GENERAL INFO

Title: benchmark_B3LYP-D3BJ_cc-pVTZ_irc_point_59
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/327434
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 1.437205
C1 H2 1.094420
C1 H19 1.091150
C1 C3 1.692789
C3 H4 1.093526
C3 H16 1.092392
C3 C5 1.507261
C5 H21 1.089691
C5 C6 1.339598
C6 C7 1.499411
C6 H15 1.094344
C7 C10 1.561358
C7 H8 1.095036
C7 H9 1.094549
C10 C13 1.578874
C10 H12 1.093331
C10 H11 1.095734
C13 H17 1.091843
C13 H20 1.113632
C13 C14 1.457347
C14 H18 1.094553

Total SCF energy

Value Units
Total Energy -312.21693802 Eh
Nuclear Repulsion 379.13942952 Eh
Electronic Energy -691.35636754 Eh
One Electron Energy -1159.33969046 Eh
Two Electron Energy 467.98332293 Eh
Potential Energy -622.19098510 Eh
Kinetic Energy 309.97404708 Eh
Virial Ratio 2.00723574
Dispersion correction -0.036487144 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.30891 -1.04187 -0.73296
y 1.96659 -0.65605 1.31054
z 0.20792 -0.33780 -0.12988
μ [Debye] 3.83097

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.21693802 Eh
Final Single Point Energy -312.25342516
Nuclear Repulsion 379.13942952 Eh
Dispersion correction -0.036487144 Eh

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