GENERAL INFO

Title: benchmark_2011-DSD-PBEP86-D3BJ_cc-pVTZ_irc_point_72
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/324359
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 1.481720
C1 H2 1.096249
C1 H19 1.094655
C1 C3 1.585599
C3 H4 1.093868
C3 H16 1.094724
C3 C5 1.523426
C5 H21 1.090965
C5 C6 1.348094
C6 C7 1.494209
C6 H15 1.092308
C7 C10 1.562913
C7 H8 1.094884
C7 H9 1.095345
C10 C13 1.580125
C10 H12 1.093650
C10 H11 1.096004
C13 H17 1.092417
C13 H20 1.109991
C13 C14 1.455105
C14 H18 1.094812

Total SCF energy

Value Units
Total Energy -311.12274533 Eh
Nuclear Repulsion 380.10891249 Eh
Electronic Energy -691.23165782 Eh
One Electron Energy -1160.60960067 Eh
Two Electron Energy 469.37794285 Eh
Potential Energy -620.84686239 Eh
Kinetic Energy 309.72411706 Eh
Virial Ratio 2.00451572
Dispersion correction -0.011865136 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.45289 -0.95578 -0.50289
y 1.96144 -0.79905 1.16240
z 0.14777 -0.28385 -0.13609
μ [Debye] 3.23776

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -311.12274533 Eh
Final Single Point Energy -311.82407946
Nuclear Repulsion 380.10891249 Eh
Dispersion correction -0.011865136 Eh

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