GENERAL INFO

Title: opt_freq_neutral_11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/427784
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
C1 C2 1.503035
C1 H11 1.088268
C1 H12 1.090364
C1 H13 1.090458
C2 C10 1.388127
C2 C3 1.394413
C3 H14 1.082902
C3 C4 1.386364
C4 H15 1.081200
C4 C5 1.385651
C5 C6 1.389759
C5 H16 1.080141
C6 C7 1.484069
C6 C10 1.393671
C7 O8 1.340780
C7 O9 1.214936
O8 H17 0.970739
C10 H18 1.080333

Solvation input

CPCM Dielectric -0.01986867253424Eh

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 -460.44110031699114 Eh
Nuclear Repulsion 488.95273411833574 Eh
Electronic Energy -949.38220561526111 Eh
One Electron Energy -1593.50551245605720 Eh
Two Electron Energy 644.12330684079609 Eh
Potential Energy -919.37979918535711 Eh
Kinetic Energy 458.93869886836592 Eh
Virial Ratio 2.00327364297744

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -8.434060108 6.994801363 -1.439258745
y -5.118872063 4.769056189 -0.349815874
z -0.039141839 0.049564558 0.010422720
μ [Debye] 3.764904397

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -460.44110032 Eh
Dispersion correction -0.02259677 Eh
Final Single Point Energy -460.46406582 Eh
CPCM Dielectric -0.01986867 Eh
Nuclear Repulsion 488.95273412 Eh
Zero point vibrational energy 0.14293972 Eh
Total enthalpy -460.31111278 Eh
Final Gibbs free energy -460.35539763 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
C1 C2 1.503035
C1 H11 1.088268
C1 H12 1.090364
C1 H13 1.090458
C2 C10 1.388127
C2 C3 1.394413
C3 H14 1.082902
C3 C4 1.386364
C4 H15 1.081200
C4 C5 1.385651
C5 C6 1.389759
C5 H16 1.080141
C6 C7 1.484069
C6 C10 1.393671
C7 O8 1.340780
C7 O9 1.214936
O8 H17 0.970739
C10 H18 1.080333

Solvation input

CPCM Dielectric -0.02283120087028Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Total SCF energy

Value Units
Total Energy -460.46784205104598 Eh
Nuclear Repulsion 488.80922477196395 Eh
Electronic Energy -949.26253237814001 Eh
One Electron Energy -1593.28728557923841 Eh
Two Electron Energy 644.02475320109841 Eh
Potential Energy -919.29638225992562 Eh
Kinetic Energy 458.82854020887959 Eh
Virial Ratio 2.00357279832990

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -8.434060108 6.971733640 -1.462326468
y -5.118872063 4.807697120 -0.311174943
z -0.039141839 0.050643324 0.011501485
μ [Debye] 3.800273488

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -460.46784205 Eh
Dispersion correction -0.02259677 Eh
Final Single Point Energy -460.49043882 Eh
CPCM Dielectric -0.0228312 Eh
Nuclear Repulsion 488.80922477 Eh

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