GENERAL INFO

Title: Epoxide_Isomer_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479665
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 1.492821
C1 C6 1.518490
C1 H7 1.099440
C1 H12 1.091653
C2 C3 1.336929
C2 H8 1.086302
C3 C4 1.470480
C3 C19 1.509239
C4 H9 1.085944
C4 C5 1.336996
C5 H10 1.083065
C5 C6 1.482969
C6 O11 1.207030
C13 C17 1.426307
C13 O15 1.262814
C13 O14 1.244611
O14 C17 1.655400
O15 H16 0.976500
C17 H18 1.086351
C17 C19 1.490920
C19 H21 1.093507
C19 H20 1.097619

Total SCF energy

Value Units
Total Energy -574.02155986028799 Eh
Nuclear Repulsion 673.41941801602013 Eh
Electronic Energy -1247.44097711478025 Eh
One Electron Energy -2100.02632527010155 Eh
Two Electron Energy 852.58534815532141 Eh
Potential Energy -1145.82040316458870 Eh
Kinetic Energy 571.79884330430082 Eh
Virial Ratio 2.00388723513875

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -1.724525733 -2.284840909 -4.009366642
y 2.675316770 -2.276511085 0.398805685
z -4.626829977 4.753916044 0.127086066
μ [Debye] 10.246383948

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -574.02155986 Eh
Dispersion correction -0.04213889 Eh
Final Single Point Energy -574.10859068 Eh
Nuclear Repulsion 673.41941802 Eh
Zero point vibrational energy 0.16482956 Eh
Total enthalpy -573.93190547 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01400852 Eh
Rotational entropy 0.01456002 Eh
Translational entropy 0.01958192 Eh
Final entropy 0.04815046 Eh
Final Gibbs free energy -573.98005592 Eh

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