GENERAL INFO

Title: benchmark_2013-DSD-PBEP86-D3BJ_cc-pVTZ_irc_point_37
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323894
Program: Orca 5.0.3 - RELEASE
Author: Ahmed, Yusef
Formula: C8H13
Calculation type: Single point
Method: DFT ( DSD-PBEP86/2013 )

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 1.430021
C1 H2 1.093096
C1 H19 1.089664
C1 C3 1.734964
C3 H4 1.092316
C3 H16 1.090697
C3 C5 1.488315
C5 H21 1.090752
C5 C6 1.357527
C6 C7 1.505981
C6 H15 1.094554
C7 C10 1.594664
C7 H8 1.095551
C7 H9 1.092804
C10 C13 1.549153
C10 H12 1.092733
C10 H11 1.095159
C13 H17 1.112166
C13 H20 1.103625
C13 C14 1.458115
C14 H18 1.093609

Total SCF energy

Value Units
Total Energy -311.10417419 Eh
Nuclear Repulsion 380.08559095 Eh
Electronic Energy -691.18976514 Eh
One Electron Energy -1160.52493498 Eh
Two Electron Energy 469.33516984 Eh
Potential Energy -620.81143127 Eh
Kinetic Energy 309.70725708 Eh
Virial Ratio 2.00451044
Dispersion correction -0.014313575 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.10635 -0.96472 -0.85836
y 1.15963 -0.17216 0.98747
z 0.42914 -0.51117 -0.08203
μ [Debye] 3.33220

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -311.10417419 Eh
Final Single Point Energy -311.79550382
Nuclear Repulsion 380.08559095 Eh
Dispersion correction -0.014313575 Eh

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