GENERAL INFO

Title: opt_freq_anion_6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/427794
Program: Orca 6.0.1 - RELEASE
Author: Renningholtz, Tim
Formula: C5H9O2
Calculation type: Geometry optimization Minimum
Method: DFT ( wb97m-d4rev )
Calculation type: Single point
Method: DFT ( wb97m-d4rev )

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 H8 1.090302
C1 H9 1.091552
C1 H10 1.091635
C1 C2 1.522894
C2 C3 1.530002
C2 H11 1.092561
C2 H12 1.092543
C3 H13 1.091419
C3 C5 1.532703
C3 C4 1.526350
C4 H16 1.090872
C4 H14 1.090501
C4 H15 1.090846
C5 O7 1.261976
C5 O6 1.262971

Solvation input

CPCM Dielectric -0.12461567477046Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
C 1.8500
O 1.5200
H 1.2000

Total SCF energy

Value Units
Total Energy -346.78429032750336 Eh
Nuclear Repulsion 310.54370356541727 Eh
Electronic Energy -657.21076075150643 Eh
One Electron Energy -1097.44469736751557 Eh
Two Electron Energy 440.23393661600915 Eh
Potential Energy -692.34814966387648 Eh
Kinetic Energy 345.56385933637318 Eh
Virial Ratio 2.00353170899721

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -7.751724605 5.137918109 -2.613806496
y 5.542515757 -3.286962833 2.255552924
z -3.085688761 1.649808492 -1.435880269
μ [Debye] 9.504168347

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -346.78429033 Eh
Dispersion correction -0.01702848 Eh
Final Single Point Energy -346.80367619 Eh
CPCM Dielectric -0.12461567 Eh
Nuclear Repulsion 310.54370357 Eh
Zero point vibrational energy 0.13408497 Eh
Total enthalpy -346.66058838 Eh
Final Gibbs free energy -346.70163859 Eh

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 H8 1.090302
C1 H9 1.091552
C1 H10 1.091635
C1 C2 1.522894
C2 C3 1.530002
C2 H11 1.092561
C2 H12 1.092543
C3 H13 1.091419
C3 C5 1.532703
C3 C4 1.526350
C4 H16 1.090872
C4 H14 1.090501
C4 H15 1.090846
C5 O7 1.261976
C5 O6 1.262971

Solvation input

CPCM Dielectric -0.13510269296449Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Total SCF energy

Value Units
Total Energy -346.80953450524106 Eh
Nuclear Repulsion 310.37320329387444 Eh
Electronic Energy -657.05479067109081 Eh
One Electron Energy -1097.35885504552652 Eh
Two Electron Energy 440.30406437443565 Eh
Potential Energy -692.36699302349552 Eh
Kinetic Energy 345.55745851825446 Eh
Virial Ratio 2.00362335106976

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -7.751724605 5.124594553 -2.627130052
y 5.542515757 -3.269098692 2.273417066
z -3.085688761 1.630622275 -1.455066486
μ [Debye] 9.573997210

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -346.80953451 Eh
Dispersion correction -0.01702848 Eh
Final Single Point Energy -346.82656298 Eh
CPCM Dielectric -0.13510269 Eh
Nuclear Repulsion 310.37320329 Eh

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