GENERAL INFO

Title: benchmark_2013-DSD-PBEP86-D3BJ_cc-pVTZ_irc_point_53
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/325930
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 1.419349
C1 H2 1.092907
C1 H19 1.089548
C1 C3 1.751140
C3 H4 1.092359
C3 H16 1.090987
C3 C5 1.492153
C5 H21 1.089233
C5 C6 1.343235
C6 C7 1.501690
C6 H15 1.094594
C7 C10 1.563931
C7 H8 1.095180
C7 H9 1.093776
C10 C13 1.569678
C10 H12 1.093252
C10 H11 1.095715
C13 H17 1.092528
C13 H20 1.113298
C13 C14 1.464414
C14 H18 1.093771

Total SCF energy

Value Units
Total Energy -311.12716825 Eh
Nuclear Repulsion 379.08239171 Eh
Electronic Energy -690.20955996 Eh
One Electron Energy -1158.59668128 Eh
Two Electron Energy 468.38712132 Eh
Potential Energy -620.85954753 Eh
Kinetic Energy 309.73237928 Eh
Virial Ratio 2.00450321
Dispersion correction -0.014147348 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.24005 -1.11403 -0.87399
y 1.88234 -0.66211 1.22023
z 0.28364 -0.42501 -0.14137
μ [Debye] 3.83197

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -311.12716825 Eh
Final Single Point Energy -311.81398637
Nuclear Repulsion 379.08239171 Eh
Dispersion correction -0.014147348 Eh

Report data Creative Commons License
This HTML file Creative Commons License