GENERAL INFO

Title: benchmark_B3LYP-D3BJ_def2-TZVP_irc_point_18
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/327141
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 1.492242
C1 H2 1.094008
C1 H19 1.091024
C1 C3 1.651049
C3 H4 1.091610
C3 H16 1.094016
C3 C5 1.518727
C5 H21 1.092266
C5 C6 1.374332
C6 C7 1.505943
C6 H15 1.094435
C7 C10 1.621587
C7 H8 1.094519
C7 H9 1.091627
C10 C13 1.533941
C10 H12 1.091473
C10 H11 1.094841
C13 H17 1.299737
C13 H20 1.093928
C13 C14 1.390310
C14 H18 1.094273

Total SCF energy

Value Units
Total Energy -312.18452023 Eh
Nuclear Repulsion 382.37027704 Eh
Electronic Energy -694.55479727 Eh
One Electron Energy -1165.38421734 Eh
Two Electron Energy 470.82942007 Eh
Potential Energy -622.67598005 Eh
Kinetic Energy 310.49145981 Eh
Virial Ratio 2.00545284
Dispersion correction -0.037129861 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.00678 -0.10901 -0.11579
y 0.13710 0.04297 0.18006
z 0.05439 -0.07792 -0.02352
μ [Debye] 0.54742

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.18452023 Eh
Final Single Point Energy -312.22165009
Nuclear Repulsion 382.37027704 Eh
Dispersion correction -0.037129861 Eh

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