GENERAL INFO

Title: benchmark_2013-DSD-PBEP86-D3BJ_cc-pVTZ_irc_point_67
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/326473
Program: Orca 5.0.3 - RELEASE
Author: Ahmed, Yusef
Formula: C8H13
Calculation type: Single point
Method: DFT ( DSD-PBEP86/2013 )

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 1.468637
C1 H2 1.096326
C1 H19 1.093635
C1 C3 1.610113
C3 H4 1.094014
C3 H16 1.094309
C3 C5 1.522834
C5 H21 1.090582
C5 C6 1.344093
C6 C7 1.495573
C6 H15 1.093139
C7 C10 1.562521
C7 H8 1.094851
C7 H9 1.095347
C10 C13 1.582331
C10 H12 1.093521
C10 H11 1.095817
C13 H17 1.092030
C13 H20 1.111462
C13 C14 1.452982
C14 H18 1.094798

Total SCF energy

Value Units
Total Energy -311.13811803 Eh
Nuclear Repulsion 379.68820234 Eh
Electronic Energy -690.82632036 Eh
One Electron Energy -1159.79179445 Eh
Two Electron Energy 468.96547409 Eh
Potential Energy -620.86090222 Eh
Kinetic Energy 309.72278420 Eh
Virial Ratio 2.00456968
Dispersion correction -0.014147035 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.40603 -0.99512 -0.58909
y 1.97897 -0.68308 1.29590
z 0.15738 -0.29531 -0.13793
μ [Debye] 3.63521

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -311.13811803 Eh
Final Single Point Energy -311.82256356
Nuclear Repulsion 379.68820234 Eh
Dispersion correction -0.014147035 Eh

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