GENERAL INFO

Title: benchmark_2013-DSD-PBEP86-D3BJ_cc-pVTZ_irc_point_76
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/326992
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 1.489145
C1 H2 1.095831
C1 H19 1.095255
C1 C3 1.575597
C3 H4 1.093682
C3 H16 1.094822
C3 C5 1.522337
C5 H21 1.091187
C5 C6 1.351000
C6 C7 1.493560
C6 H15 1.091705
C7 C10 1.563078
C7 H8 1.094948
C7 H9 1.095203
C10 H12 1.093717
C10 H11 1.096177
C10 C13 1.576938
C13 H17 1.092723
C13 H20 1.109094
C13 C14 1.457803
C14 H18 1.094760

Total SCF energy

Value Units
Total Energy -311.14402255 Eh
Nuclear Repulsion 380.49775986 Eh
Electronic Energy -691.64178241 Eh
One Electron Energy -1161.38535933 Eh
Two Electron Energy 469.74357692 Eh
Potential Energy -620.86875195 Eh
Kinetic Energy 309.72472940 Eh
Virial Ratio 2.00458243
Dispersion correction -0.014210418 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.48161 -0.93178 -0.45017
y 1.94384 -0.90875 1.03509
z 0.14602 -0.28108 -0.13506
μ [Debye] 2.88951

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -311.14402255 Eh
Final Single Point Energy -311.82910254
Nuclear Repulsion 380.49775986 Eh
Dispersion correction -0.014210418 Eh

Report data Creative Commons License
This HTML file Creative Commons License