GENERAL INFO

Title: opt_freq_anion_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/427810
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 H10 1.091535
C1 H9 1.089956
C1 C2 1.526050
C1 H8 1.089810
C2 C4 1.532408
C2 C5 1.546005
C2 C3 1.531975
C3 H11 1.091495
C3 H13 1.091553
C3 H12 1.089059
C4 H14 1.091566
C4 H16 1.089201
C4 H15 1.091507
C5 O7 1.260405
C5 O6 1.263178

Solvation input

CPCM Dielectric -0.12331028706653Eh

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 -346.78360370214318 Eh
Nuclear Repulsion 317.74313226894651 Eh
Electronic Energy -664.41108759793701 Eh
One Electron Energy -1111.89772370440505 Eh
Two Electron Energy 447.48663610646798 Eh
Potential Energy -692.34880284796304 Eh
Kinetic Energy 345.56519914581980 Eh
Virial Ratio 2.00352583118710

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -10.502978605 6.831586826 -3.671391779
y 1.827840255 -1.199476632 0.628363623
z 0.747568872 -0.442768439 0.304800434
μ [Debye] 9.499274785

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -346.7836037 Eh
Dispersion correction -0.01811728 Eh
Final Single Point Energy -346.80407159 Eh
CPCM Dielectric -0.12331029 Eh
Nuclear Repulsion 317.74313227 Eh
Zero point vibrational energy 0.13325043 Eh
Total enthalpy -346.66189444 Eh
Final Gibbs free energy -346.70226815 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 H10 1.091535
C1 H9 1.089956
C1 C2 1.526050
C1 H8 1.089810
C2 C4 1.532408
C2 C5 1.546005
C2 C3 1.531975
C3 H11 1.091495
C3 H13 1.091553
C3 H12 1.089059
C4 H14 1.091566
C4 H16 1.089201
C4 H15 1.091507
C5 O7 1.260405
C5 O6 1.263178

Solvation input

CPCM Dielectric -0.13460550969909Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Total SCF energy

Value Units
Total Energy -346.80929337600543 Eh
Nuclear Repulsion 317.32184321380385 Eh
Electronic Energy -664.00401616269664 Eh
One Electron Energy -1111.31558713070831 Eh
Two Electron Energy 447.31157096801172 Eh
Potential Energy -692.36213493901255 Eh
Kinetic Energy 345.55284156300712 Eh
Virial Ratio 2.00363606274315

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -10.502978605 6.801885285 -3.701093319
y 1.827840255 -1.195586305 0.632253950
z 0.747568872 -0.442280341 0.305288531
μ [Debye] 9.575205726

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -346.80929338 Eh
Dispersion correction -0.01811728 Eh
Final Single Point Energy -346.82741066 Eh
CPCM Dielectric -0.13460551 Eh
Nuclear Repulsion 317.32184321 Eh

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