GENERAL INFO

Title: benchmark_2011-DSD-PBEP86-D3BJ_cc-pVTZ_irc_point_38
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/325473
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 1.427400
C1 H2 1.093044
C1 H19 1.089580
C1 C3 1.739258
C3 H4 1.092399
C3 H16 1.090630
C3 C5 1.487336
C5 H21 1.090603
C5 C6 1.356230
C6 C7 1.506182
C6 H15 1.094596
C7 C10 1.592583
C7 H8 1.095545
C7 H9 1.092868
C10 C13 1.550532
C10 H12 1.092758
C10 H11 1.095247
C13 H17 1.098708
C13 H20 1.107048
C13 C14 1.461200
C14 H18 1.093543

Total SCF energy

Value Units
Total Energy -311.08769878 Eh
Nuclear Repulsion 380.02560564 Eh
Electronic Energy -691.11330441 Eh
One Electron Energy -1160.40170238 Eh
Two Electron Energy 469.28839797 Eh
Potential Energy -620.80666030 Eh
Kinetic Energy 309.71896152 Eh
Virial Ratio 2.00441929
Dispersion correction -0.011968127 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.11512 -0.99581 -0.88069
y 1.22673 -0.21588 1.01085
z 0.42395 -0.51333 -0.08938
μ [Debye] 3.41533

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -311.08769878 Eh
Final Single Point Energy -311.79525062
Nuclear Repulsion 380.02560564 Eh
Dispersion correction -0.011968127 Eh

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