GENERAL INFO

Title: benchmark_B3LYP_cc-pVTZ_irc_point_99
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/325248
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 1.516656
C1 H2 1.093684
C1 H19 1.095624
C1 C3 1.556896
C3 C5 1.514757
C3 H16 1.094360
C3 H4 1.091899
C5 H21 1.091571
C5 C6 1.368256
C6 H15 1.089777
C6 C7 1.492500
C7 C10 1.566661
C7 H9 1.093781
C7 H8 1.095188
C10 H12 1.093393
C10 H11 1.096578
C10 C13 1.552545
C13 H17 1.094371
C13 H20 1.104326
C13 C14 1.479955
C14 H18 1.093082

Total SCF energy

Value Units
Total Energy -312.24533076 Eh
Nuclear Repulsion 383.88246377 Eh
Electronic Energy -696.12779453 Eh
One Electron Energy -1168.68289386 Eh
Two Electron Energy 472.55509934 Eh
Potential Energy -622.23630007 Eh
Kinetic Energy 309.99096932 Eh
Virial Ratio 2.00727235

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.56118 -0.78279 -0.22162
y 1.86270 -1.52436 0.33834
z 0.17228 -0.30633 -0.13405
μ [Debye] 1.08305

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.24533076 Eh
Final Single Point Energy -312.24533076
Nuclear Repulsion 383.88246377 Eh

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