GENERAL INFO

Title: benchmark_B3LYP_cc-pVTZ_irc_point_84
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/326263
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 1.500001
C1 H2 1.094831
C1 H19 1.095973
C1 C3 1.565182
C3 C5 1.519462
C3 H16 1.094786
C3 H4 1.093165
C5 H21 1.091513
C5 C6 1.356796
C6 C7 1.492865
C6 H15 1.090747
C7 C10 1.563813
C7 H8 1.095080
C7 H9 1.094742
C10 H12 1.093720
C10 H11 1.096470
C10 C13 1.568588
C13 H17 1.093337
C13 H20 1.107593
C13 C14 1.464335
C14 H18 1.094370

Total SCF energy

Value Units
Total Energy -312.23450430 Eh
Nuclear Repulsion 381.46619396 Eh
Electronic Energy -693.70069825 Eh
One Electron Energy -1163.92535693 Eh
Two Electron Energy 470.22465867 Eh
Potential Energy -622.21102426 Eh
Kinetic Energy 309.97651996 Eh
Virial Ratio 2.00728437

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.52363 -0.85338 -0.32975
y 1.90836 -1.16857 0.73979
z 0.14980 -0.27288 -0.12308
μ [Debye] 2.08238

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.2345043 Eh
Final Single Point Energy -312.2345043
Nuclear Repulsion 381.46619396 Eh

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