GENERAL INFO

Title: Frag_mz61_b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320045
Program: Orca 5.0.4 - RELEASE
Author: Haack, Alexander
Formula: C2H5O2
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 1.476611
C1 H3 1.096221
C1 H4 1.090835
C1 H2 1.087671
C5 O6 1.284092
C5 O8 1.274329
O6 H7 0.970149
O8 H9 0.975024

Total SCF energy

Value Units
Total Energy -229.52920329 Eh
Nuclear Repulsion 130.46358700 Eh
Electronic Energy -359.99279029 Eh
One Electron Energy -562.14424436 Eh
Two Electron Energy 202.15145407 Eh
Potential Energy -458.08607538 Eh
Kinetic Energy 228.55687209 Eh
Virial Ratio 2.00425422
Dispersion correction -0.008668825 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -3.27929 3.04080 -0.23849
y 0.46961 0.12785 0.59746
z 1.30338 -1.08298 0.22041
μ [Debye] 1.72846

Quadrupole moment

NUC ELEC TOTAL
xx 104.38105 -114.86285 -0.33476
yy .27236 -0.90208 84.31418
zz -96.34440 0.54375 0.83769
xy 0.05113 24.72918 -39.24046
xz 0.76 -0.47 -0.42
yz 8.07656 -9.44196 9
1/3 trace 28.27237
Anisotropy 109.227017

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -229.52920329 Eh
Final Single Point Energy -229.56630332
Nuclear Repulsion 130.463587 Eh
Zero point vibrational energy 0.07495826 Eh
Dispersion correction -0.008668825 Eh
Total enthalpy -229.45864921 Eh
Final Gibbs free energy -229.49111276 Eh

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