GENERAL INFO

Title: ACE-H_W_1_A_1_a2b_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/261527
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C6H15O3
Calculation type: Geometry optimization TS
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 C2 1.477991
C1 C7 1.474195
C1 O6 1.260454
C2 H3 1.094147
C2 H5 1.093722
C2 H4 1.086407
O6 H11 0.998701
C7 H8 1.094462
C7 H9 1.094438
C7 H10 1.086772
O12 C13 1.221981
C13 C19 1.503686
C13 C14 1.501459
C14 H16 1.093580
C14 H15 1.092134
C14 H17 1.087600
H18 C19 1.093633
C19 H20 1.091758
C19 H21 1.088495
O22 H24 0.960636
O22 H23 0.960200

Total SCF energy

Value Units
Total Energy -463.45583319 Eh
Nuclear Repulsion 477.65346245 Eh
Electronic Energy -941.10929564 Eh
One Electron Energy -1565.34124749 Eh
Two Electron Energy 624.23195186 Eh
Potential Energy -924.89228407 Eh
Kinetic Energy 461.43645089 Eh
Virial Ratio 2.00437630
Dispersion correction -0.028794305 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -1.74833 2.68675 0.93842
y -0.77362 0.42844 -0.34519
z -1.52061 1.68704 0.16643
μ [Debye] 2.57650

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -463.45583319 Eh
Final Single Point Energy -463.48462749
Nuclear Repulsion 477.65346245 Eh
Zero point vibrational energy 0.20633333 Eh
Dispersion correction -0.028794305 Eh
Total enthalpy -463.26206843 Eh
Final Gibbs free energy -463.31944168 Eh

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