GENERAL INFO

Title: benchmark_B3LYP_cc-pVTZ_irc_point_54
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/325811
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 1.421355
C1 H2 1.093063
C1 H19 1.089737
C1 C3 1.744313
C3 H4 1.092517
C3 H16 1.091156
C3 C5 1.494008
C5 H21 1.089274
C5 C6 1.342432
C6 C7 1.501273
C6 H15 1.094571
C7 C10 1.563097
C7 H8 1.095158
C7 H9 1.093877
C10 C13 1.571349
C10 H12 1.093262
C10 H11 1.095728
C13 H17 1.092398
C13 H20 1.113462
C13 C14 1.463325
C14 H18 1.093887

Total SCF energy

Value Units
Total Energy -312.21408954 Eh
Nuclear Repulsion 379.05764057 Eh
Electronic Energy -691.27173011 Eh
One Electron Energy -1159.18280971 Eh
Two Electron Energy 467.91107961 Eh
Potential Energy -622.20029440 Eh
Kinetic Energy 309.98620486 Eh
Virial Ratio 2.00718704

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.25106 -1.06538 -0.81432
y 1.90253 -0.67975 1.22278
z 0.26897 -0.40000 -0.13104
μ [Debye] 3.74903

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.21408954 Eh
Final Single Point Energy -312.21408954
Nuclear Repulsion 379.05764057 Eh

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