GENERAL INFO

Title: Epoxide_Isomer_9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479672
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 1.092818
C1 C2 1.492688
C1 H7 1.097804
C1 C6 1.520094
C2 C3 1.334433
C2 H8 1.085855
C3 C4 1.468435
C3 C19 1.510973
C4 C5 1.335968
C4 H9 1.087526
C5 C6 1.483311
C5 H10 1.083000
C6 O11 1.206949
C13 O15 1.264624
C13 O14 1.244083
C13 C17 1.431148
O14 C17 1.614818
O15 H16 0.972062
C17 H18 1.086496
C17 C19 1.496608
C19 H21 1.097907
C19 H20 1.090829

Total SCF energy

Value Units
Total Energy -574.05675748605233 Eh
Nuclear Repulsion 649.92346172894497 Eh
Electronic Energy -1223.98022052224587 Eh
One Electron Energy -2053.86409618492598 Eh
Two Electron Energy 829.88387566268011 Eh
Potential Energy -1145.87023396974905 Eh
Kinetic Energy 571.81347648369672 Eh
Virial Ratio 2.00392309921786

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -0.551889764 -5.072254906 -5.624144670
y -0.789121102 0.909923905 0.120802803
z 4.605004037 -3.621898665 0.983105372
μ [Debye] 14.515445454

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -574.05675749 Eh
Dispersion correction -0.04063962 Eh
Final Single Point Energy -574.10323728 Eh
Nuclear Repulsion 649.92346173 Eh
Zero point vibrational energy 0.16504996 Eh
Total enthalpy -573.92628645 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01416988 Eh
Rotational entropy 0.01471183 Eh
Translational entropy 0.01958192 Eh
Final entropy 0.04846362 Eh
Final Gibbs free energy -573.97475007 Eh

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