GENERAL INFO

Title: Toluene_r_NO_H2O_sing
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473949
Program: Orca 5.0.4 - RELEASE
Author: Haack, Alexander
Formula: C7H10NO2
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 1.083231
C2 C3 1.399465
C2 C11 1.379130
C3 C5 1.396444
C3 H4 1.083663
C5 H6 1.083072
C5 C7 1.380795
C7 C9 1.413929
C7 H8 1.084492
C9 C11 1.410354
C9 C10 1.499261
C10 H15 1.090458
C10 H14 1.093150
C10 H13 1.090358
C11 H12 1.083231
O16 N17 1.085016
O18 H20 0.961170
O18 H19 0.961219

Total SCF energy

Value Units
Total Energy -477.92931397 Eh
Nuclear Repulsion 527.91749139 Eh
Electronic Energy -1005.84680536 Eh
One Electron Energy -1681.74218465 Eh
Two Electron Energy 675.89537929 Eh
Potential Energy -954.34681387 Eh
Kinetic Energy 476.41749990 Eh
Virial Ratio 2.00317330

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 4.47310 -3.91796 0.55514
y -2.97379 4.08760 1.11382
z -2.96439 3.06415 0.09976
μ [Debye] 3.17340

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -477.92931397 Eh
Dispersion correction -0.0384679 Eh
Final Single Point Energy -477.98384302 Eh
Nuclear Repulsion 527.91749139 Eh
Zero point vibrational energy 0.1608441 Eh
<S^2> 0 (expected value: 0)
Total enthalpy -477.79471123 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01761136 Eh
Rotational entropy 0.01404266 Eh
Translational entropy 0.01934942 Eh
Final entropy 0.05100344 Eh
Final Gibbs free energy -477.84174501 Eh

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