GENERAL INFO

Title: Epoxide_Isomer_8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479671
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 H12 1.099110
C1 C2 1.492918
C1 C6 1.519813
C1 H7 1.091974
C2 C3 1.336949
C2 H8 1.086730
C3 C4 1.469650
C3 C19 1.519920
C4 C5 1.336237
C4 H9 1.086780
C5 H10 1.083016
C5 C6 1.483732
C6 O11 1.206155
C13 O14 1.242392
C13 O15 1.265555
C13 C17 1.426997
O14 C17 1.641982
O15 H16 0.972105
C17 H18 1.086194
C17 C19 1.492567
C19 H21 1.089724
C19 H20 1.091854

Total SCF energy

Value Units
Total Energy -574.05718698563464 Eh
Nuclear Repulsion 648.47445315410152 Eh
Electronic Energy -1222.53163731612312 Eh
One Electron Energy -2050.58569936747472 Eh
Two Electron Energy 828.05406205135159 Eh
Potential Energy -1145.88287525709893 Eh
Kinetic Energy 571.82568827146417 Eh
Virial Ratio 2.00390241075198

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 2.071062483 -5.259961888 -3.188899405
y 3.238339080 -3.113532409 0.124806671
z 0.291498103 0.667156266 0.958654368
μ [Debye] 8.469824101

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -574.05718699 Eh
Dispersion correction -0.04095578 Eh
Final Single Point Energy -574.10402487 Eh
Nuclear Repulsion 648.47445315 Eh
Zero point vibrational energy 0.16507936 Eh
Total enthalpy -573.92697963 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01431074 Eh
Rotational entropy 0.01474578 Eh
Translational entropy 0.01958192 Eh
Final entropy 0.04863844 Eh
Final Gibbs free energy -573.97561807 Eh

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