GENERAL INFO

Title: benchmark_B3LYP-D3BJ_cc-pVTZ_irc_point_115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/326094
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 1.540841
C1 H2 1.093255
C1 H19 1.093650
C1 C3 1.553796
C3 C5 1.515379
C3 H16 1.093645
C3 H4 1.090597
C5 H21 1.090845
C5 C6 1.381537
C6 H15 1.089435
C6 C7 1.494341
C7 C10 1.568684
C7 H9 1.093145
C7 H8 1.095185
C10 C13 1.541273
C10 H11 1.096052
C10 H12 1.093121
C13 H17 1.095177
C13 H20 1.099789
C13 C14 1.501196
C14 H18 1.093321

Total SCF energy

Value Units
Total Energy -312.25234076 Eh
Nuclear Repulsion 386.92525414 Eh
Electronic Energy -699.17759490 Eh
One Electron Energy -1174.65757691 Eh
Two Electron Energy 475.47998201 Eh
Potential Energy -622.26972467 Eh
Kinetic Energy 310.01738391 Eh
Virial Ratio 2.00720913
Dispersion correction -0.035038850 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.55495 -0.66700 -0.11206
y 1.84815 -1.88194 -0.03379
z 0.20473 -0.36980 -0.16508
μ [Debye] 0.51435

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.25234076 Eh
Final Single Point Energy -312.28737961
Nuclear Repulsion 386.92525414 Eh
Dispersion correction -0.035038850 Eh

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