GENERAL INFO

Title: Frag_mz61_a2b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320041
Program: Orca 5.0.4 - RELEASE
Author: Haack, Alexander
Formula: C2H5O2
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 1.465289
C1 H3 1.094055
C1 H4 1.093752
C1 H2 1.087869
C5 O6 1.418527
C5 O8 1.213507
O6 H9 1.218325
O6 H7 0.974804

Total SCF energy

Value Units
Total Energy -229.47461171 Eh
Nuclear Repulsion 130.47862815 Eh
Electronic Energy -359.95323986 Eh
One Electron Energy -562.24681332 Eh
Two Electron Energy 202.29357346 Eh
Potential Energy -458.03812298 Eh
Kinetic Energy 228.56351127 Eh
Virial Ratio 2.00398620
Dispersion correction -0.008793207 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -3.17763 2.82466 -0.35297
y 1.08908 0.07756 1.16664
z 1.83851 -1.12302 0.71549
μ [Debye] 3.59245

Quadrupole moment

NUC ELEC TOTAL
xx 112.46340 -123.08205 .41234
yy -0.51236 .75330 81.52737
zz -93.92003 -0.41044 0.63372
xy 0.65569 21.55853 -36.46077
xz 0.81 0.57 -0.05
yz 17.48114 -14.65780 3
1/3 trace 27.524477
Anisotropy 102.844108

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -229.47461171 Eh
Final Single Point Energy -229.48340662
Nuclear Repulsion 130.47862815 Eh
Zero point vibrational energy 0.06851514 Eh
Dispersion correction -0.008793207 Eh
Total enthalpy -229.40924313 Eh
Final Gibbs free energy -229.44185001 Eh

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