GENERAL INFO

Title: Toluene_r_NO_H2O_trip
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473950
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 3
Charge 1

Bond distances

Atom1 Atom2 Distance
H1 C2 1.082276
C2 C3 1.407560
C2 C11 1.363992
C3 C5 1.425279
C3 H4 1.084289
C5 H6 1.082856
C5 C7 1.360974
C7 C9 1.425859
C7 H8 1.082886
C9 C11 1.443144
C9 C10 1.469483
C10 H13 1.087123
C10 H14 1.095552
C10 H15 1.100945
C11 H12 1.081902
O16 N17 1.139478
O18 H20 0.960658
O18 H19 0.961075

Total SCF energy

Value Units
Total Energy -477.91323601 Eh
Nuclear Repulsion 492.51341616 Eh
Electronic Energy -970.42665217 Eh
One Electron Energy -1612.04735258 Eh
Two Electron Energy 641.62070041 Eh
Potential Energy -953.90835465 Eh
Kinetic Energy 475.99511864 Eh
Virial Ratio 2.00402970

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 4.94685 -5.03918 -0.09233
y -5.26612 4.30084 -0.96528
z -4.16165 4.06017 -0.10148
μ [Debye] 2.47820

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -477.91323601 Eh
Dispersion correction -0.03353208 Eh
Final Single Point Energy -477.94761031 Eh
Nuclear Repulsion 492.51341616 Eh
Zero point vibrational energy 0.15633839 Eh
<S^2> 2.025 (expected value: 2)
Total enthalpy -477.775593 Eh
Electronic entropy 0.00103729 Eh
Vibrational entropy 0.02253037 Eh
Rotational entropy 0.01441559 Eh
Translational entropy 0.01934942 Eh
Final entropy 0.05733267 Eh
Final Gibbs free energy -477.83269532 Eh

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