GENERAL INFO

Title: Toluene_p_1H2O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473943
Program: Orca 5.0.4 - RELEASE
Author: Haack, Alexander
Formula: C7H11O
Calculation type: Geometry optimization
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 1.082882
C2 C11 1.357898
C2 C3 1.415808
C3 C4 1.486196
C3 C5 1.416441
C4 H19 1.089289
C4 H18 1.097054
C4 H17 1.089420
C5 C7 1.357641
C5 H6 1.082927
C7 C9 1.460045
C7 H8 1.084637
C9 C11 1.459910
C9 H16 1.097206
C9 H10 1.121330
C11 H12 1.084551
O13 H14 0.960614
O13 H15 0.960529

Total SCF energy

Value Units
Total Energy -348.56844043 Eh
Nuclear Repulsion 345.56260108 Eh
Electronic Energy -694.13104151 Eh
One Electron Energy -1144.15961489 Eh
Two Electron Energy 450.02857338 Eh
Potential Energy -695.51794677 Eh
Kinetic Energy 346.94950634 Eh
Virial Ratio 2.00466620

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -1.04758 1.10811 0.06053
y 1.46310 -1.19693 0.26617
z 0.01356 -0.37528 -0.36172
μ [Debye] 1.15185

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -348.56844043 Eh
Dispersion correction -0.03055977 Eh
Final Single Point Energy -348.61064228 Eh
Nuclear Repulsion 345.56260108 Eh
Zero point vibrational energy 0.16236444 Eh
Total enthalpy -348.42592476 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01277292 Eh
Rotational entropy 0.01377137 Eh
Translational entropy 0.01902114 Eh
Final entropy 0.04556542 Eh
Final Gibbs free energy -348.46869177 Eh

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