GENERAL INFO
| Title: | /Kinetics_Simulations/Prot_IPA_and_Zwitterionic_Hum_Ag/DFT IPA_Prot_3mer |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/254904 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C9H25O3 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C5 | 1.514497 |
| C1 | H4 | 1.092442 |
| C1 | H2 | 1.089982 |
| C1 | H3 | 1.089633 |
| C5 | C7 | 1.513269 |
| C5 | O11 | 1.456633 |
| C5 | H6 | 1.091453 |
| C7 | H9 | 1.092647 |
| C7 | H8 | 1.089529 |
| C7 | H10 | 1.089080 |
| O11 | H12 | 0.959556 |
| C13 | C17 | 1.509691 |
| C13 | H15 | 1.091140 |
| C13 | H14 | 1.089071 |
| C13 | H16 | 1.088843 |
| C17 | C19 | 1.512084 |
| C17 | O23 | 1.479627 |
| C17 | H18 | 1.089818 |
| C19 | H22 | 1.090849 |
| C19 | H20 | 1.090104 |
| C19 | H21 | 1.089490 |
| O23 | H25 | 1.027791 |
| O23 | H24 | 1.025360 |
| C26 | C30 | 1.514670 |
| C26 | H28 | 1.092312 |
| C26 | H29 | 1.090146 |
| C26 | H27 | 1.089655 |
| C30 | C32 | 1.513396 |
| C30 | O36 | 1.456294 |
| C30 | H31 | 1.091054 |
| C32 | H34 | 1.092835 |
| C32 | H33 | 1.089490 |
| C32 | H35 | 1.088918 |
| O36 | H37 | 0.959179 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -583.55808301 | Eh |
| Nuclear Repulsion | 798.21799861 | Eh |
| Electronic Energy | -1381.77608162 | Eh |
| One Electron Energy | -2361.94748909 | Eh |
| Two Electron Energy | 980.17140747 | Eh |
| Potential Energy | -1164.28910223 | Eh |
| Kinetic Energy | 580.73101921 | Eh |
| Virial Ratio | 2.00486811 | |
| Dispersion correction | -0.014508406 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.16852 | 0.37882 | 0.21030 |
| y | 0.01389 | 0.22090 | 0.23479 |
| z | -0.61053 | 1.05756 | 0.44703 |
| μ [Debye] | 1.39032 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -583.55808301 | Eh |
| Final Single Point Energy | -583.57323836 | |
| Nuclear Repulsion | 798.21799861 | Eh |
| Zero point vibrational energy | 0.34156769 | Eh |
| Dispersion correction | -0.014508406 | Eh |
| Total enthalpy | -583.2112727 | Eh |
| Final Gibbs free energy | -583.27843397 | Eh |
Report data
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