GENERAL INFO

Title: benchmark_B3LYP_cc-pVTZ_irc_point_77
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/325082
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 1.490731
C1 H2 1.095706
C1 H19 1.095381
C1 C3 1.573795
C3 H4 1.093628
C3 H16 1.094829
C3 C5 1.522001
C5 H21 1.091236
C5 C6 1.351716
C6 C7 1.493437
C6 H15 1.091567
C7 C10 1.563131
C7 H8 1.094964
C7 H9 1.095155
C10 H12 1.093727
C10 H11 1.096218
C10 C13 1.576002
C13 H17 1.092798
C13 H20 1.108896
C13 C14 1.458550
C14 H18 1.094733

Total SCF energy

Value Units
Total Energy -312.22937089 Eh
Nuclear Repulsion 380.60463729 Eh
Electronic Energy -692.83400819 Eh
One Electron Energy -1162.22625336 Eh
Two Electron Energy 469.39224517 Eh
Potential Energy -622.20332114 Eh
Kinetic Energy 309.97395025 Eh
Virial Ratio 2.00727616

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.48788 -0.87370 -0.38582
y 1.93932 -1.00936 0.92996
z 0.14604 -0.26798 -0.12194
μ [Debye] 2.57783

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.22937089 Eh
Final Single Point Energy -312.22937089
Nuclear Repulsion 380.60463729 Eh

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