 0.39595 -0.21962
μ [Debye] 0.61893

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -39.16831343 Eh
Final Single Point Energy -39.16831343 Eh
Nuclear Repulsion 6.17176838 Eh
<S^2> 2.006 (expected value: 2)

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