GENERAL INFO

Title: opt_freq_neutral_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/427816
Program: Orca 6.0.1 - RELEASE
Author: Renningholtz, Tim
Formula: C8H14O2
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 1.342373
O1 H11 0.970849
C2 C3 1.519764
C2 O10 1.213757
C3 C5 1.533051
C3 C9 1.535254
C3 C4 1.535922
C4 H14 1.089730
C4 H12 1.089770
C4 H13 1.090374
C5 C6 1.526784
C5 H16 1.092919
C5 H15 1.089815
C6 C7 1.526031
C6 H18 1.093014
C6 H17 1.091039
C7 H19 1.091186
C7 C8 1.525975
C7 H20 1.094304
C8 H22 1.090899
C8 H21 1.094429
C8 C9 1.525767
C9 H23 1.088966
C9 H24 1.093107

Solvation input

CPCM Dielectric -0.01742132053565Eh

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 -464.04837433859279 Eh
Nuclear Repulsion 591.28406564981310 Eh
Electronic Energy -1055.32206227822098 Eh
One Electron Energy -1802.01195967808599 Eh
Two Electron Energy 746.68989739986489 Eh
Potential Energy -926.46699411948589 Eh
Kinetic Energy 462.41861978089304 Eh
Virial Ratio 2.00352441378436

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 6.243763185 -6.069804742 0.173958443
y -3.689529052 2.657109869 -1.032419183
z -5.218870724 5.113596983 -0.105273741
μ [Debye] 2.674611062

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -464.04837434 Eh
Dispersion correction -0.03002146 Eh
Final Single Point Energy -464.07880854 Eh
CPCM Dielectric -0.01742132 Eh
Nuclear Repulsion 591.28406565 Eh
Zero point vibrational energy 0.2129515 Eh
Total enthalpy -463.85510831 Eh
Final Gibbs free energy -463.8998517 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 1.342373
O1 H11 0.970849
C2 C3 1.519764
C2 O10 1.213757
C3 C5 1.533051
C3 C9 1.535254
C3 C4 1.535922
C4 H14 1.089730
C4 H12 1.089770
C4 H13 1.090374
C5 C6 1.526784
C5 H16 1.092919
C5 H15 1.089815
C6 C7 1.526031
C6 H18 1.093014
C6 H17 1.091039
C7 H19 1.091186
C7 C8 1.525975
C7 H20 1.094304
C8 H22 1.090899
C8 H21 1.094429
C8 C9 1.525767
C9 H23 1.088966
C9 H24 1.093107

Solvation input

CPCM Dielectric -0.02057810751624Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Total SCF energy

Value Units
Total Energy -464.07931743311951 Eh
Nuclear Repulsion 591.02843223234038 Eh
Electronic Energy -1055.09428325696740 Eh
One Electron Energy -1801.52726924542662 Eh
Two Electron Energy 746.43298598845922 Eh
Potential Energy -926.40467506902633 Eh
Kinetic Energy 462.32535763590676 Eh
Virial Ratio 2.00379377805747

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 6.243763185 -6.095277363 0.148485822
y -3.689529052 2.628632866 -1.060896186
z -5.218870724 5.148970144 -0.069900579
μ [Debye] 2.728658746

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -464.07931743 Eh
Dispersion correction -0.03002146 Eh
Final Single Point Energy -464.10933889 Eh
CPCM Dielectric -0.02057811 Eh
Nuclear Repulsion 591.02843223 Eh

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