GENERAL INFO

Title: benchmark_2013-DSD-PBEP86-D3BJ_cc-pVTZ_irc_point_103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/327630
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 1.521673
C1 H2 1.093544
C1 H19 1.095212
C1 C3 1.555787
C3 C5 1.514129
C3 H16 1.094192
C3 H4 1.091538
C5 H21 1.091450
C5 C6 1.371454
C6 H15 1.089670
C6 C7 1.492526
C7 C10 1.567490
C7 H9 1.093569
C7 H8 1.095184
C10 H12 1.093279
C10 H11 1.096489
C10 C13 1.548943
C13 H17 1.094595
C13 H20 1.103242
C13 C14 1.484977
C14 H18 1.092952

Total SCF energy

Value Units
Total Energy -311.16536286 Eh
Nuclear Repulsion 384.62672897 Eh
Electronic Energy -695.79209183 Eh
One Electron Energy -1169.52130376 Eh
Two Electron Energy 473.72921193 Eh
Potential Energy -620.90244604 Eh
Kinetic Energy 309.73708318 Eh
Virial Ratio 2.00461126
Dispersion correction -0.014091303 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.56306 -0.76962 -0.20656
y 1.85757 -1.65005 0.20752
z 0.17950 -0.32514 -0.14564
μ [Debye] 0.83122

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -311.16536286 Eh
Final Single Point Energy -311.85381232
Nuclear Repulsion 384.62672897 Eh
Dispersion correction -0.014091303 Eh

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