GENERAL INFO
| Title: | /high-field_ESIneg MethylRed_C1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495216 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Haack, Alexander: Ieritano, Christian |
| Formula: | C15H14N3O2 |
| 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 | C20 | 1.239308 |
| O2 | C20 | 1.249690 |
| N3 | C12 | 1.448429 |
| N3 | C13 | 1.442438 |
| N3 | C6 | 1.416495 |
| N4 | C9 | 1.433739 |
| N4 | N5 | 1.230048 |
| N5 | C14 | 1.439434 |
| C6 | C7 | 1.394235 |
| C6 | C8 | 1.398104 |
| C7 | C10 | 1.387521 |
| C7 | H21 | 1.081178 |
| C8 | C11 | 1.380889 |
| C8 | H22 | 1.082860 |
| C9 | C10 | 1.385373 |
| C9 | C11 | 1.388781 |
| C10 | H23 | 1.089081 |
| C11 | H24 | 1.083572 |
| C12 | H27 | 1.086830 |
| C12 | H26 | 1.101747 |
| C12 | H25 | 1.091897 |
| C13 | H28 | 1.101878 |
| C13 | H30 | 1.089173 |
| C13 | H29 | 1.091408 |
| C14 | C15 | 1.394517 |
| C14 | C16 | 1.392899 |
| C15 | C20 | 1.542829 |
| C15 | C17 | 1.390040 |
| C16 | H31 | 1.083576 |
| C16 | C18 | 1.384218 |
| C17 | C19 | 1.386088 |
| C17 | H32 | 1.083067 |
| C18 | C19 | 1.387173 |
| C18 | H33 | 1.083855 |
| C19 | H34 | 1.084040 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -894.77142284070055 | Eh |
| Nuclear Repulsion | 1463.87481626098861 | Eh |
| Electronic Energy | -2358.64623939273315 | Eh |
| One Electron Energy | -4141.04022140409415 | Eh |
| Two Electron Energy | 1782.39398201136100 | Eh |
| Potential Energy | -1785.99749911826120 | Eh |
| Kinetic Energy | 891.22607627756054 | Eh |
| Virial Ratio | 2.00397805524043 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.165633667 | -20.156564904 | 5.009068763 |
| y | -10.612597533 | 7.932658137 | -2.679939396 |
| z | 2.818581990 | -4.323866478 | -1.505284488 |
| μ [Debye] | 14.938059791 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -894.77142284 | Eh |
| Dispersion correction | -0.01569913 | Eh |
| Final Single Point Energy | -894.81228575 | Eh |
| Nuclear Repulsion | 1463.87481626 | Eh |
| Zero point vibrational energy | 0.26749428 | Eh |
| Total enthalpy | -894.52644702 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02568965 | Eh |
| Rotational entropy | 0.01609769 | Eh |
| Translational entropy | 0.02026899 | Eh |
| Final entropy | 0.06205633 | Eh |
| Final Gibbs free energy | -894.58850335 | Eh |
Report data
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