GENERAL INFO

Title: opt_freq_anion_9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/427774
Program: Orca 6.0.1 - RELEASE
Author: Renningholtz, Tim
Formula: C8H7O2
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 1.259932
C2 C3 1.514582
C2 O10 1.258502
C3 C9 1.391587
C3 C4 1.398875
C4 C5 1.505046
C4 C6 1.393037
C5 H11 1.089439
C5 H13 1.088758
C5 H12 1.090294
C6 C7 1.387390
C6 H14 1.082898
C7 C8 1.387219
C7 H15 1.081867
C8 C9 1.386572
C8 H16 1.081619
C9 H17 1.082228

Solvation input

CPCM Dielectric -0.12205156945946Eh

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 -459.97846540996960 Eh
Nuclear Repulsion 484.57501763494855 Eh
Electronic Energy -944.43933972449452 Eh
One Electron Energy -1597.75207785768339 Eh
Two Electron Energy 653.31273813318887 Eh
Potential Energy -918.44780224890940 Eh
Kinetic Energy 458.46933683893980 Eh
Virial Ratio 2.00329166740231

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 2.000351468 0.998958682 2.999310150
y -7.972244857 3.981208419 -3.991036439
z -0.040597913 0.062218961 0.021621048
μ [Debye] 12.689836006

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -459.97846541 Eh
Dispersion correction -0.02443434 Eh
Final Single Point Energy -460.00663521 Eh
CPCM Dielectric -0.12205157 Eh
Nuclear Repulsion 484.57501763 Eh
Zero point vibrational energy 0.13053139 Eh
Total enthalpy -459.86662115 Eh
Final Gibbs free energy -459.90948895 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 1.259932
C2 C3 1.514582
C2 O10 1.258502
C3 C9 1.391587
C3 C4 1.398875
C4 C5 1.505046
C4 C6 1.393037
C5 H11 1.089439
C5 H13 1.088758
C5 H12 1.090294
C6 C7 1.387390
C6 H14 1.082898
C7 C8 1.387219
C7 H15 1.081867
C8 C9 1.386572
C8 H16 1.081619
C9 H17 1.082228

Solvation input

CPCM Dielectric -0.13360833108746Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Total SCF energy

Value Units
Total Energy -460.00710275059259 Eh
Nuclear Repulsion 484.22822094305667 Eh
Electronic Energy -944.10941623181373 Eh
One Electron Energy -1597.21578352354732 Eh
Two Electron Energy 653.10636729173359 Eh
Potential Energy -918.42755193187054 Eh
Kinetic Energy 458.42044918127795 Eh
Virial Ratio 2.00346113174521

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 2.000351468 1.039437275 3.039788744
y -7.972244857 3.953904782 -4.018340075
z -0.040597913 0.057938766 0.017340853
μ [Debye] 12.807149640

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -460.00710275 Eh
Dispersion correction -0.02443434 Eh
Final Single Point Energy -460.03153709 Eh
CPCM Dielectric -0.13360833 Eh
Nuclear Repulsion 484.22822094 Eh

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