GENERAL INFO

Title: benchmark_2011-DSD-PBEP86-D3BJ_cc-pVTZ_irc_point_91
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/326721
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 1.507708
C1 H2 1.094150
C1 H19 1.096072
C1 C3 1.560287
C3 C5 1.516980
C3 H16 1.094630
C3 H4 1.092603
C5 H21 1.091641
C5 C6 1.362050
C6 C7 1.492606
C6 H15 1.090165
C7 C10 1.564995
C7 H8 1.095157
C7 H9 1.094277
C10 H12 1.093601
C10 H11 1.096599
C10 C13 1.560775
C13 H17 1.093862
C13 H20 1.106210
C13 C14 1.471036
C14 H18 1.093781

Total SCF energy

Value Units
Total Energy -311.13700642 Eh
Nuclear Repulsion 382.50927024 Eh
Electronic Energy -693.64627665 Eh
One Electron Energy -1165.33759752 Eh
Two Electron Energy 471.69132086 Eh
Potential Energy -620.86297254 Eh
Kinetic Energy 309.72596612 Eh
Virial Ratio 2.00455577
Dispersion correction -0.011986317 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.54736 -0.85187 -0.30451
y 1.88215 -1.33476 0.54739
z 0.15866 -0.29230 -0.13364
μ [Debye] 1.62799

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -311.13700642 Eh
Final Single Point Energy -311.84097541
Nuclear Repulsion 382.50927024 Eh
Dispersion correction -0.011986317 Eh

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