GENERAL INFO

Title: benchmark_B3LYP_cc-pVTZ_irc_point_40
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/324192
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 1.423111
C1 H2 1.092907
C1 H19 1.089382
C1 C3 1.747077
C3 H4 1.092246
C3 H16 1.090497
C3 C5 1.486041
C5 H21 1.090233
C5 C6 1.354323
C6 C7 1.506070
C6 H15 1.094612
C7 C10 1.588463
C7 H8 1.095504
C7 H9 1.092955
C10 C13 1.552494
C10 H12 1.092929
C10 H11 1.095319
C13 H17 1.097611
C13 H20 1.109093
C13 C14 1.465122
C14 H18 1.093321

Total SCF energy

Value Units
Total Energy -312.20005445 Eh
Nuclear Repulsion 379.84989336 Eh
Electronic Energy -692.04994781 Eh
One Electron Energy -1160.71346844 Eh
Two Electron Energy 468.66352064 Eh
Potential Energy -622.17917387 Eh
Kinetic Energy 309.97911943 Eh
Virial Ratio 2.00716479

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.12847 -0.95641 -0.82794
y 1.33917 -0.35248 0.98669
z 0.42261 -0.50826 -0.08565
μ [Debye] 3.28116

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.20005445 Eh
Final Single Point Energy -312.20005445
Nuclear Repulsion 379.84989336 Eh

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