GENERAL INFO

Title: EtOAc+H_Par_to_DCa
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320043
Program: Orca 5.0.4 - RELEASE
Author: Haack, Alexander
Formula: C4H9O2
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 C5 1.490953
C1 H3 1.092447
C1 H4 1.092388
C1 H2 1.086799
C5 O6 1.435505
C5 O8 1.180352
O6 H15 1.324760
O6 H7 0.965627
C9 C12 1.349721
C9 H10 1.085441
C9 H11 1.085372
C12 H13 1.085428
C12 H14 1.085379

Total SCF energy

Value Units
Total Energy -308.19065129 Eh
Nuclear Repulsion 241.04731763 Eh
Electronic Energy -549.23796892 Eh
One Electron Energy -885.96194464 Eh
Two Electron Energy 336.72397571 Eh
Potential Energy -615.06324459 Eh
Kinetic Energy 306.87259330 Eh
Virial Ratio 2.00429513
Dispersion correction -0.017433229 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.61418 -0.20742 0.40676
y 3.19660 -1.59580 1.60080
z 1.53305 -0.80429 0.72877
μ [Debye] 4.58870

Quadrupole moment

NUC ELEC TOTAL
xx 501.63041 -511.48846 .39562
yy -0.47638 .78520 146.23907
zz -168.24621 -0.06786 0.83745
xy 0.54228 99.26029 -121.08881
xz 0.91 0.26 -0.29
yz 164.56111 -160.63349 5
1/3 trace 49.15738
Anisotropy 255.477633

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -308.19065129 Eh
Final Single Point Energy -308.20809645
Nuclear Repulsion 241.04731763 Eh
Zero point vibrational energy 0.12100335 Eh
Dispersion correction -0.017433229 Eh
Total enthalpy -308.0774249 Eh
Final Gibbs free energy -308.11975632 Eh

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