GENERAL INFO

Title: /DFT/IPA IPA_solvent
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485188
Program: Orca 6.0.1 - RELEASE
Author: McLachlan, Dawson
Formula: C3H8O
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3BJ )

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 H4 1.094999
C1 H3 1.090905
C1 H2 1.092541
C1 C5 1.523381
C5 H12 1.093301
C5 C6 1.523396
C5 O10 1.427134
C6 H7 1.090908
C6 H8 1.094992
C6 H9 1.092543
O10 H11 0.960307

Total SCF energy

Value Units
Total Energy -194.50712183779376 Eh
Nuclear Repulsion 135.28313224150685 Eh
Electronic Energy -329.79025529156542 Eh
One Electron Energy -530.49435763937277 Eh
Two Electron Energy 200.70410234780735 Eh
Potential Energy -388.26328098118404 Eh
Kinetic Energy 193.75615914339028 Eh
Virial Ratio 2.00387581327852

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -0.924795953 0.574953264 -0.349842689
y -3.736474182 3.195269765 -0.541204417
z 0.001006220 -0.001276393 -0.000270172
μ [Debye] 1.638015176

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -194.50712184 Eh
Dispersion correction -0.01272749 Eh
Final Single Point Energy -194.52429629 Eh
Nuclear Repulsion 135.28313224 Eh
Zero point vibrational energy 0.10873377 Eh
Total enthalpy -194.40913046 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0041554 Eh
Rotational entropy 0.01159235 Eh
Translational entropy 0.01815004 Eh
Final entropy 0.03389779 Eh
Final Gibbs free energy -194.44302825 Eh

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