GENERAL INFO

Title: opt_freq_neutral_9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/427776
Program: Orca 6.0.1 - RELEASE
Author: Renningholtz, Tim
Formula: C8H8O2
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 0

Bond distances

Atom1 Atom2 Distance
O1 C2 1.344217
O1 H11 0.970753
C2 C3 1.485359
C2 O10 1.213609
C3 C9 1.395170
C3 C4 1.402967
C4 C5 1.503458
C4 C6 1.392754
C5 H12 1.088484
C5 H13 1.089326
C5 H14 1.088133
C6 C7 1.385881
C6 H15 1.082012
C7 C8 1.387136
C7 H16 1.081706
C8 C9 1.382952
C8 H17 1.080854
C9 H18 1.079671

Solvation input

CPCM Dielectric -0.01806674753580Eh

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 -460.43690443169072 Eh
Nuclear Repulsion 498.90086090708775 Eh
Electronic Energy -959.32752485920628 Eh
One Electron Energy -1613.52759367170620 Eh
Two Electron Energy 654.20006881249992 Eh
Potential Energy -919.37827811164118 Eh
Kinetic Energy 458.94137367995046 Eh
Virial Ratio 2.00325865314724

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 0.714660120 0.179231668 0.893891787
y -5.378933183 5.245267227 -0.133665956
z -0.502500465 0.124322803 -0.378177661
μ [Debye] 2.490349156

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -460.43690443 Eh
Dispersion correction -0.02338945 Eh
Final Single Point Energy -460.46100876 Eh
CPCM Dielectric -0.01806675 Eh
Nuclear Repulsion 498.90086091 Eh
Zero point vibrational energy 0.14339122 Eh
Total enthalpy -460.30799088 Eh
Final Gibbs free energy -460.35096904 Eh

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 C2 1.344217
O1 H11 0.970753
C2 C3 1.485359
C2 O10 1.213609
C3 C9 1.395170
C3 C4 1.402967
C4 C5 1.503458
C4 C6 1.392754
C5 H12 1.088484
C5 H13 1.089326
C5 H14 1.088133
C6 C7 1.385881
C6 H15 1.082012
C7 C8 1.387136
C7 H16 1.081706
C8 C9 1.382952
C8 H17 1.080854
C9 H18 1.079671

Solvation input

CPCM Dielectric -0.02227713960692Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Total SCF energy

Value Units
Total Energy -460.46412661930214 Eh
Nuclear Repulsion 498.49091338256585 Eh
Electronic Energy -958.94063010610807 Eh
One Electron Energy -1612.76716136376353 Eh
Two Electron Energy 653.82653125765546 Eh
Potential Energy -919.29003123856705 Eh
Kinetic Energy 458.82590461926486 Eh
Virial Ratio 2.00357046536288

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 0.714660120 0.202201420 0.916861540
y -5.378933183 5.290648215 -0.088284969
z -0.502500465 0.103488278 -0.399012187
μ [Debye] 2.551489250

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -460.46412662 Eh
Dispersion correction -0.02338945 Eh
Final Single Point Energy -460.48751607 Eh
CPCM Dielectric -0.02227714 Eh
Nuclear Repulsion 498.49091338 Eh

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