GENERAL INFO

Title: benchmark_B3LYP-D3BJ_cc-pVTZ_irc_point_114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/324332
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 1.538986
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 -312.25217385 Eh
Nuclear Repulsion 386.75097793 Eh
Electronic Energy -699.00315178 Eh
One Electron Energy -1174.31609115 Eh
Two Electron Energy 475.31293938 Eh
Potential Energy -622.26805274 Eh
Kinetic Energy 310.01587889 Eh
Virial Ratio 2.00721349
Dispersion correction -0.035066698 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.55611 -0.67137 -0.11526
y 1.84908 -1.86507 -0.01599
z 0.20209 -0.36525 -0.16316
μ [Debye] 0.50937

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.25217385 Eh
Final Single Point Energy -312.28724055
Nuclear Repulsion 386.75097793 Eh
Dispersion correction -0.035066698 Eh

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