GENERAL INFO

Title: Epoxide_Isomer_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479664
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 1.493075
C1 H12 1.099332
C1 H7 1.091701
C1 C6 1.518114
C2 C3 1.335491
C2 H8 1.085655
C3 C4 1.470588
C3 C19 1.505153
C4 C5 1.336968
C4 H9 1.087533
C5 H10 1.083171
C5 C6 1.484262
C6 O11 1.206887
C13 C17 1.425953
C13 O14 1.243674
C13 O15 1.262750
O14 C17 1.655561
O15 H16 0.976331
C17 H18 1.086305
C17 C19 1.493312
C19 H20 1.099221
C19 H21 1.092616

Total SCF energy

Value Units
Total Energy -574.01727040295748 Eh
Nuclear Repulsion 674.32423935262750 Eh
Electronic Energy -1248.34150987057728 Eh
One Electron Energy -2101.89611657498881 Eh
Two Electron Energy 853.55460670441153 Eh
Potential Energy -1145.82995082851448 Eh
Kinetic Energy 571.81268042555701 Eh
Virial Ratio 2.00385544086878

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -0.374083713 -3.506107111 -3.880190824
y 5.470029862 -4.699997276 0.770032586
z 0.421457751 0.067096265 0.488554016
μ [Debye] 10.131390027

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -574.0172704 Eh
Dispersion correction -0.04210423 Eh
Final Single Point Energy -574.10881151 Eh
Nuclear Repulsion 674.32423935 Eh
Zero point vibrational energy 0.16473987 Eh
Total enthalpy -573.93218902 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01409784 Eh
Rotational entropy 0.01457149 Eh
Translational entropy 0.01958192 Eh
Final entropy 0.04825125 Eh
Final Gibbs free energy -573.98044027 Eh

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