GENERAL INFO

Title: Epoxide_Isomer_6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479669
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 1.493108
C1 H12 1.091828
C1 H7 1.099304
C1 C6 1.519176
C2 C3 1.337585
C2 H8 1.086864
C3 C4 1.470837
C3 C19 1.509662
C4 C5 1.336758
C4 H9 1.085775
C5 H10 1.083034
C5 C6 1.483038
C6 O11 1.206526
C13 C17 1.433956
C13 O14 1.244973
C13 O15 1.262788
O14 C17 1.610120
O15 H16 0.971724
C17 C19 1.494988
C17 H18 1.086330
C19 H20 1.095990
C19 H21 1.093944

Total SCF energy

Value Units
Total Energy -574.05789280457338 Eh
Nuclear Repulsion 679.97216642816409 Eh
Electronic Energy -1254.03005992665476 Eh
One Electron Energy -2113.40925239955959 Eh
Two Electron Energy 859.37919247290495 Eh
Potential Energy -1145.90784706356362 Eh
Kinetic Energy 571.84995425899012 Eh
Virial Ratio 2.00386104524297

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -0.283161107 -3.403356471 -3.686517578
y 5.615360433 -3.263553825 2.351806608
z 3.905599148 -3.782713911 0.122885237
μ [Debye] 11.119169931

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -574.0578928 Eh
Dispersion correction -0.04219359 Eh
Final Single Point Energy -574.10632686 Eh
Nuclear Repulsion 679.97216643 Eh
Zero point vibrational energy 0.1651264 Eh
Total enthalpy -573.92940743 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01391517 Eh
Rotational entropy 0.01456101 Eh
Translational entropy 0.01958192 Eh
Final entropy 0.0480581 Eh
Final Gibbs free energy -573.97746553 Eh

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