GENERAL INFO

Title: opt_freq_neutral_4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/427804
Program: Orca 6.0.1 - RELEASE
Author: Renningholtz, Tim
Formula: C8H16O2
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 H12 1.091630
C1 H13 1.091615
C1 H11 1.090510
C1 C2 1.522706
C2 C3 1.523537
C2 H15 1.093246
C2 H14 1.093231
C3 C4 1.523238
C3 H16 1.094643
C3 H17 1.093964
C4 H19 1.092745
C4 H18 1.091899
C4 C5 1.531331
C5 C6 1.531689
C5 H20 1.090309
C5 C8 1.508153
C6 C7 1.522566
C6 H22 1.091739
C6 H21 1.090830
C7 H23 1.091075
C7 H25 1.089798
C7 H24 1.091649
C8 O10 1.214152
C8 O9 1.342112
O9 H26 0.971660

Solvation input

CPCM Dielectric -0.01891000393130Eh

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 -465.24602087366901 Eh
Nuclear Repulsion 560.81105917437753 Eh
Electronic Energy -1026.04663172750406 Eh
One Electron Energy -1742.14815152876849 Eh
Two Electron Energy 716.10151980126443 Eh
Potential Energy -928.82932362139309 Eh
Kinetic Energy 463.58330274772413 Eh
Virial Ratio 2.00358666525755

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 7.164747282 -7.203254303 -0.038507021
y 5.187105339 -5.132540783 0.054564556
z 5.081055054 -4.071881754 1.009173300
μ [Debye] 2.570725328

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -465.24602087 Eh
Dispersion correction -0.02650415 Eh
Final Single Point Energy -465.27282568 Eh
CPCM Dielectric -0.01891 Eh
Nuclear Repulsion 560.81105917 Eh
Zero point vibrational energy 0.23225896 Eh
Total enthalpy -465.0271483 Eh
Final Gibbs free energy -465.07833945 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 H12 1.091630
C1 H13 1.091615
C1 H11 1.090510
C1 C2 1.522706
C2 C3 1.523537
C2 H15 1.093246
C2 H14 1.093231
C3 C4 1.523238
C3 H16 1.094643
C3 H17 1.093964
C4 H19 1.092745
C4 H18 1.091899
C4 C5 1.531331
C5 C6 1.531689
C5 H20 1.090309
C5 C8 1.508153
C6 C7 1.522566
C6 H22 1.091739
C6 H21 1.090830
C7 H23 1.091075
C7 H25 1.089798
C7 H24 1.091649
C8 O10 1.214152
C8 O9 1.342112
O9 H26 0.971660

Solvation input

CPCM Dielectric -0.02140804186786Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Total SCF energy

Value Units
Total Energy -465.27811320304357 Eh
Nuclear Repulsion 560.96713157907288 Eh
Electronic Energy -1026.23234230740923 Eh
One Electron Energy -1742.50932296940664 Eh
Two Electron Energy 716.27698066199741 Eh
Potential Energy -928.77203733150327 Eh
Kinetic Energy 463.49392412845964 Eh
Virial Ratio 2.00384943357767

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 7.164747282 -7.220132901 -0.055385619
y 5.187105339 -5.171813672 0.015291666
z 5.081055054 -4.049088816 1.031966238
μ [Debye] 2.627112354

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -465.2781132 Eh
Dispersion correction -0.02650415 Eh
Final Single Point Energy -465.30461735 Eh
CPCM Dielectric -0.02140804 Eh
Nuclear Repulsion 560.96713158 Eh

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