GENERAL INFO

Title: benchmark_2011-DSD-PBEP86-D3BJ_cc-pVTZ_irc_point_16
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/325596
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 1.498401
C1 H2 1.094085
C1 H19 1.091166
C1 C3 1.643362
C3 H4 1.091493
C3 H16 1.094288
C3 C5 1.521447
C5 H17 1.448276
C5 H21 1.092409
C5 C6 1.375140
C6 C7 1.506862
C6 H15 1.094321
C7 C10 1.623359
C7 H8 1.094384
C7 H9 1.091546
C10 C13 1.531581
C10 H12 1.091465
C10 H11 1.094770
C13 H17 1.337754
C13 H20 1.093579
C13 C14 1.384360
C14 H18 1.094093

Total SCF energy

Value Units
Total Energy -311.06981625 Eh
Nuclear Repulsion 382.56886149 Eh
Electronic Energy -693.63867773 Eh
One Electron Energy -1165.07280947 Eh
Two Electron Energy 471.43413174 Eh
Potential Energy -620.72933312 Eh
Kinetic Energy 309.65951687 Eh
Virial Ratio 2.00455436
Dispersion correction -0.011986697 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.00975 -0.05287 -0.06263
y 0.07656 0.02977 0.10633
z 0.00335 -0.01819 -0.01484
μ [Debye] 0.31592

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -311.06981625 Eh
Final Single Point Energy -311.78768221
Nuclear Repulsion 382.56886149 Eh
Dispersion correction -0.011986697 Eh

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