GENERAL INFO

Title: benchmark_2011-DSD-PBEP86_def2-TZVP_irc_point_104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/325765
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 1.523014
C1 H2 1.093515
C1 H19 1.095096
C1 C3 1.555555
C3 C5 1.514043
C3 H16 1.094148
C3 H4 1.091451
C5 H21 1.091410
C5 C6 1.372266
C6 H15 1.089649
C6 C7 1.492550
C7 C10 1.567683
C7 H9 1.093521
C7 H8 1.095182
C10 C13 1.548109
C10 H11 1.096461
C10 H12 1.093256
C13 H17 1.094648
C13 H20 1.102964
C13 C14 1.486290
C14 H18 1.092929

Total SCF energy

Value Units
Total Energy -311.17872218 Eh
Nuclear Repulsion 384.81766884 Eh
Electronic Energy -695.99639102 Eh
One Electron Energy -1169.92156120 Eh
Two Electron Energy 473.92517018 Eh
Potential Energy -621.18926087 Eh
Kinetic Energy 310.01053869 Eh
Virial Ratio 2.00376821
MP2 Energy -311.86304871 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.56309 -0.80959 -0.24651
y 1.85665 -1.61122 0.24542
z 0.18135 -0.36139 -0.18004
μ [Debye] 0.99556

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -311.17872218 Eh
Final Single Point Energy -311.86304871
Nuclear Repulsion 384.81766884 Eh
MP2 Energy -311.86304871 Eh

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