GENERAL INFO

Title: PBE-QIDH-NL_ad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495267
Program: Orca 5.0.3 - RELEASE
Author: Maiz Pastor, Pablo
Formula: C10H15
Calculation type: Single point
Method: RKS

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 C10 1.556444
C1 H14 1.099244
C1 C2 1.537656
C1 C13 1.537668
C2 H5 1.098788
C2 H4 1.098831
C2 C3 1.537607
C3 C6 1.556426
C3 H16 1.099238
C3 C15 1.537698
C6 C7 1.499899
C6 H9 1.097892
C6 H8 1.097889
C7 C10 1.499942
C7 C21 1.499903
C10 H11 1.097889
C10 H12 1.097882
C13 C17 1.537734
C13 H22 1.098778
C13 H23 1.098840
C15 H19 1.098794
C15 H18 1.098838
C15 C17 1.537591
C17 H20 1.099246
C17 C21 1.556412
C21 H25 1.097922
C21 H24 1.097886

Total SCF energy

Value Units
Total Energy -388.99875461 Eh
Nuclear Repulsion 583.75058672 Eh
Electronic Energy -972.74934133 Eh
One Electron Energy -1682.85126955 Eh
Two Electron Energy 710.10192822 Eh
Potential Energy -776.17733499 Eh
Kinetic Energy 387.17858038 Eh
Virial Ratio 2.00470112
MP2 Energy -389.65393044 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.47469 -1.25077 0.22392
y -0.27866 0.23635 -0.04231
z -1.39138 1.17993 -0.21144
μ [Debye] 0.79016

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -388.99875461 Eh
Final Single Point Energy -389.65393044 Eh
Nuclear Repulsion 583.75058672 Eh
<S^2> 0.758 (expected value: 0.75)
MP2 Energy -389.65393044 Eh

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