GENERAL INFO

Title: benchmark_2011-DSD-PBEP86-D3BJ_cc-pVTZ_irc_point_43
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/326895
Program: Orca 5.0.3 - RELEASE
Author: Ahmed, Yusef
Formula: C8H13
Calculation type: Single point
Method: DFT ( DSD-PBEP86 )

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 1.418118
C1 H2 1.092741
C1 H19 1.089169
C1 C3 1.757166
C3 H4 1.092130
C3 H16 1.090398
C3 C5 1.485082
C5 H21 1.089781
C5 C6 1.351511
C6 C7 1.505658
C6 H15 1.094650
C7 C10 1.581899
C7 H8 1.095441
C7 H9 1.093100
C10 C13 1.555873
C10 H12 1.093088
C10 H11 1.095414
C13 H17 1.095789
C13 H20 1.108675
C13 C14 1.468966
C14 H18 1.093519

Total SCF energy

Value Units
Total Energy -311.09680555 Eh
Nuclear Repulsion 379.62611325 Eh
Electronic Energy -690.72291881 Eh
One Electron Energy -1159.64228329 Eh
Two Electron Energy 468.91936449 Eh
Potential Energy -620.82277542 Eh
Kinetic Energy 309.72596986 Eh
Virial Ratio 2.00442596
Dispersion correction -0.011923297 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.14952 -1.07279 -0.92327
y 1.49943 -0.41591 1.08352
z 0.40836 -0.52511 -0.11675
μ [Debye] 3.63048

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -311.09680555 Eh
Final Single Point Energy -311.80267484
Nuclear Repulsion 379.62611325 Eh
Dispersion correction -0.011923297 Eh

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