GENERAL INFO

Title: Toluene_p_2H2Ob
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473945
Program: Orca 5.0.4 - RELEASE
Author: Haack, Alexander
Formula: C7H13O2
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
H1 C2 1.083091
C2 C11 1.392695
C2 C3 1.389239
C3 C5 1.397735
C3 H4 1.084086
C5 C7 1.400364
C5 H6 1.085099
C7 C8 1.505392
C7 C9 1.398647
C8 H22 1.090407
C8 H20 1.090441
C8 H21 1.092601
C9 H10 1.085413
C9 C11 1.390372
C11 H12 1.084998
O13 H14 1.070545
O13 H15 0.967299
O13 H19 0.997956
O16 H17 0.962701
O16 H18 0.962974

Total SCF energy

Value Units
Total Energy -425.08624556 Eh
Nuclear Repulsion 464.98991596 Eh
Electronic Energy -890.07616152 Eh
One Electron Energy -1486.24024282 Eh
Two Electron Energy 596.16408130 Eh
Potential Energy -848.24872281 Eh
Kinetic Energy 423.16247725 Eh
Virial Ratio 2.00454617

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.42024 0.78365 1.20389
y 3.08691 -1.01830 2.06862
z -2.85406 3.05939 0.20533
μ [Debye] 6.10597

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -425.08624556 Eh
Dispersion correction -0.03721955 Eh
Final Single Point Energy -425.12473023 Eh
Nuclear Repulsion 464.98991596 Eh
Zero point vibrational energy 0.1896715 Eh
Total enthalpy -424.92102242 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01752133 Eh
Rotational entropy 0.01402662 Eh
Translational entropy 0.01923385 Eh
Final entropy 0.05078179 Eh
Final Gibbs free energy -424.97109974 Eh

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