GENERAL INFO
| Title: | /high-field_ESIneg Indole3butyricAcid_C11 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495200 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Haack, Alexander: Ieritano, Christian |
| Formula: | C12H12NO2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C15 | 1.248058 |
| O2 | C15 | 1.246578 |
| N3 | H23 | 0.999893 |
| N3 | C9 | 1.382525 |
| N3 | C8 | 1.369027 |
| C4 | C5 | 1.496104 |
| C4 | H16 | 1.094289 |
| C4 | H17 | 1.095770 |
| C4 | C7 | 1.532455 |
| C5 | C6 | 1.440739 |
| C5 | C9 | 1.358806 |
| C6 | C11 | 1.397783 |
| C6 | C8 | 1.409431 |
| C7 | H18 | 1.091414 |
| C7 | H19 | 1.094643 |
| C7 | C10 | 1.519387 |
| C8 | C12 | 1.393783 |
| C9 | H20 | 1.078836 |
| C10 | H21 | 1.093809 |
| C10 | H22 | 1.097669 |
| C10 | C15 | 1.560921 |
| C11 | C13 | 1.379246 |
| C11 | H24 | 1.083195 |
| C12 | H25 | 1.083784 |
| C12 | C14 | 1.379680 |
| C13 | C14 | 1.403342 |
| C13 | H26 | 1.082938 |
| C14 | H27 | 1.083367 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -669.83022217789312 | Eh |
| Nuclear Repulsion | 898.08930029187241 | Eh |
| Electronic Energy | -1567.91952317779464 | Eh |
| One Electron Energy | -2705.81385953856443 | Eh |
| Two Electron Energy | 1137.89433636076978 | Eh |
| Potential Energy | -1336.91638537783774 | Eh |
| Kinetic Energy | 667.08616319994474 | Eh |
| Virial Ratio | 2.00411350006839 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.227521362 | 2.289827975 | 7.517349337 |
| y | -2.191798944 | 2.961356886 | 0.769557942 |
| z | 3.066298292 | -0.341828276 | 2.724470016 |
| μ [Debye] | 20.417695091 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -669.83022218 | Eh |
| Dispersion correction | -0.01008687 | Eh |
| Final Single Point Energy | -669.84232573 | Eh |
| Nuclear Repulsion | 898.08930029 | Eh |
| Zero point vibrational energy | 0.21813391 | Eh |
| Total enthalpy | -669.61001082 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.01882183 | Eh |
| Rotational entropy | 0.01553037 | Eh |
| Translational entropy | 0.01986865 | Eh |
| Final entropy | 0.05422085 | Eh |
| Final Gibbs free energy | -669.66423168 | Eh |
Report data
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