GENERAL INFO

Title: Toluene_p_2H2Oa
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473944
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
C1 H21 1.096344
C1 H20 1.089112
C1 C2 1.488370
C1 H22 1.089719
C2 C11 1.414795
C2 C3 1.412799
C3 H4 1.082887
C3 C5 1.360690
C5 H6 1.084753
C5 C7 1.454595
C7 H19 1.137175
C7 H8 1.093920
C7 C9 1.454281
C9 H10 1.084466
C9 C11 1.359378
C11 H12 1.082964
O13 H14 0.970156
O13 H15 0.959170
O16 H18 0.961166
O16 H17 0.961207

Total SCF energy

Value Units
Total Energy -425.07326295 Eh
Nuclear Repulsion 435.71339762 Eh
Electronic Energy -860.78666057 Eh
One Electron Energy -1428.58736751 Eh
Two Electron Energy 567.80070694 Eh
Potential Energy -848.30418346 Eh
Kinetic Energy 423.23092051 Eh
Virial Ratio 2.00435304

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -2.24016 1.68300 -0.55715
y 1.24704 -1.02620 0.22084
z -1.64520 1.81138 0.16618
μ [Debye] 1.58083

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -425.07326295 Eh
Dispersion correction -0.03328496 Eh
Final Single Point Energy -425.10659956 Eh
Nuclear Repulsion 435.71339762 Eh
Zero point vibrational energy 0.1875336 Eh
Total enthalpy -424.90459117 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01960757 Eh
Rotational entropy 0.01432374 Eh
Translational entropy 0.01923385 Eh
Final entropy 0.05316515 Eh
Final Gibbs free energy -424.95774067 Eh

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