GENERAL INFO
| Title: | B14 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/484532 |
| 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 | N27 | 1.487128 |
| C1 | C6 | 1.384109 |
| C1 | C2 | 1.383970 |
| C2 | C3 | 1.384424 |
| C2 | H7 | 1.081578 |
| C3 | H8 | 1.084658 |
| C3 | C4 | 1.396822 |
| C4 | C11 | 1.470244 |
| C4 | C5 | 1.396653 |
| C5 | C6 | 1.385043 |
| C5 | H9 | 1.083306 |
| C6 | H10 | 1.081651 |
| C11 | H12 | 1.083590 |
| C11 | C15 | 1.766152 |
| C11 | C26 | 1.431373 |
| H13 | C26 | 1.082770 |
| H14 | C26 | 1.082269 |
| C15 | C17 | 1.412973 |
| C15 | C26 | 1.569715 |
| C15 | C16 | 1.412352 |
| C16 | H19 | 1.083778 |
| C16 | C18 | 1.374639 |
| C17 | H21 | 1.085326 |
| C17 | C20 | 1.376388 |
| C18 | C22 | 1.397528 |
| C18 | H23 | 1.082849 |
| C20 | H24 | 1.082806 |
| C20 | C22 | 1.395615 |
| C22 | H25 | 1.084757 |
| N27 | O29 | 1.211236 |
| N27 | O28 | 1.210988 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -746.00412185882169 | Eh |
| Nuclear Repulsion | 1094.45765474610675 | Eh |
| Electronic Energy | -1840.46180017556571 | Eh |
| One Electron Energy | -3164.57644934977634 | Eh |
| Two Electron Energy | 1324.11464917421063 | Eh |
| Potential Energy | -1488.73191914763424 | Eh |
| Kinetic Energy | 742.72779728881255 | Eh |
| Virial Ratio | 2.00441120499592 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.265900137 | -2.178741757 | 1.087158380 |
| y | 16.840359339 | -11.911483705 | 4.928875634 |
| z | -2.090254726 | 1.574318524 | -0.515936201 |
| μ [Debye] | 12.896191970 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -746.00412186 | Eh |
| Dispersion correction | -0.06896173 | Eh |
| Final Single Point Energy | -746.07433161 | Eh |
| Nuclear Repulsion | 1094.45765475 | Eh |
| Zero point vibrational energy | 0.23168805 | Eh |
| Total enthalpy | -745.82787502 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.01919235 | Eh |
| Rotational entropy | 0.01568145 | Eh |
| Translational entropy | 0.02002762 | Eh |
| Final entropy | 0.05490142 | Eh |
| Final Gibbs free energy | -745.88277644 | Eh |
Report data
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