GENERAL INFO

Title: Toluene_r
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473946
Program: Orca 5.0.4 - RELEASE
Author: Haack, Alexander
Formula: C7H8
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 2
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 C6 1.434309
C1 H8 1.083372
C1 C2 1.360999
C2 H9 1.082611
C2 C3 1.419421
C3 C4 1.419499
C3 H10 1.084376
C4 C5 1.361004
C4 H11 1.082619
C5 C6 1.434223
C5 H12 1.083370
C6 C7 1.474696
C7 H14 1.089966
C7 H13 1.101970
C7 H15 1.089910

Total SCF energy

Value Units
Total Energy -271.44653500 Eh
Nuclear Repulsion 269.20147899 Eh
Electronic Energy -540.64801399 Eh
One Electron Energy -886.74015993 Eh
Two Electron Energy 346.09214593 Eh
Potential Energy -541.68934543 Eh
Kinetic Energy 270.24281043 Eh
Virial Ratio 2.00445423

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.55404 -0.55873 -0.00469
y 3.38352 -3.43400 -0.05048
z -0.12593 0.06684 -0.05909
μ [Debye] 0.19790

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -271.446535 Eh
Dispersion correction -0.0277879 Eh
Final Single Point Energy -271.48061381 Eh
Nuclear Repulsion 269.20147899 Eh
Zero point vibrational energy 0.12710614 Eh
<S^2> 0.772 (expected value: 0.75)
Total enthalpy -271.3429044 Eh
Electronic entropy 0.00065446 Eh
Vibrational entropy 0.0064963 Eh
Rotational entropy 0.01282478 Eh
Translational entropy 0.01875532 Eh
Final entropy 0.03873085 Eh
Final Gibbs free energy -271.37916693 Eh

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