GENERAL INFO

Title: EtOAc+H_Par_to_DCb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320042
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 1.499612
C1 H2 1.092459
C1 H3 1.092422
C1 H4 1.086071
C5 O6 1.329367
C5 O8 1.218173
O6 H7 0.964237
C9 C12 1.383515
C9 H11 1.084710
C9 H10 1.084709
C12 H13 1.199480
C12 H14 1.084891
C12 H15 1.084885

Total SCF energy

Value Units
Total Energy -308.19870690 Eh
Nuclear Repulsion 236.65725596 Eh
Electronic Energy -544.85596286 Eh
One Electron Energy -877.81689138 Eh
Two Electron Energy 332.96092852 Eh
Potential Energy -615.08243361 Eh
Kinetic Energy 306.88372671 Eh
Virial Ratio 2.00428495
Dispersion correction -0.015812360 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 2.15256 -0.74743 1.40513
y -2.77699 2.72391 -0.05308
z 0.86224 -0.78075 0.08150
μ [Debye] 3.58011

Quadrupole moment

NUC ELEC TOTAL
xx 728.74691 -725.19325 -0.04355
yy .25949 .96476 124.96859
zz -147.66318 0.04968 0.96505
xy -0.25733 27.48209 -51.52517
xz -0.99 0.03 -0.05
yz -5.93883 4.99351 7
1/3 trace 41.963363
Anisotropy 153.670108

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -308.1987069 Eh
Final Single Point Energy -308.21548264
Nuclear Repulsion 236.65725596 Eh
Zero point vibrational energy 0.12437497 Eh
Dispersion correction -0.015812360 Eh
Total enthalpy -308.08169961 Eh
Final Gibbs free energy -308.12239329 Eh

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