GENERAL INFO

Title: benchmark_PBE0-D3BJ_cc-pVTZ_irc_point_114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/325528
Program: Orca 5.0.3 - RELEASE
Author: Ahmed, Yusef
Formula: C8H13
Calculation type: Single point
Method: DFT ( PBE0 )

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 1.538986
C1 H2 1.093275
C1 H19 1.093784
C1 C3 1.553926
C3 C5 1.515093
C3 H16 1.093684
C3 H4 1.090660
C5 H21 1.090900
C5 C6 1.380705
C6 H15 1.089464
C6 C7 1.493932
C7 C10 1.568753
C7 H9 1.093167
C7 H8 1.095176
C10 C13 1.541660
C10 H11 1.096090
C10 H12 1.093115
C13 H17 1.095137
C13 H20 1.100072
C13 C14 1.499929
C14 H18 1.093255

Total SCF energy

Value Units
Total Energy -312.08527998 Eh
Nuclear Repulsion 386.75097793 Eh
Electronic Energy -698.83625790 Eh
One Electron Energy -1174.29298548 Eh
Two Electron Energy 475.45672758 Eh
Potential Energy -621.75119888 Eh
Kinetic Energy 309.66591891 Eh
Virial Ratio 2.00781281
Dispersion correction -0.018020148 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.55611 -0.66965 -0.11353
y 1.84908 -1.85920 -0.01012
z 0.20209 -0.36444 -0.16235
μ [Debye] 0.50422

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.08527998 Eh
Final Single Point Energy -312.10330012
Nuclear Repulsion 386.75097793 Eh
Dispersion correction -0.018020148 Eh

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