GENERAL INFO

Title: benchmark_B3LYP-D3BJ_cc-pVTZ_irc_point_110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/324623
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 1.531981
C1 H2 1.093363
C1 H19 1.094327
C1 C3 1.554469
C3 C5 1.514231
C3 H16 1.093866
C3 H4 1.090953
C5 H21 1.091123
C5 C6 1.377267
C6 H15 1.089544
C6 C7 1.492991
C7 C10 1.568599
C7 H9 1.093278
C7 H8 1.095168
C10 C13 1.543767
C10 H11 1.096253
C10 H12 1.093141
C13 H17 1.094951
C13 H20 1.101234
C13 C14 1.494493
C14 H18 1.093019

Total SCF energy

Value Units
Total Energy -312.25108331 Eh
Nuclear Repulsion 385.98833548 Eh
Electronic Energy -698.23941879 Eh
One Electron Energy -1172.82039312 Eh
Two Electron Energy 474.58097434 Eh
Potential Energy -622.25982841 Eh
Kinetic Energy 310.00874510 Eh
Virial Ratio 2.00723314
Dispersion correction -0.035231640 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.56023 -0.69813 -0.13790
y 1.85220 -1.78580 0.06640
z 0.19305 -0.34749 -0.15444
μ [Debye] 0.55267

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.25108331 Eh
Final Single Point Energy -312.28631494
Nuclear Repulsion 385.98833548 Eh
Dispersion correction -0.035231640 Eh

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