GENERAL INFO
| Title: | /high-field_ESIneg Indole3butyricAcid_C15 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495201 |
| 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 | 1.245498 |
| O2 | C15 | 1.253513 |
| N3 | C9 | 1.382205 |
| N3 | H23 | 0.999596 |
| N3 | C8 | 1.371218 |
| C4 | C5 | 1.500235 |
| C4 | C7 | 1.536486 |
| C4 | H17 | 1.093107 |
| C4 | H16 | 1.094139 |
| C5 | C9 | 1.359973 |
| C5 | C6 | 1.444847 |
| C6 | C11 | 1.401102 |
| C6 | C8 | 1.408924 |
| C7 | H19 | 1.096449 |
| C7 | H18 | 1.092664 |
| C7 | C10 | 1.526103 |
| C8 | C12 | 1.394744 |
| C9 | H20 | 1.079450 |
| C10 | H22 | 1.092075 |
| C10 | H21 | 1.093604 |
| C10 | C15 | 1.555335 |
| C11 | C13 | 1.380442 |
| C11 | H24 | 1.092318 |
| C12 | H25 | 1.084249 |
| C12 | C14 | 1.379666 |
| C13 | C14 | 1.403838 |
| C13 | H26 | 1.083236 |
| C14 | H27 | 1.084212 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -669.83276294662983 | Eh |
| Nuclear Repulsion | 953.89831206502640 | Eh |
| Electronic Energy | -1623.73107542062462 | Eh |
| One Electron Energy | -2818.84959322525219 | Eh |
| Two Electron Energy | 1195.11851780462757 | Eh |
| Potential Energy | -1336.91165789090428 | Eh |
| Kinetic Energy | 667.07889494427434 | Eh |
| Virial Ratio | 2.00412824933187 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.894430825 | 3.638554677 | 4.532985502 |
| y | 4.028430988 | -1.611508146 | 2.416922843 |
| z | 3.812976618 | -1.379958451 | 2.433018167 |
| μ [Debye] | 14.447847019 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -669.83276295 | Eh |
| Dispersion correction | -0.0118655 | Eh |
| Final Single Point Energy | -669.84846216 | Eh |
| Nuclear Repulsion | 953.89831207 | Eh |
| Zero point vibrational energy | 0.21890971 | Eh |
| Total enthalpy | -669.61584377 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.01737963 | Eh |
| Rotational entropy | 0.01524199 | Eh |
| Translational entropy | 0.01986865 | Eh |
| Final entropy | 0.05249027 | Eh |
| Final Gibbs free energy | -669.66833405 | Eh |
Report data
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