GENERAL INFO

Title: benchmark_2013-DSD-PBEP86-D3BJ_cc-pVTZ_irc_point_42
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/326467
Program: Orca 5.0.3 - RELEASE
Author: Ahmed, Yusef
Formula: C8H13
Calculation type: Single point
Method: DFT ( DSD-PBEP86/2013 )

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 1.419566
C1 H2 1.092787
C1 H19 1.089233
C1 C3 1.754079
C3 H4 1.092174
C3 H16 1.090417
C3 C5 1.485262
C5 H21 1.089922
C5 C6 1.352425
C6 C7 1.505833
C6 H15 1.094637
C7 C10 1.584122
C7 H8 1.095465
C7 H9 1.093052
C10 C13 1.554733
C10 H12 1.093043
C10 H11 1.095376
C13 H17 1.096422
C13 H20 1.107535
C13 C14 1.467986
C14 H18 1.093443

Total SCF energy

Value Units
Total Energy -311.11384409 Eh
Nuclear Repulsion 379.70033381 Eh
Electronic Energy -690.81417790 Eh
One Electron Energy -1159.79443901 Eh
Two Electron Energy 468.98026111 Eh
Potential Energy -620.84004214 Eh
Kinetic Energy 309.72619805 Eh
Virial Ratio 2.00448023
Dispersion correction -0.014258974 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.14222 -1.06144 -0.91922
y 1.44662 -0.37520 1.07142
z 0.41460 -0.52689 -0.11229
μ [Debye] 3.59959

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -311.11384409 Eh
Final Single Point Energy -311.80319777
Nuclear Repulsion 379.70033381 Eh
Dispersion correction -0.014258974 Eh

Report data Creative Commons License
This HTML file Creative Commons License