GENERAL INFO

Title: benchmark_2013-DSD-PBEP86-D3BJ_cc-pVTZ_irc_point_87
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/326096
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 1.503384
C1 H2 1.094507
C1 H19 1.096076
C1 C3 1.562786
C3 C5 1.518369
C3 H16 1.094731
C3 H4 1.092934
C5 H21 1.091587
C5 C6 1.359026
C6 C7 1.492728
C6 H15 1.090468
C7 C10 1.564270
C7 H8 1.095118
C7 H9 1.094543
C10 H12 1.093681
C10 H11 1.096544
C10 C13 1.565219
C13 H17 1.093568
C13 H20 1.107025
C13 C14 1.467093
C14 H18 1.094136

Total SCF energy

Value Units
Total Energy -311.15234231 Eh
Nuclear Repulsion 381.89273179 Eh
Electronic Energy -693.04507409 Eh
One Electron Energy -1164.13304138 Eh
Two Electron Energy 471.08796729 Eh
Potential Energy -620.87754622 Eh
Kinetic Energy 309.72520391 Eh
Virial Ratio 2.00460776
Dispersion correction -0.014307540 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.53515 -0.87470 -0.33954
y 1.89627 -1.22269 0.67358
z 0.15308 -0.28616 -0.13308
μ [Debye] 1.94694

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -311.15234231 Eh
Final Single Point Energy -311.83896714
Nuclear Repulsion 381.89273179 Eh
Dispersion correction -0.014307540 Eh

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