GENERAL INFO

Title: benchmark_B3LYP-D3BJ_cc-pVTZ_irc_point_5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/327000
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 1.517499
C1 H2 1.094477
C1 H19 1.091488
C1 C3 1.626019
C3 C5 1.520455
C3 H16 1.094569
C3 H4 1.091490
C5 H21 1.093166
C5 C6 1.374224
C6 C7 1.517870
C6 H15 1.093402
C7 C10 1.625286
C7 H8 1.094489
C7 H9 1.091507
C10 H12 1.091503
C10 H11 1.094588
C10 C13 1.520802
C13 H20 1.092643
C13 C14 1.374574
C14 H18 1.093351

Total SCF energy

Value Units
Total Energy -312.18466398 Eh
Nuclear Repulsion 382.90943967 Eh
Electronic Energy -695.09410365 Eh
One Electron Energy -1166.31971285 Eh
Two Electron Energy 471.22560920 Eh
Potential Energy -622.13413811 Eh
Kinetic Energy 309.94947413 Eh
Virial Ratio 2.00721147
Dispersion correction -0.037092114 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.00077 -0.00161 -0.00238
y 0.00256 0.00257 0.00512
z -0.03398 0.02781 -0.00616
μ [Debye] 0.02125

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.18466398 Eh
Final Single Point Energy -312.22175609
Nuclear Repulsion 382.90943967 Eh
Dispersion correction -0.037092114 Eh

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