GENERAL INFO

Title: benchmark_2013-DSD-PBEP86-D3BJ_cc-pVTZ_irc_point_21
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/324137
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 1.482496
C1 H2 1.093874
C1 H19 1.090838
C1 C3 1.662969
C3 H4 1.091854
C3 H16 1.093451
C3 C5 1.513808
C5 H21 1.092237
C5 C6 1.372631
C6 C7 1.505478
C6 H15 1.094547
C7 C10 1.618462
C7 H8 1.094780
C7 H9 1.091803
C10 C13 1.536961
C10 H12 1.091525
C10 H11 1.094938
C13 H17 1.244577
C13 H20 1.094402
C13 C14 1.400758
C14 H18 1.094465

Total SCF energy

Value Units
Total Energy -311.08504241 Eh
Nuclear Repulsion 382.01747922 Eh
Electronic Energy -693.10252163 Eh
One Electron Energy -1164.07572241 Eh
Two Electron Energy 470.97320078 Eh
Potential Energy -620.74473714 Eh
Kinetic Energy 309.65969474 Eh
Virial Ratio 2.00460295
Dispersion correction -0.014440167 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.00435 -0.22263 -0.21828
y 0.25313 0.07288 0.32600
z 0.13638 -0.15640 -0.02002
μ [Debye] 0.99852

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -311.08504241 Eh
Final Single Point Energy -311.78547789
Nuclear Repulsion 382.01747922 Eh
Dispersion correction -0.014440167 Eh

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