GENERAL INFO

Title: opt_freq_neutral_6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/427744
Program: Orca 6.0.0 - 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 H8 1.089359
C1 H9 1.091330
C1 H10 1.089824
C1 C2 1.523819
C2 C3 1.525946
C2 H11 1.090848
C2 H12 1.091971
C3 H13 1.091438
C3 C5 1.511995
C3 C4 1.533630
C4 H16 1.089024
C4 H14 1.089975
C4 H15 1.089171
C5 O7 1.202495
C5 O6 1.352225
O6 H17 0.968248

Total SCF energy

Value Units
Total Energy -347.23694503935803 Eh
Nuclear Repulsion 321.98043126925381 Eh
Electronic Energy -669.21737568309049 Eh
One Electron Energy -1108.96002245937962 Eh
Two Electron Energy 439.74264677628912 Eh
Potential Energy -693.28062788401473 Eh
Kinetic Energy 346.04368284465670 Eh
Virial Ratio 2.00344829931554

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -6.154597779 6.201598632 0.047000853
y 3.963658875 -3.784333529 0.179325346
z -3.070722234 2.469294610 -0.601427623
μ [Debye] 1.599681427

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -347.23694504 Eh
Dispersion correction -0.01580657 Eh
Final Single Point Energy -347.25275162 Eh
Nuclear Repulsion 321.98043127 Eh
Zero point vibrational energy 0.14781869 Eh
Total enthalpy -347.09563704 Eh
Final Gibbs free energy -347.13729872 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 H8 1.089359
C1 H9 1.091330
C1 H10 1.089824
C1 C2 1.523819
C2 C3 1.525946
C2 H11 1.090848
C2 H12 1.091971
C3 H13 1.091438
C3 C5 1.511995
C3 C4 1.533630
C4 H16 1.089024
C4 H14 1.089975
C4 H15 1.089171
C5 O7 1.202495
C5 O6 1.352225
O6 H17 0.968248

Total SCF energy

Value Units
Total Energy -347.25939762631066 Eh
Nuclear Repulsion 321.98034352857485 Eh
Electronic Energy -669.23973972151975 Eh
One Electron Energy -1109.00862030503549 Eh
Two Electron Energy 439.76888058351574 Eh
Potential Energy -693.25271221046091 Eh
Kinetic Energy 345.99331458415020 Eh
Virial Ratio 2.00365927024828

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -6.154597779 6.199151819 0.044554040
y 3.963658875 -3.782405306 0.181253569
z -3.070722234 2.468068105 -0.602654128
μ [Debye] 1.603610502

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -347.25939763 Eh
Dispersion correction -0.01580657 Eh
Final Single Point Energy -347.2752042 Eh
Nuclear Repulsion 321.98034353 Eh

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