GENERAL INFO

Title: benchmark_B3LYP-D3BJ_cc-pVTZ_irc_point_70
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/327521
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 1.477120
C1 H2 1.096364
C1 H19 1.094289
C1 C3 1.593227
C3 H4 1.093940
C3 H16 1.094612
C3 C5 1.523623
C5 H21 1.090830
C5 C6 1.346563
C6 C7 1.494657
C6 H15 1.092635
C7 C10 1.562809
C7 H8 1.094861
C7 H9 1.095377
C10 C13 1.581289
C10 H12 1.093604
C10 H11 1.095922
C13 H17 1.092261
C13 H20 1.110526
C13 C14 1.454014
C14 H18 1.094810

Total SCF energy

Value Units
Total Energy -312.22439910 Eh
Nuclear Repulsion 379.93423285 Eh
Electronic Energy -692.15863195 Eh
One Electron Energy -1160.90304734 Eh
Two Electron Energy 468.74441539 Eh
Potential Energy -622.19604754 Eh
Kinetic Energy 309.97164844 Eh
Virial Ratio 2.00726760
Dispersion correction -0.036528783 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.43584 -0.90423 -0.46839
y 1.96943 -0.84731 1.12212
z 0.15025 -0.27190 -0.12164
μ [Debye] 3.10613

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.2243991 Eh
Final Single Point Energy -312.26092789
Nuclear Repulsion 379.93423285 Eh
Dispersion correction -0.036528783 Eh

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