GENERAL INFO

Title: benchmark_B3LYP-D3BJ_def2-TZVP_irc_point_49
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/325403
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 1.415068
C1 H2 1.092611
C1 H19 1.089110
C1 C3 1.764824
C3 H4 1.092019
C3 H16 1.090552
C3 C5 1.487199
C5 H21 1.089241
C5 C6 1.346475
C6 C7 1.503578
C6 H15 1.094660
C7 C10 1.569350
C7 H8 1.095283
C7 H9 1.093449
C10 C13 1.563501
C10 H12 1.093215
C10 H11 1.095623
C13 H17 1.093137
C13 H20 1.112103
C13 C14 1.468353
C14 H18 1.093541

Total SCF energy

Value Units
Total Energy -312.21376523 Eh
Nuclear Repulsion 379.26048563 Eh
Electronic Energy -691.47425086 Eh
One Electron Energy -1159.61247363 Eh
Two Electron Energy 468.13822277 Eh
Potential Energy -622.74911863 Eh
Kinetic Energy 310.53535340 Eh
Virial Ratio 2.00540490
Dispersion correction -0.036652395 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.19927 -1.04800 -0.84873
y 1.76794 -0.62970 1.13824
z 0.34331 -0.46724 -0.12393
μ [Debye] 3.62265

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.21376523 Eh
Final Single Point Energy -312.25041763
Nuclear Repulsion 379.26048563 Eh
Dispersion correction -0.036652395 Eh

Report data Creative Commons License
This HTML file Creative Commons License