GENERAL INFO

Title: benchmark_B3LYP-D3BJ_cc-pVTZ_irc_point_64
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/327528
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 1.457939
C1 H2 1.095918
C1 H19 1.092817
C1 C3 1.635501
C3 H4 1.093991
C3 H16 1.093773
C3 C5 1.519610
C5 H21 1.090273
C5 C6 1.341571
C6 C7 1.496875
C6 H15 1.093639
C7 C10 1.562013
C7 H8 1.094884
C7 H9 1.095190
C10 C13 1.582295
C10 H12 1.093435
C10 H11 1.095754
C13 H17 1.091841
C13 H20 1.112476
C13 C14 1.453192
C14 H18 1.094789

Total SCF energy

Value Units
Total Energy -312.22020378 Eh
Nuclear Repulsion 379.45671586 Eh
Electronic Energy -691.67691963 Eh
One Electron Energy -1159.96175708 Eh
Two Electron Energy 468.28483745 Eh
Potential Energy -622.18845910 Eh
Kinetic Energy 309.96825533 Eh
Virial Ratio 2.00726509
Dispersion correction -0.036487899 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.37113 -0.96638 -0.59525
y 1.98305 -0.71003 1.27301
z 0.17024 -0.29437 -0.12413
μ [Debye] 3.58591

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.22020378 Eh
Final Single Point Energy -312.25669167
Nuclear Repulsion 379.45671586 Eh
Dispersion correction -0.036487899 Eh

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