GENERAL INFO
| Title: | A14 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/484508 |
| Program: | Orca 6.1.x - STABLE |
| Author: | Garcia Padilla, Eduardo |
| Formula: | C14H12NO2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wb97x-d3bj ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.383860 |
| C1 | N27 | 1.485113 |
| C1 | C6 | 1.383369 |
| C2 | C3 | 1.386477 |
| C2 | H7 | 1.081700 |
| C3 | C4 | 1.392646 |
| C3 | H8 | 1.084603 |
| C4 | C11 | 1.532018 |
| C4 | C5 | 1.392953 |
| C5 | C6 | 1.386224 |
| C5 | H9 | 1.084982 |
| C6 | H10 | 1.081579 |
| C11 | C26 | 1.471962 |
| C11 | H12 | 1.087290 |
| C11 | H13 | 1.092180 |
| H14 | C26 | 1.089084 |
| C15 | C17 | 1.424786 |
| C15 | C26 | 1.386220 |
| C15 | C16 | 1.424596 |
| C16 | C18 | 1.374068 |
| C16 | H19 | 1.084764 |
| C17 | H21 | 1.082495 |
| C17 | C20 | 1.370941 |
| C18 | C22 | 1.396374 |
| C18 | H23 | 1.082697 |
| C20 | H24 | 1.082855 |
| C20 | C22 | 1.401938 |
| C22 | H25 | 1.085163 |
| N27 | O29 | 1.212021 |
| N27 | O28 | 1.211374 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -746.01296768927159 | Eh |
| Nuclear Repulsion | 1060.72587522157778 | Eh |
| Electronic Energy | -1806.73887688462582 | Eh |
| One Electron Energy | -3097.68523873754702 | Eh |
| Two Electron Energy | 1290.94636185292120 | Eh |
| Potential Energy | -1488.75512817051685 | Eh |
| Kinetic Energy | 742.74216048124515 | Eh |
| Virial Ratio | 2.00440369132393 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.511468123 | -2.635050543 | 0.876417579 |
| y | 16.622090531 | -10.964427277 | 5.657663254 |
| z | -0.604097431 | 0.065669255 | -0.538428176 |
| μ [Debye] | 14.616369807 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -746.01296769 | Eh |
| Dispersion correction | -0.06832796 | Eh |
| Final Single Point Energy | -746.08236332 | Eh |
| Nuclear Repulsion | 1060.72587522 | Eh |
| Zero point vibrational energy | 0.23196742 | Eh |
| Total enthalpy | -745.83555944 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.01964157 | Eh |
| Rotational entropy | 0.01583205 | Eh |
| Translational entropy | 0.02002762 | Eh |
| Final entropy | 0.05550124 | Eh |
| Final Gibbs free energy | -745.89106068 | Eh |
Report data
This HTML file
