GENERAL INFO

Title: Epoxide_Isomer_4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479667
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 1.099638
C1 C2 1.493857
C1 H12 1.091402
C1 C6 1.518082
C2 C3 1.336915
C2 H8 1.085719
C3 C4 1.471626
C3 C19 1.519149
C4 C5 1.337738
C4 H9 1.088480
C5 H10 1.083699
C5 C6 1.489070
C6 O11 1.205026
C13 O14 1.241334
C13 O15 1.265783
C13 C17 1.426128
O14 C17 1.663159
O15 H16 0.975128
C17 C19 1.493083
C17 H18 1.085460
C19 H20 1.087890
C19 H21 1.091457

Total SCF energy

Value Units
Total Energy -574.05756986269978 Eh
Nuclear Repulsion 662.02696509981672 Eh
Electronic Energy -1236.08453783661412 Eh
One Electron Energy -2077.29940341512884 Eh
Two Electron Energy 841.21486557851472 Eh
Potential Energy -1145.90349151940700 Eh
Kinetic Energy 571.84592165670711 Eh
Virial Ratio 2.00386755963842

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 2.564507282 -4.808561754 -2.244054472
y 2.988836863 -2.093610026 0.895226838
z 4.049801701 -3.470488357 0.579313343
μ [Debye] 6.315135630

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -574.05756986 Eh
Dispersion correction -0.04249278 Eh
Final Single Point Energy -574.10642976 Eh
Nuclear Repulsion 662.0269651 Eh
Zero point vibrational energy 0.16500934 Eh
Total enthalpy -573.92951852 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01404049 Eh
Rotational entropy 0.01462775 Eh
Translational entropy 0.01958192 Eh
Final entropy 0.04825015 Eh
Final Gibbs free energy -573.97776867 Eh

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