GENERAL INFO

Title: benchmark_B3LYP_cc-pVTZ_irc_point_126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/326230
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 1.549812
C1 H2 1.093060
C1 H19 1.092939
C1 C3 1.552647
C3 C5 1.515075
C3 H16 1.093323
C3 H4 1.090283
C5 H21 1.090556
C5 C6 1.384201
C6 C7 1.499924
C6 H15 1.088989
C7 C10 1.567574
C7 H8 1.095281
C7 H9 1.092840
C10 C13 1.540480
C10 H11 1.095618
C10 H12 1.092965
C13 H17 1.095323
C13 H20 1.098596
C13 C14 1.506622
C14 H18 1.093370

Total SCF energy

Value Units
Total Energy -312.25286122 Eh
Nuclear Repulsion 387.55730452 Eh
Electronic Energy -699.81016574 Eh
One Electron Energy -1175.89969764 Eh
Two Electron Energy 476.08953191 Eh
Potential Energy -622.27387776 Eh
Kinetic Energy 310.02101654 Eh
Virial Ratio 2.00719901

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.55716 -0.70439 -0.14723
y 1.82918 -1.92699 -0.09782
z 0.23526 -0.40168 -0.16642
μ [Debye] 0.61709

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.25286122 Eh
Final Single Point Energy -312.25286122
Nuclear Repulsion 387.55730452 Eh

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