GENERAL INFO

Title: opt_freq_anion_11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/427782
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
C1 H12 1.090445
C1 H13 1.090883
C1 H11 1.088560
C1 C2 1.504053
C2 C10 1.389624
C2 C3 1.394001
C3 H14 1.083190
C3 C4 1.385952
C4 C5 1.388247
C4 H15 1.081947
C5 H16 1.080091
C5 C6 1.389658
C6 C10 1.393016
C6 C7 1.520219
C7 O8 1.259619
C7 O9 1.259070
C10 H17 1.081308

Solvation input

CPCM Dielectric -0.12487018252082Eh

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 -459.98381348975607 Eh
Nuclear Repulsion 474.67895666449630 Eh
Electronic Energy -934.54617753875209 Eh
One Electron Energy -1577.64492398604079 Eh
Two Electron Energy 643.09874644728870 Eh
Potential Energy -918.44476270787845 Eh
Kinetic Energy 458.46094921812232 Eh
Virial Ratio 2.00332168808321

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -12.205825039 6.800671867 -5.405153172
y 2.131804671 0.093875141 2.225679812
z 1.492357405 -0.351988094 1.140369311
μ [Debye] 15.138060684

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -459.98381349 Eh
Dispersion correction -0.02357743 Eh
Final Single Point Energy -460.00943246 Eh
CPCM Dielectric -0.12487018 Eh
Nuclear Repulsion 474.67895666 Eh
Zero point vibrational energy 0.13027835 Eh
Total enthalpy -459.86950685 Eh
Final Gibbs free energy -459.91288257 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 1.090445
C1 H13 1.090883
C1 H11 1.088560
C1 C2 1.504053
C2 C10 1.389624
C2 C3 1.394001
C3 H14 1.083190
C3 C4 1.385952
C4 C5 1.388247
C4 H15 1.081947
C5 H16 1.080091
C5 C6 1.389658
C6 C10 1.393016
C6 C7 1.520219
C7 O8 1.259619
C7 O9 1.259070
C10 H17 1.081308

Solvation input

CPCM Dielectric -0.13492729648129Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Total SCF energy

Value Units
Total Energy -460.01117899287675 Eh
Nuclear Repulsion 474.62898060663463 Eh
Electronic Energy -934.51335345658322 Eh
One Electron Energy -1577.72361011269891 Eh
Two Electron Energy 643.21025665611569 Eh
Potential Energy -918.43345901996349 Eh
Kinetic Energy 458.42228002708674 Eh
Virial Ratio 2.00346601601845

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -12.205825039 6.749494349 -5.456330689
y 2.131804671 0.123949445 2.255754116
z 1.492357405 -0.337211634 1.155145772
μ [Debye] 15.291895530

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -460.01117899 Eh
Dispersion correction -0.02357743 Eh
Final Single Point Energy -460.03475642 Eh
CPCM Dielectric -0.1349273 Eh
Nuclear Repulsion 474.62898061 Eh

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