GENERAL INFO
| Title: | /high-field_ESIneg Indole3butyricAcid_C19 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495202 |
| 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 | 1.249543 |
| O2 | C15 | 1.245005 |
| N3 | C9 | 1.383994 |
| N3 | C8 | 1.368021 |
| N3 | H23 | 0.999902 |
| C4 | H16 | 1.096117 |
| C4 | H17 | 1.093490 |
| C4 | C7 | 1.527656 |
| C4 | C5 | 1.498467 |
| C5 | C9 | 1.358919 |
| C5 | C6 | 1.441188 |
| C6 | C11 | 1.397199 |
| C6 | C8 | 1.410199 |
| C7 | H19 | 1.098448 |
| C7 | H18 | 1.090839 |
| C7 | C10 | 1.524658 |
| C8 | C12 | 1.393222 |
| C9 | H20 | 1.077820 |
| C10 | H21 | 1.094415 |
| C10 | C15 | 1.563253 |
| C10 | H22 | 1.093313 |
| C11 | C13 | 1.380404 |
| C11 | H24 | 1.083287 |
| C12 | C14 | 1.380628 |
| C12 | H25 | 1.083898 |
| C13 | C14 | 1.402727 |
| C13 | H26 | 1.083205 |
| C14 | H27 | 1.083499 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -669.82916438653513 | Eh |
| Nuclear Repulsion | 919.62385484546212 | Eh |
| Electronic Energy | -1589.45301956117669 | Eh |
| One Electron Energy | -2749.47849457712846 | Eh |
| Two Electron Energy | 1160.02547501595177 | Eh |
| Potential Energy | -1336.91778813943051 | Eh |
| Kinetic Energy | 667.08862375289539 | Eh |
| Virial Ratio | 2.00410821071752 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.491381203 | 2.449485920 | 5.940867124 |
| y | -1.417606400 | 2.351583409 | 0.933977009 |
| z | 4.875583222 | -2.249510071 | 2.626073151 |
| μ [Debye] | 16.679788111 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -669.82916439 | Eh |
| Dispersion correction | -0.01054305 | Eh |
| Final Single Point Energy | -669.84431086 | Eh |
| Nuclear Repulsion | 919.62385485 | Eh |
| Zero point vibrational energy | 0.21846232 | Eh |
| Total enthalpy | -669.61196749 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.01767644 | Eh |
| Rotational entropy | 0.01539477 | Eh |
| Translational entropy | 0.01986865 | Eh |
| Final entropy | 0.05293986 | Eh |
| Final Gibbs free energy | -669.66490735 | Eh |
Report data
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