GENERAL INFO

Title: Epoxide_Isomer_10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479673
Program: Orca 6.0.0 - RELEASE
Author: Griffin, Loebsack
Formula: C9H9O3
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 H7 1.092875
C1 C2 1.492416
C1 H12 1.097836
C1 C6 1.520264
C2 C3 1.334983
C2 H8 1.086205
C3 C4 1.469418
C3 C19 1.511411
C4 C5 1.336118
C4 H9 1.086183
C5 H10 1.083010
C5 C6 1.482237
C6 O11 1.207128
C13 C17 1.432922
C13 O15 1.264315
C13 O14 1.243365
O14 C17 1.620899
O15 H16 0.972111
C17 C19 1.495606
C17 H18 1.086626
C19 H20 1.093594
C19 H21 1.096314

Total SCF energy

Value Units
Total Energy -574.05577006712690 Eh
Nuclear Repulsion 649.88388857806285 Eh
Electronic Energy -1223.93965629745844 Eh
One Electron Energy -2053.79040632772421 Eh
Two Electron Energy 829.85075003026577 Eh
Potential Energy -1145.87631135758966 Eh
Kinetic Energy 571.82054129046287 Eh
Virial Ratio 2.00390896901258

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 0.170930373 -5.694749886 -5.523819513
y 5.359905318 -3.915037293 1.444868026
z 2.162694442 -1.110818898 1.051875545
μ [Debye] 14.757029449

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -574.05577007 Eh
Dispersion correction -0.04060736 Eh
Final Single Point Energy -574.10283467 Eh
Nuclear Repulsion 649.88388858 Eh
Zero point vibrational energy 0.16501312 Eh
Total enthalpy -573.92591113 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01416698 Eh
Rotational entropy 0.01470828 Eh
Translational entropy 0.01958192 Eh
Final entropy 0.04845718 Eh
Final Gibbs free energy -573.97436831 Eh

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