GENERAL INFO

Title: opt_freq_neutral_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/427812
Program: Orca 6.0.1 - RELEASE
Author: Renningholtz, Tim
Formula: C5H10O2
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 H10 1.089718
C1 H9 1.089407
C1 C2 1.524905
C1 H8 1.089407
C2 C4 1.534075
C2 C5 1.517445
C2 C3 1.534086
C3 H11 1.089904
C3 H13 1.090494
C3 H12 1.088422
C4 H14 1.090482
C4 H16 1.088416
C4 H15 1.089920
C5 O7 1.213422
C5 O6 1.343090
O6 H17 0.970623

Solvation input

CPCM Dielectric -0.01790681414328Eh

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 -347.24469895126776 Eh
Nuclear Repulsion 330.18471632593770 Eh
Electronic Energy -677.41920529128811 Eh
One Electron Energy -1125.41583570474404 Eh
Two Electron Energy 447.99663041345588 Eh
Potential Energy -693.27603561784360 Eh
Kinetic Energy 346.03133666657584 Eh
Virial Ratio 2.00350650983342

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -8.386679708 7.797916934 -0.588762774
y 1.620603174 -1.359709844 0.260893331
z -0.238507496 -0.601823833 -0.840331329
μ [Debye] 2.691023134

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -347.24469895 Eh
Dispersion correction -0.01691421 Eh
Final Single Point Energy -347.2619685 Eh
CPCM Dielectric -0.01790681 Eh
Nuclear Repulsion 330.18471633 Eh
Zero point vibrational energy 0.14605574 Eh
Total enthalpy -347.10664262 Eh
Final Gibbs free energy -347.14768481 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 H10 1.089718
C1 H9 1.089407
C1 C2 1.524905
C1 H8 1.089407
C2 C4 1.534075
C2 C5 1.517445
C2 C3 1.534086
C3 H11 1.089904
C3 H13 1.090494
C3 H12 1.088422
C4 H14 1.090482
C4 H16 1.088416
C4 H15 1.089920
C5 O7 1.213422
C5 O6 1.343090
O6 H17 0.970623

Solvation input

CPCM Dielectric -0.02098019595749Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Total SCF energy

Value Units
Total Energy -347.26837066516481 Eh
Nuclear Repulsion 330.17095298420759 Eh
Electronic Energy -677.42608376928661 Eh
One Electron Energy -1125.43827042301064 Eh
Two Electron Energy 448.01218665372397 Eh
Potential Energy -693.23460921389415 Eh
Kinetic Energy 345.96623854872939 Eh
Virial Ratio 2.00376375487359

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -8.386679708 7.816399254 -0.570280454
y 1.620603174 -1.355775422 0.264827753
z -0.238507496 -0.644515801 -0.883023298
μ [Debye] 2.755341483

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -347.26837067 Eh
Dispersion correction -0.01691421 Eh
Final Single Point Energy -347.28528487 Eh
CPCM Dielectric -0.0209802 Eh
Nuclear Repulsion 330.17095298 Eh

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