GENERAL INFO

Title: benchmark_B3LYP_cc-pVTZ_irc_point_123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/324434
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 1.549223
C1 H2 1.093152
C1 H19 1.093078
C1 C3 1.552820
C3 C5 1.515229
C3 H16 1.093433
C3 H4 1.090365
C5 H21 1.090616
C5 C6 1.384068
C6 C7 1.499370
C6 H15 1.089046
C7 C10 1.567388
C7 H8 1.095345
C7 H9 1.092953
C10 C13 1.540495
C10 H11 1.095742
C10 H12 1.093039
C13 H17 1.095347
C13 H20 1.098681
C13 C14 1.506264
C14 H18 1.093382

Total SCF energy

Value Units
Total Energy -312.25284548 Eh
Nuclear Repulsion 387.51972149 Eh
Electronic Energy -699.77256697 Eh
One Electron Energy -1175.82463720 Eh
Two Electron Energy 476.05207023 Eh
Potential Energy -622.27271432 Eh
Kinetic Energy 310.01986884 Eh
Virial Ratio 2.00720269

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.55460 -0.69797 -0.14337
y 1.83397 -1.92829 -0.09431
z 0.23233 -0.39868 -0.16635
μ [Debye] 0.60749

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.25284548 Eh
Final Single Point Energy -312.25284548
Nuclear Repulsion 387.51972149 Eh

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