GENERAL INFO

Title: benchmark_B3LYP-D3BJ_def2-TZVP_irc_point_109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/327075
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 1.530365
C1 H2 1.093387
C1 H19 1.094461
C1 C3 1.554621
C3 C5 1.514109
C3 H16 1.093914
C3 H4 1.091032
C5 H21 1.091176
C5 C6 1.376417
C6 H15 1.089560
C6 C7 1.492864
C7 C10 1.568488
C7 H9 1.093313
C7 H8 1.095169
C10 C13 1.544403
C10 H11 1.096291
C10 H12 1.093156
C13 H17 1.094902
C13 H20 1.101527
C13 C14 1.493104
C14 H18 1.092978

Total SCF energy

Value Units
Total Energy -312.25383286 Eh
Nuclear Repulsion 385.79197407 Eh
Electronic Energy -698.04580693 Eh
One Electron Energy -1172.47544367 Eh
Two Electron Energy 474.42963674 Eh
Potential Energy -622.81142846 Eh
Kinetic Energy 310.55759560 Eh
Virial Ratio 2.00546191
Dispersion correction -0.035302670 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.56102 -0.70689 -0.14587
y 1.85290 -1.76300 0.08991
z 0.19100 -0.34366 -0.15265
μ [Debye] 0.58331

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.25383286 Eh
Final Single Point Energy -312.28913553
Nuclear Repulsion 385.79197407 Eh
Dispersion correction -0.035302670 Eh

Report data Creative Commons License
This HTML file Creative Commons License