GENERAL INFO

Title: benchmark_B3LYP-D3BJ_def2-TZVP_irc_point_60
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/325493
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 1.441277
C1 H2 1.094763
C1 H19 1.091492
C1 C3 1.680717
C3 H4 1.093688
C3 H16 1.092690
C3 C5 1.510232
C5 H21 1.089802
C5 C6 1.339567
C6 C7 1.498954
C6 H15 1.094244
C7 C10 1.561379
C7 H8 1.095004
C7 H9 1.094701
C10 C13 1.579949
C10 H12 1.093349
C10 H11 1.095730
C13 H17 1.091759
C13 H20 1.113512
C13 C14 1.456199
C14 H18 1.094634

Total SCF energy

Value Units
Total Energy -312.22073895 Eh
Nuclear Repulsion 379.19106155 Eh
Electronic Energy -691.41180050 Eh
One Electron Energy -1159.47281040 Eh
Two Electron Energy 468.06100990 Eh
Potential Energy -622.74102460 Eh
Kinetic Energy 310.52028564 Eh
Virial Ratio 2.00547614
Dispersion correction -0.036484027 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.32115 -1.03035 -0.70920
y 1.97318 -0.65025 1.32293
z 0.19851 -0.32777 -0.12926
μ [Debye] 3.82945

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.22073895 Eh
Final Single Point Energy -312.25722298
Nuclear Repulsion 379.19106155 Eh
Dispersion correction -0.036484027 Eh

Report data Creative Commons License
This HTML file Creative Commons License