GENERAL INFO

Title: benchmark_B3LYP_def2-TZVP_irc_point_94
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/326430
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 1.510961
C1 H2 1.093939
C1 H19 1.095968
C1 C3 1.558803
C3 C5 1.516032
C3 H16 1.094538
C3 H4 1.092342
C5 H21 1.091646
C5 C6 1.364353
C6 C7 1.492549
C6 H15 1.089988
C7 C10 1.565599
C7 H8 1.095175
C7 H9 1.094082
C10 H12 1.093527
C10 H11 1.096612
C10 C13 1.557557
C13 H17 1.094065
C13 H20 1.105544
C13 C14 1.474208
C14 H18 1.093502

Total SCF energy

Value Units
Total Energy -312.24508475 Eh
Nuclear Repulsion 383.00407830 Eh
Electronic Energy -695.24916305 Eh
One Electron Energy -1166.99393869 Eh
Two Electron Energy 471.74477563 Eh
Potential Energy -622.78078782 Eh
Kinetic Energy 310.53570307 Eh
Virial Ratio 2.00550462

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.55419 -0.81469 -0.26050
y 1.87342 -1.40012 0.47330
z 0.16350 -0.29246 -0.12896
μ [Debye] 1.41179

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.24508475 Eh
Final Single Point Energy -312.24508475
Nuclear Repulsion 383.0040783 Eh

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