GENERAL INFO

Title: benchmark_B3LYP_cc-pVTZ_irc_point_47
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/324601
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 1.414938
C1 H2 1.092603
C1 H19 1.089052
C1 C3 1.764997
C3 H4 1.091998
C3 H16 1.090445
C3 C5 1.485866
C5 H21 1.089351
C5 C6 1.348095
C6 C7 1.504450
C6 H15 1.094672
C7 C10 1.573180
C7 H8 1.095338
C7 H9 1.093319
C10 C13 1.560797
C10 H12 1.093191
C10 H11 1.095559
C13 H17 1.093664
C13 H20 1.111122
C13 C14 1.469623
C14 H18 1.093521

Total SCF energy

Value Units
Total Energy -312.20883588 Eh
Nuclear Repulsion 379.37208242 Eh
Electronic Energy -691.58091830 Eh
One Electron Energy -1159.79962202 Eh
Two Electron Energy 468.21870371 Eh
Potential Energy -622.19751185 Eh
Kinetic Energy 309.98867597 Eh
Virial Ratio 2.00716207

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.18134 -1.03631 -0.85498
y 1.68953 -0.58959 1.09994
z 0.36962 -0.48769 -0.11807
μ [Debye] 3.55378

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.20883588 Eh
Final Single Point Energy -312.20883588
Nuclear Repulsion 379.37208242 Eh

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