GENERAL INFO
| Title: | O-protonated_tyrosine_isomer_16 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479698 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Griffin, Loebsack |
| Formula: | C9H12NO3 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3BJ Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.391290 |
| C1 | C2 | 1.390194 |
| C1 | H7 | 1.084527 |
| C2 | H8 | 1.086691 |
| C2 | C3 | 1.393484 |
| C3 | C4 | 1.398732 |
| C3 | C13 | 1.508641 |
| C4 | H9 | 1.084753 |
| C4 | C5 | 1.379911 |
| C5 | H10 | 1.082577 |
| C5 | C6 | 1.397440 |
| C6 | O11 | 1.349237 |
| O11 | H12 | 0.960939 |
| C13 | H14 | 1.089938 |
| C13 | C16 | 1.539067 |
| C13 | H15 | 1.091730 |
| C16 | H17 | 1.091403 |
| C16 | N25 | 1.502033 |
| C16 | C18 | 1.528334 |
| C18 | O19 | 1.204353 |
| C18 | O20 | 1.321346 |
| O20 | H21 | 0.968943 |
| H22 | N25 | 1.017365 |
| H23 | N25 | 1.031833 |
| H24 | N25 | 1.032452 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -630.82236860674129 | Eh |
| Nuclear Repulsion | 817.14717719327166 | Eh |
| Electronic Energy | -1447.96954492385066 | Eh |
| One Electron Energy | -2463.87485367888303 | Eh |
| Two Electron Energy | 1015.90530875503237 | Eh |
| Potential Energy | -1259.13666143236833 | Eh |
| Kinetic Energy | 628.31429282562692 | Eh |
| Virial Ratio | 2.00399175350577 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.333316806 | 0.336152779 | -1.997164028 |
| y | -4.237329431 | 2.234801990 | -2.002527442 |
| z | -4.114953008 | 3.463616225 | -0.651336784 |
| μ [Debye] | 7.376917853 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -630.82236861 | Eh |
| Dispersion correction | -0.05185204 | Eh |
| Final Single Point Energy | -630.87925428 | Eh |
| Nuclear Repulsion | 817.14717719 | Eh |
| Zero point vibrational energy | 0.21076487 | Eh |
| Total enthalpy | -630.65559478 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.01553423 | Eh |
| Rotational entropy | 0.01487825 | Eh |
| Translational entropy | 0.0197209 | Eh |
| Final entropy | 0.05013339 | Eh |
| Final Gibbs free energy | -630.70572817 | Eh |
Report data
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