GENERAL INFO

Title: Epoxide_Isomer_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479666
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 C2 1.494680
C1 H12 1.099631
C1 H7 1.091282
C1 C6 1.517315
C2 C3 1.335867
C2 H8 1.085552
C3 C4 1.473522
C3 C19 1.507889
C4 C5 1.338391
C4 H9 1.088297
C5 H10 1.083765
C5 C6 1.488638
C6 O11 1.205678
C13 C17 1.433998
C13 O15 1.260657
C13 O14 1.246612
O14 C17 1.603445
O15 H16 0.975359
C17 C19 1.502448
C17 H18 1.085358
C19 H21 1.092978
C19 H20 1.094530

Total SCF energy

Value Units
Total Energy -574.05405359486531 Eh
Nuclear Repulsion 682.75849676035216 Eh
Electronic Energy -1256.81254953627013 Eh
One Electron Energy -2118.98831577218380 Eh
Two Electron Energy 862.17576623591367 Eh
Potential Energy -1145.90206417209356 Eh
Kinetic Energy 571.84801057722814 Eh
Virial Ratio 2.00385774362564

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -0.155307938 -2.938332596 -3.093640534
y 5.921887240 -4.698821533 1.223065707
z -1.357451271 1.174735424 -0.182715848
μ [Debye] 8.468379337

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -574.05405359 Eh
Dispersion correction -0.04342482 Eh
Final Single Point Energy -574.1082619 Eh
Nuclear Repulsion 682.75849676 Eh
Zero point vibrational energy 0.16508841 Eh
Total enthalpy -573.93143573 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01370741 Eh
Rotational entropy 0.01449042 Eh
Translational entropy 0.01958192 Eh
Final entropy 0.04777975 Eh
Final Gibbs free energy -573.97921547 Eh

Report data Creative Commons License
This HTML file Creative Commons License