GENERAL INFO

Title: EtOAc+H_hydrate
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320051
Program: Orca 5.0.4 - RELEASE
Author: Haack, Alexander
Formula: C4H11O3
Calculation type: Geometry optimization
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 1.486454
C1 H3 1.092367
C1 H2 1.090998
C1 H4 1.086205
C5 O6 1.275515
C5 O8 1.269560
O6 H7 1.016891
O8 C9 1.487530
C9 C12 1.505460
C9 H10 1.089146
C9 H11 1.089128
C12 H15 1.091212
C12 H13 1.089925
C12 H14 1.089921
O16 H17 0.962316
O16 H18 0.962270

Total SCF energy

Value Units
Total Energy -384.76912757 Eh
Nuclear Repulsion 330.42438640 Eh
Electronic Energy -715.19351397 Eh
One Electron Energy -1167.82098904 Eh
Two Electron Energy 452.62747507 Eh
Potential Energy -767.92728297 Eh
Kinetic Energy 383.15815541 Eh
Virial Ratio 2.00420446
Dispersion correction -0.019559249 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 1.08488 -2.80933 -1.72445
y 0.18803 -0.43766 -0.24963
z -0.12093 0.21329 0.09235
μ [Debye] 4.43511

Quadrupole moment

NUC ELEC TOTAL
xx 994.33581 -997.11592 -0.02785
yy -0.26208 -0.96465 180.17595
zz -206.08144 0.08745 -0.96196
xy 0.25882 28.10880 -55.90668
xz -0.99 -0.07 0.04
yz -18.18302 19.95911 5
1/3 trace 59.728713
Anisotropy 205.168925

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -384.76912757 Eh
Final Single Point Energy -384.79013467
Nuclear Repulsion 330.4243864 Eh
Zero point vibrational energy 0.15591927 Eh
Dispersion correction -0.019559249 Eh
Total enthalpy -384.62307881 Eh
Final Gibbs free energy -384.66640977 Eh

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