GENERAL INFO

Title: Epoxide_Isomer_5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479668
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 H7 1.092902
C1 C2 1.492404
C1 H12 1.097811
C1 C6 1.520175
C2 C3 1.334871
C2 H8 1.086154
C3 C4 1.469138
C3 C19 1.510764
C4 C5 1.336123
C4 H9 1.086249
C5 H10 1.083009
C5 C6 1.482389
C6 O11 1.207143
C13 O15 1.264441
C13 O14 1.242419
C13 C17 1.425242
O14 C17 1.675319
O15 H16 0.976478
C17 C19 1.489704
C17 H18 1.086663
C19 H20 1.093422
C19 H21 1.098221

Total SCF energy

Value Units
Total Energy -574.05765557938082 Eh
Nuclear Repulsion 648.61667267082578 Eh
Electronic Energy -1222.67432703969871 Eh
One Electron Energy -2051.31792408058072 Eh
Two Electron Energy 828.64359704088213 Eh
Potential Energy -1145.90309352239592 Eh
Kinetic Energy 571.84543794301521 Eh
Virial Ratio 2.00386855868663

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 0.247223042 -5.741986250 -5.494763207
y 4.189830639 -3.470737250 0.719093390
z 1.140702749 -0.737570405 0.403132344
μ [Debye] 14.122892502

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -574.05765558 Eh
Dispersion correction -0.0405694 Eh
Final Single Point Energy -574.10507593 Eh
Nuclear Repulsion 648.61667267 Eh
Zero point vibrational energy 0.16455444 Eh
Total enthalpy -573.92848714 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01442172 Eh
Rotational entropy 0.01471253 Eh
Translational entropy 0.01958192 Eh
Final entropy 0.04871617 Eh
Final Gibbs free energy -573.97720331 Eh

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