GENERAL INFO

Title: benchmark_B3LYP-D3BJ_cc-pVTZ_irc_point_76
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/327280
Program: Orca 5.0.3 - RELEASE
Author: Ahmed, Yusef
Formula: C8H13
Calculation type: Single point
Method: DFT ( b3lyp )

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 1.489145
C1 H2 1.095831
C1 H19 1.095255
C1 C3 1.575597
C3 H4 1.093682
C3 H16 1.094822
C3 C5 1.522337
C5 H21 1.091187
C5 C6 1.351000
C6 C7 1.493560
C6 H15 1.091705
C7 C10 1.563078
C7 H8 1.094948
C7 H9 1.095203
C10 H12 1.093717
C10 H11 1.096177
C10 C13 1.576938
C13 H17 1.092723
C13 H20 1.109094
C13 C14 1.457803
C14 H18 1.094760

Total SCF energy

Value Units
Total Energy -312.22865193 Eh
Nuclear Repulsion 380.49775986 Eh
Electronic Energy -692.72641180 Eh
One Electron Energy -1162.01535683 Eh
Two Electron Energy 469.28894503 Eh
Potential Energy -622.20234571 Eh
Kinetic Energy 309.97369377 Eh
Virial Ratio 2.00727468
Dispersion correction -0.036599764 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.48161 -0.87685 -0.39523
y 1.94384 -0.98661 0.95723
z 0.14602 -0.26787 -0.12185
μ [Debye] 2.65049

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.22865193 Eh
Final Single Point Energy -312.2652517
Nuclear Repulsion 380.49775986 Eh
Dispersion correction -0.036599764 Eh

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