GENERAL INFO

Title: Toluene_p
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473942
Program: Orca 5.0.4 - RELEASE
Author: Haack, Alexander
Formula: C7H9
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3BJ Grid 0.1 )

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 C6 1.419428
C1 H8 1.082888
C1 C2 1.354705
C2 H9 1.084758
C2 C3 1.468321
C3 C4 1.468291
C3 H14 1.102320
C3 H16 1.102806
C4 C5 1.354725
C4 H15 1.084757
C5 C6 1.419350
C5 H13 1.082884
C6 C7 1.483199
C7 H11 1.089348
C7 H10 1.098119
C7 H12 1.089255

Total SCF energy

Value Units
Total Energy -272.07728714 Eh
Nuclear Repulsion 279.27163558 Eh
Electronic Energy -551.34892272 Eh
One Electron Energy -907.61642762 Eh
Two Electron Energy 356.26750489 Eh
Potential Energy -542.86931252 Eh
Kinetic Energy 270.79202538 Eh
Virial Ratio 2.00474631

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.30937 -0.39928 -0.08991
y 1.56712 -2.03205 -0.46493
z -0.10909 0.04364 -0.06545
μ [Debye] 1.21509

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -272.07728714 Eh
Dispersion correction -0.02855264 Eh
Final Single Point Energy -272.11695129 Eh
Nuclear Repulsion 279.27163558 Eh
Zero point vibrational energy 0.13920472 Eh
Total enthalpy -271.95971258 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00649485 Eh
Rotational entropy 0.01286285 Eh
Translational entropy 0.01877073 Eh
Final entropy 0.03812843 Eh
Final Gibbs free energy -271.99697142 Eh

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