GENERAL INFO

Title: /high-field_APCI Butanone_protonate_C4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495059
Program: Orca 6.0.1 - RELEASE
Author: Haack, Alexander: Ieritano, Christian
Formula: C4H9O
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
O1 H14 0.970076
O1 C3 1.272003
C2 C4 1.549328
C2 H7 1.091957
C2 H6 1.090195
C2 C3 1.472300
C3 C5 1.464137
C4 H10 1.087336
C4 H8 1.088473
C4 H9 1.089035
C5 H11 1.089077
C5 H13 1.098391
C5 H12 1.086539

Total SCF energy

Value Units
Total Energy -232.82562820938705 Eh
Nuclear Repulsion 187.96826604390688 Eh
Electronic Energy -420.79389507539986 Eh
One Electron Energy -677.29556666258111 Eh
Two Electron Energy 256.50167158718125 Eh
Potential Energy -464.57570805727181 Eh
Kinetic Energy 231.75007984788476 Eh
Virial Ratio 2.00464098377963

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -2.641946792 2.602988925 -0.038957866
y 3.459878458 -3.477148811 -0.017270352
z 0.996190657 -1.383042843 -0.386852185
μ [Debye] 0.989248038

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -232.82562821 Eh
Dispersion correction -0.0032937 Eh
Final Single Point Energy -232.83008827 Eh
Nuclear Repulsion 187.96826604 Eh
Zero point vibrational energy 0.12652977 Eh
Total enthalpy -232.69602723 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00651481 Eh
Rotational entropy 0.01223424 Eh
Translational entropy 0.01842776 Eh
Final entropy 0.0371768 Eh
Final Gibbs free energy -232.73320403 Eh

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