GENERAL INFO

Title: ACE-H_W_0_A_1_a_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/261530
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C6H13O2
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 C2 1.485738
C1 C7 1.481661
C1 O6 1.249604
C2 H3 1.095756
C2 H4 1.090922
C2 H5 1.087454
O6 H11 1.111165
C7 H8 1.095927
C7 H9 1.091108
C7 H10 1.087220
H11 O12 1.321602
O12 C13 1.236773
C13 C19 1.493765
C13 C14 1.489860
C14 H15 1.094809
C14 H16 1.091423
C14 H17 1.087216
H18 C19 1.091210
C19 H20 1.094471
C19 H21 1.088101

Total SCF energy

Value Units
Total Energy -386.97421284 Eh
Nuclear Repulsion 379.05549924 Eh
Electronic Energy -766.02971208 Eh
One Electron Energy -1264.04014732 Eh
Two Electron Energy 498.01043524 Eh
Potential Energy -772.20691535 Eh
Kinetic Energy 385.23270251 Eh
Virial Ratio 2.00452067
Dispersion correction -0.025777344 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.20332 0.68200 0.47868
y -0.34152 0.29331 -0.04822
z -0.03646 0.02640 -0.01006
μ [Debye] 1.22313

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -386.97421284 Eh
Final Single Point Energy -386.99999024
Nuclear Repulsion 379.05549924 Eh
Zero point vibrational energy 0.1809121 Eh
Dispersion correction -0.025777344 Eh
Total enthalpy -386.80617815 Eh
Final Gibbs free energy -386.85633691 Eh

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