GENERAL INFO

Title: opt_freq_anion_4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/427802
Program: Orca 6.0.1 - RELEASE
Author: Renningholtz, Tim
Formula: C8H15O2
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 H12 1.091724
C1 H13 1.091643
C1 H11 1.090620
C1 C2 1.522773
C2 C3 1.523566
C2 H15 1.093425
C2 H14 1.093448
C3 C4 1.523393
C3 H16 1.094410
C3 H17 1.094477
C4 H19 1.093467
C4 H18 1.093613
C4 C5 1.529178
C5 H20 1.092437
C5 C8 1.532942
C5 C6 1.529262
C6 H21 1.092473
C6 C7 1.523076
C6 H22 1.092417
C7 H23 1.091553
C7 H25 1.090356
C7 H24 1.091575
C8 O9 1.263143
C8 O10 1.261835

Solvation input

CPCM Dielectric -0.13503820274992Eh

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 -464.78030605319037 Eh
Nuclear Repulsion 546.28170839943789 Eh
Electronic Energy -1010.93484232285437 Eh
One Electron Energy -1726.87097301442191 Eh
Two Electron Energy 715.93613069156754 Eh
Potential Energy -927.88549191982895 Eh
Kinetic Energy 463.10518586663858 Eh
Virial Ratio 2.00361714840964

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 8.544452799 -6.025541848 2.518910951
y 7.410269771 -4.207992829 3.202276943
z 5.363833562 -3.319934838 2.043898723
μ [Debye] 11.585974781

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -464.78030605 Eh
Dispersion correction -0.02778893 Eh
Final Single Point Energy -464.81558615 Eh
CPCM Dielectric -0.1350382 Eh
Nuclear Repulsion 546.2817084 Eh
Zero point vibrational energy 0.21950973 Eh
Total enthalpy -464.58303784 Eh
Final Gibbs free energy -464.63340129 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 H12 1.091724
C1 H13 1.091643
C1 H11 1.090620
C1 C2 1.522773
C2 C3 1.523566
C2 H15 1.093425
C2 H14 1.093448
C3 C4 1.523393
C3 H16 1.094410
C3 H17 1.094477
C4 H19 1.093467
C4 H18 1.093613
C4 C5 1.529178
C5 H20 1.092437
C5 C8 1.532942
C5 C6 1.529262
C6 H21 1.092473
C6 C7 1.523076
C6 H22 1.092417
C7 H23 1.091553
C7 H25 1.090356
C7 H24 1.091575
C8 O9 1.263143
C8 O10 1.261835

Solvation input

CPCM Dielectric -0.13568004245694Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Total SCF energy

Value Units
Total Energy -464.81932027196814 Eh
Nuclear Repulsion 546.43575267349024 Eh
Electronic Energy -1011.12770075082040 Eh
One Electron Energy -1727.49065870820323 Eh
Two Electron Energy 716.36295795738283 Eh
Potential Energy -927.90495177141418 Eh
Kinetic Energy 463.08563149944604 Eh
Virial Ratio 2.00374377578270

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 8.544452799 -6.020940463 2.523512336
y 7.410269771 -4.186201737 3.224068034
z 5.363833562 -3.301876001 2.061957561
μ [Debye] 11.651974140

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -464.81932027 Eh
Dispersion correction -0.02778893 Eh
Final Single Point Energy -464.8471092 Eh
CPCM Dielectric -0.13568004 Eh
Nuclear Repulsion 546.43575267 Eh

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