GENERAL INFO

Title: EtOAc+H_bare_ion
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320040
Program: Orca 5.0.4 - RELEASE
Author: Haack, Alexander
Formula: C4H9O2
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 C5 1.483021
C1 H3 1.093262
C1 H2 1.093259
C1 H4 1.086449
C5 O6 1.294358
C5 O8 1.257810
O6 H7 0.968170
O8 C9 1.501756
C9 C12 1.503554
C9 H11 1.088944
C9 H10 1.088934
C12 H15 1.091453
C12 H14 1.089758
C12 H13 1.089753

Total SCF energy

Value Units
Total Energy -308.25766773 Eh
Nuclear Repulsion 254.98097885 Eh
Electronic Energy -563.23864658 Eh
One Electron Energy -912.86004027 Eh
Two Electron Energy 349.62139370 Eh
Potential Energy -615.20819277 Eh
Kinetic Energy 306.95052504 Eh
Virial Ratio 2.00425848
Dispersion correction -0.017105187 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 1.99957 -3.31910 -1.31952
y -1.63090 2.01935 0.38846
z 0.63847 -0.80154 -0.16307
μ [Debye] 3.52076

Quadrupole moment

NUC ELEC TOTAL
xx 524.59724 -533.16086 -0.01264
yy .35023 .93658 111.91433
zz -134.48926 0.09739 0.93263
xy -0.34744 30.60938 -55.08512
xz 0.99 -0.08 0.04
yz -26.83523 25.64026 5
1/3 trace 37.61144
Anisotropy 146.972294

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -308.25766773 Eh
Final Single Point Energy -308.27654189
Nuclear Repulsion 254.98097885 Eh
Zero point vibrational energy 0.13167519 Eh
Dispersion correction -0.017105187 Eh
Total enthalpy -308.13633684 Eh
Final Gibbs free energy -308.17322826 Eh

Report data Creative Commons License
This HTML file Creative Commons License