GENERAL INFO

Title: opt_freq_anion_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/427814
Program: Orca 6.0.1 - RELEASE
Author: Renningholtz, Tim
Formula: C8H13O2
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
O1 C2 1.261652
C2 C3 1.548586
C2 O10 1.261516
C3 C5 1.533127
C3 C9 1.533103
C3 C4 1.533185
C4 H11 1.091047
C4 H13 1.091357
C4 H12 1.091057
C5 C6 1.526237
C5 H15 1.094810
C5 H14 1.089517
C6 C7 1.525876
C6 H17 1.093581
C6 H16 1.091659
C7 H18 1.091668
C7 C8 1.525976
C7 H19 1.094724
C8 H21 1.091674
C8 H20 1.093587
C8 C9 1.526403
C9 H22 1.089517
C9 H23 1.094746

Solvation input

CPCM Dielectric -0.12167920995813Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -463.58689108837234 Eh
Nuclear Repulsion 577.06447941631438 Eh
Electronic Energy -1040.53668468371438 Eh
One Electron Energy -1787.60349773784651 Eh
Two Electron Energy 747.06681305413213 Eh
Potential Energy -925.54292067396989 Eh
Kinetic Energy 461.95602958559755 Eh
Virial Ratio 2.00353033924947

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 8.073685757 -4.833164244 3.240521513
y -3.931523191 2.378550586 -1.552972605
z -7.139150693 4.324421009 -2.814729683
μ [Debye] 11.602244826

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -463.58689109 Eh
Dispersion correction -0.03156075 Eh
Final Single Point Energy -463.62117686 Eh
CPCM Dielectric -0.12167921 Eh
Nuclear Repulsion 577.06447942 Eh
Zero point vibrational energy 0.20014229 Eh
Total enthalpy -463.4106263 Eh
Final Gibbs free energy -463.45477453 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
O1 C2 1.261652
C2 C3 1.548586
C2 O10 1.261516
C3 C5 1.533127
C3 C9 1.533103
C3 C4 1.533185
C4 H11 1.091047
C4 H13 1.091357
C4 H12 1.091057
C5 C6 1.526237
C5 H15 1.094810
C5 H14 1.089517
C6 C7 1.525876
C6 H17 1.093581
C6 H16 1.091659
C7 H18 1.091668
C7 C8 1.525976
C7 H19 1.094724
C8 H21 1.091674
C8 H20 1.093587
C8 C9 1.526403
C9 H22 1.089517
C9 H23 1.094746

Solvation input

CPCM Dielectric -0.13384196526062Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Total SCF energy

Value Units
Total Energy -463.62034615790128 Eh
Nuclear Repulsion 575.51306532074568 Eh
Electronic Energy -1039.00643947297067 Eh
One Electron Energy -1784.72215168096568 Eh
Two Electron Energy 745.71571220799513 Eh
Potential Energy -925.53440733889488 Eh
Kinetic Energy 461.91406118099360 Eh
Virial Ratio 2.00369394465400

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 8.073685757 -4.821572361 3.252113396
y -3.931523191 2.367723258 -1.563799933
z -7.139150693 4.300730887 -2.838419805
μ [Debye] 11.669687428

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -463.62034616 Eh
Dispersion correction -0.03156075 Eh
Final Single Point Energy -463.65190691 Eh
CPCM Dielectric -0.13384197 Eh
Nuclear Repulsion 575.51306532 Eh

Report data Creative Commons License
This HTML file Creative Commons License