GENERAL INFO

Title: benchmark_2011-DSD-PBEP86-D3BJ_cc-pVTZ_irc_point_73
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/324443
Program: Orca 5.0.3 - RELEASE
Author: Ahmed, Yusef
Formula: C8H13
Calculation type: Single point
Method: DFT ( DSD-PBEP86 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 C14 1.483769
C1 H2 1.096163
C1 H19 1.094820
C1 C3 1.582563
C3 H4 1.093826
C3 H16 1.094761
C3 C5 1.523213
C5 H21 1.091026
C5 C6 1.348833
C6 C7 1.494020
C6 H15 1.092150
C7 C10 1.562953
C7 H8 1.094898
C7 H9 1.095319
C10 C13 1.579425
C10 H12 1.093672
C10 H11 1.096048
C13 H17 1.092493
C13 H20 1.109747
C13 C14 1.455728
C14 H18 1.094807

Total SCF energy

Value Units
Total Energy -311.12340189 Eh
Nuclear Repulsion 380.20069652 Eh
Electronic Energy -691.32409841 Eh
One Electron Energy -1160.79025829 Eh
Two Electron Energy 469.46615988 Eh
Potential Energy -620.84759202 Eh
Kinetic Energy 309.72419013 Eh
Virial Ratio 2.00451761
Dispersion correction -0.011871240 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.46068 -0.94936 -0.48868
y 1.95718 -0.82556 1.13162
z 0.14699 -0.28276 -0.13577
μ [Debye] 3.15204

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -311.12340189 Eh
Final Single Point Energy -311.82482315
Nuclear Repulsion 380.20069652 Eh
Dispersion correction -0.011871240 Eh

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