GENERAL INFO

Title: Xylene_r_NO_trip
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473958
Program: Orca 5.0.4 - RELEASE
Author: Haack, Alexander
Formula: C8H10NO
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 1.083470
C2 C3 1.358819
C2 C11 1.428257
C3 C5 1.428341
C3 H4 1.083396
C5 C7 1.428341
C5 C6 1.478132
C6 H18 1.100088
C6 H17 1.089974
C6 H16 1.089674
C7 C9 1.359307
C7 H8 1.083403
C9 C11 1.427214
C9 H10 1.083370
C11 C12 1.479907
C12 H14 1.099651
C12 H15 1.090395
C12 H13 1.089384
O19 N20 1.139131

Total SCF energy

Value Units
Total Energy -440.78805461 Eh
Nuclear Repulsion 476.69597227 Eh
Electronic Energy -917.48402688 Eh
One Electron Energy -1527.45400294 Eh
Two Electron Energy 609.96997606 Eh
Potential Energy -879.73050312 Eh
Kinetic Energy 438.94244851 Eh
Virial Ratio 2.00420467

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -2.36785 2.01148 -0.35637
y 7.13575 -5.95408 1.18167
z -1.00281 0.84260 -0.16021
μ [Debye] 3.16351

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -440.78805461 Eh
Dispersion correction -0.03635226 Eh
Final Single Point Energy -440.82475282 Eh
Nuclear Repulsion 476.69597227 Eh
Zero point vibrational energy 0.16034491 Eh
<S^2> 2.021 (expected value: 2)
Total enthalpy -440.650837 Eh
Electronic entropy 0.00103729 Eh
Vibrational entropy 0.01833707 Eh
Rotational entropy 0.01435486 Eh
Translational entropy 0.01930853 Eh
Final entropy 0.05303776 Eh
Final Gibbs free energy -440.70376854 Eh

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