GENERAL INFO

Title: PBE-QIDH-NL_ad_me
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495269
Program: Orca 5.0.3 - RELEASE
Author: Maiz Pastor, Pablo
Formula: C11H18
Calculation type: Single point
Method: RKS

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 H27 1.096789
C1 H28 1.096782
C1 H26 1.096803
C1 C2 1.525770
C2 C11 1.540193
C2 C14 1.540157
C2 C3 1.540135
C3 H6 1.099877
C3 C4 1.535597
C3 H5 1.099875
C4 H16 1.098824
C4 C15 1.536138
C4 C7 1.536183
C7 H10 1.098866
C7 H9 1.098794
C7 C8 1.536160
C8 H29 1.098836
C8 C11 1.535634
C8 C21 1.536172
C11 H12 1.099881
C11 H13 1.099880
C14 H22 1.099862
C14 C17 1.535596
C14 H23 1.099873
C15 H18 1.098851
C15 H19 1.098799
C15 C17 1.536187
C17 H20 1.098825
C17 C21 1.536202
C21 H24 1.098887
C21 H25 1.098793

Total SCF energy

Value Units
Total Energy -428.85942959 Eh
Nuclear Repulsion 700.27877006 Eh
Electronic Energy -1129.13819964 Eh
One Electron Energy -1968.51953168 Eh
Two Electron Energy 839.38133204 Eh
Potential Energy -855.66178714 Eh
Kinetic Energy 426.80235756 Eh
Virial Ratio 2.00481973
MP2 Energy -429.59869634 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.23390 1.26638 0.03248
y 1.75219 -1.79788 -0.04569
z 0.71522 -0.73387 -0.01865
μ [Debye] 0.15016

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -428.85942959 Eh
Final Single Point Energy -429.59869634 Eh
Nuclear Repulsion 700.27877006 Eh
MP2 Energy -429.59869634 Eh

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