GENERAL INFO

Title: benchmark_B3LYP-D3BJ_def2-TZVP_irc_point_124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/324927
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 1.549620
C1 H2 1.093147
C1 H19 1.093036
C1 C3 1.552759
C3 C5 1.515124
C3 H16 1.093413
C3 H4 1.090350
C5 H21 1.090590
C5 C6 1.384158
C6 C7 1.499755
C6 H15 1.089021
C7 C10 1.567526
C7 H8 1.095355
C7 H9 1.092920
C10 C13 1.540485
C10 H11 1.095700
C10 H12 1.093021
C13 H17 1.095342
C13 H20 1.098627
C13 C14 1.506506
C14 H18 1.093383

Total SCF energy

Value Units
Total Energy -312.25600249 Eh
Nuclear Repulsion 387.54035739 Eh
Electronic Energy -699.79635987 Eh
One Electron Energy -1175.90727673 Eh
Two Electron Energy 476.11091686 Eh
Potential Energy -622.82925694 Eh
Kinetic Energy 310.57325445 Eh
Virial Ratio 2.00541820
Dispersion correction -0.034830463 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.55616 -0.70287 -0.14671
y 1.83094 -1.92712 -0.09618
z 0.23448 -0.40123 -0.16675
μ [Debye] 0.61519

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.25600249 Eh
Final Single Point Energy -312.29083295
Nuclear Repulsion 387.54035739 Eh
Dispersion correction -0.034830463 Eh

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