GENERAL INFO

Title: Epoxide_Isomer_7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479670
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 1.092671
C1 C2 1.492787
C1 H7 1.097953
C1 C6 1.520055
C2 C3 1.334218
C2 H8 1.085838
C3 C4 1.468333
C3 C19 1.510735
C4 C5 1.335984
C4 H9 1.087541
C5 H10 1.083000
C5 C6 1.483321
C6 O11 1.206919
C13 O15 1.264436
C13 O14 1.243571
C13 C17 1.423372
O14 C17 1.664422
O15 H16 0.976424
C17 H18 1.086481
C17 C19 1.491045
C19 H21 1.099647
C19 H20 1.090573

Total SCF energy

Value Units
Total Energy -574.05857639120666 Eh
Nuclear Repulsion 648.41512075224693 Eh
Electronic Energy -1222.47369793112330 Eh
One Electron Energy -2050.90405086980036 Eh
Two Electron Energy 828.43035293867695 Eh
Potential Energy -1145.89724197034411 Eh
Kinetic Energy 571.83866557913746 Eh
Virial Ratio 2.00388205790495

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -0.169596486 -5.228723915 -5.398320402
y 0.779481216 0.057288075 0.836769291
z 3.584924485 -3.299423801 0.285500684
μ [Debye] 13.904252291

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -574.05857639 Eh
Dispersion correction -0.04060682 Eh
Final Single Point Energy -574.10539994 Eh
Nuclear Repulsion 648.41512075 Eh
Zero point vibrational energy 0.16481387 Eh
Total enthalpy -573.92868936 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01403775 Eh
Rotational entropy 0.01471648 Eh
Translational entropy 0.01958192 Eh
Final entropy 0.04833615 Eh
Final Gibbs free energy -573.97702551 Eh

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