GENERAL INFO

Title: benchmark_B3LYP-D3BJ_def2-TZVP_irc_point_96
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/327393
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 1.513181
C1 H2 1.093824
C1 H19 1.095856
C1 C3 1.557963
C3 C5 1.515468
C3 H16 1.094471
C3 H4 1.092166
C5 H21 1.091628
C5 C6 1.365904
C6 C7 1.492522
C6 H15 1.089892
C7 C10 1.566020
C7 H8 1.095183
C7 H9 1.093957
C10 H12 1.093473
C10 H11 1.096608
C10 C13 1.555492
C13 H17 1.094192
C13 H20 1.105073
C13 C14 1.476435
C14 H18 1.093321

Total SCF energy

Value Units
Total Energy -312.24648463 Eh
Nuclear Repulsion 383.34782729 Eh
Electronic Energy -695.59431192 Eh
One Electron Energy -1167.67064032 Eh
Two Electron Energy 472.07632840 Eh
Potential Energy -622.78434709 Eh
Kinetic Energy 310.53786246 Eh
Virial Ratio 2.00550214
Dispersion correction -0.036637167 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.55763 -0.80340 -0.24577
y 1.86855 -1.44878 0.41976
z 0.16693 -0.29786 -0.13093
μ [Debye] 1.28038

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.24648463 Eh
Final Single Point Energy -312.28312179
Nuclear Repulsion 383.34782729 Eh
Dispersion correction -0.036637167 Eh

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