GENERAL INFO

Title: benchmark_B3LYP_cc-pVTZ_irc_point_105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/327102
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 1.524395
C1 H2 1.093488
C1 H19 1.094977
C1 C3 1.555340
C3 C5 1.513988
C3 H16 1.094103
C3 H4 1.091364
C5 H21 1.091368
C5 C6 1.373082
C6 H15 1.089628
C6 C7 1.492584
C7 C10 1.567868
C7 H9 1.093475
C7 H8 1.095179
C10 C13 1.547304
C10 H11 1.096431
C10 H12 1.093232
C13 H17 1.094700
C13 H20 1.102684
C13 C14 1.487622
C14 H18 1.092917

Total SCF energy

Value Units
Total Energy -312.24887656 Eh
Nuclear Repulsion 385.01024815 Eh
Electronic Energy -697.25912471 Eh
One Electron Energy -1170.89983593 Eh
Two Electron Energy 473.64071122 Eh
Potential Energy -622.24888084 Eh
Kinetic Energy 310.00000429 Eh
Virial Ratio 2.00725443

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.56296 -0.73798 -0.17502
y 1.85581 -1.67117 0.18463
z 0.18322 -0.32721 -0.14399
μ [Debye] 0.74303

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.24887656 Eh
Final Single Point Energy -312.24887656
Nuclear Repulsion 385.01024815 Eh

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