GENERAL INFO

Title: benchmark_B3LYP_cc-pVTZ_irc_point_55
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/324267
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 1.423767
C1 H2 1.093259
C1 H19 1.089960
C1 C3 1.736092
C3 H4 1.092702
C3 H16 1.091352
C3 C5 1.496161
C5 H21 1.089331
C5 C6 1.341658
C6 C7 1.500891
C6 H15 1.094545
C7 C10 1.562449
C7 H8 1.095136
C7 H9 1.093989
C10 C13 1.573021
C10 H12 1.093274
C10 H11 1.095737
C13 H17 1.092274
C13 H20 1.113585
C13 C14 1.462200
C14 H18 1.094023

Total SCF energy

Value Units
Total Energy -312.21465976 Eh
Nuclear Repulsion 379.04578622 Eh
Electronic Energy -691.26044598 Eh
One Electron Energy -1159.15879265 Eh
Two Electron Energy 467.89834667 Eh
Potential Energy -622.19874472 Eh
Kinetic Energy 309.98408495 Eh
Virial Ratio 2.00719577

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.26227 -1.06581 -0.80354
y 1.91993 -0.67587 1.24405
z 0.25495 -0.38648 -0.13153
μ [Debye] 3.77921

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.21465976 Eh
Final Single Point Energy -312.21465976
Nuclear Repulsion 379.04578622 Eh

Report data Creative Commons License
This HTML file Creative Commons License