GENERAL INFO
| Title: | /high-field_ESIneg Indole3butyricAcid_C1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495199 |
| 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 | 1.257484 |
| O2 | C15 | 1.241082 |
| N3 | C8 | 1.367602 |
| N3 | H23 | 1.000428 |
| N3 | C9 | 1.378523 |
| C4 | H16 | 1.096932 |
| C4 | C7 | 1.530767 |
| C4 | H17 | 1.097476 |
| C4 | C5 | 1.499643 |
| C5 | C6 | 1.437745 |
| C5 | C9 | 1.362869 |
| C6 | C11 | 1.397546 |
| C6 | C8 | 1.413855 |
| C7 | H19 | 1.092526 |
| C7 | H18 | 1.093711 |
| C7 | C10 | 1.534924 |
| C8 | C12 | 1.391965 |
| C9 | H20 | 1.092229 |
| C10 | H22 | 1.090612 |
| C10 | C15 | 1.559323 |
| C10 | H21 | 1.095788 |
| C11 | H24 | 1.084029 |
| C11 | C13 | 1.381784 |
| C12 | C14 | 1.382145 |
| C12 | H25 | 1.083992 |
| C13 | C14 | 1.401825 |
| C13 | H26 | 1.083590 |
| C14 | H27 | 1.083540 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -669.83923471156618 | Eh |
| Nuclear Repulsion | 927.46105779912705 | Eh |
| Electronic Energy | -1597.30029215401282 | Eh |
| One Electron Energy | -2765.29243775096984 | Eh |
| Two Electron Energy | 1167.99214559695702 | Eh |
| Potential Energy | -1336.94636574619813 | Eh |
| Kinetic Energy | 667.10713103463195 | Eh |
| Virial Ratio | 2.00409544966593 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.621900809 | 0.769544983 | 5.391445792 |
| y | -6.788877847 | 6.146121078 | -0.642756769 |
| z | 0.250107366 | 0.089230213 | 0.339337579 |
| μ [Debye] | 13.827935722 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -669.83923471 | Eh |
| Dispersion correction | -0.0107269 | Eh |
| Final Single Point Energy | -669.85149662 | Eh |
| Nuclear Repulsion | 927.4610578 | Eh |
| Zero point vibrational energy | 0.21899975 | Eh |
| Total enthalpy | -669.61895105 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0169297 | Eh |
| Rotational entropy | 0.01530277 | Eh |
| Translational entropy | 0.01986865 | Eh |
| Final entropy | 0.05210113 | Eh |
| Final Gibbs free energy | -669.67105218 | Eh |
Report data
This HTML file
