GENERAL INFO
| Title: | propoxycarbazone-Na_CONF185_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429630 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H18N4O7S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | O4 | 1.449634 |
| S1 | N11 | 1.671003 |
| S1 | O3 | 1.444777 |
| S1 | C13 | 1.771882 |
| O2 | C14 | 1.303445 |
| O2 | C18 | 1.441829 |
| O5 | C16 | 1.215466 |
| O6 | C17 | 1.203391 |
| O7 | C27 | 1.431594 |
| O7 | C25 | 1.315608 |
| O8 | C25 | 1.203566 |
| N9 | C21 | 1.445664 |
| N9 | C16 | 1.364141 |
| N9 | C14 | 1.366026 |
| N10 | C16 | 1.383127 |
| N10 | C17 | 1.388196 |
| N10 | N12 | 1.375130 |
| N11 | H28 | 1.021553 |
| N11 | C17 | 1.366979 |
| N12 | C14 | 1.283507 |
| C13 | C19 | 1.385447 |
| C13 | C15 | 1.396030 |
| C15 | C22 | 1.387656 |
| C15 | C25 | 1.494893 |
| C18 | H30 | 1.093056 |
| C18 | C20 | 1.510099 |
| C18 | H29 | 1.092776 |
| C19 | C23 | 1.386605 |
| C19 | H31 | 1.080193 |
| C20 | H33 | 1.092704 |
| C20 | C26 | 1.521478 |
| C20 | H32 | 1.092605 |
| C21 | H35 | 1.087750 |
| C21 | H34 | 1.086042 |
| C21 | H36 | 1.087566 |
| C22 | H37 | 1.081877 |
| C22 | C24 | 1.388031 |
| C23 | C24 | 1.384373 |
| C23 | H38 | 1.081160 |
| C24 | H39 | 1.081507 |
| C26 | H42 | 1.089769 |
| C26 | H41 | 1.091420 |
| C26 | H40 | 1.091309 |
| C27 | H43 | 1.089582 |
| C27 | H45 | 1.085911 |
| C27 | H44 | 1.089626 |
Solvation input
| CPCM Dielectric | -0.04719052Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1726.40260865 | Eh |
| Nuclear Repulsion | 2824.32034899 | Eh |
| Electronic Energy | -4550.72295764 | Eh |
| One Electron Energy | -7982.21371407 | Eh |
| Two Electron Energy | 3431.49075642 | Eh |
| Potential Energy | -3446.59174460 | Eh |
| Kinetic Energy | 1720.18913595 | Eh |
| Virial Ratio | 2.00361209 | |
| Dispersion correction | -0.022228782 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.24764 | -27.34942 | 2.89822 |
| y | -12.50006 | 11.08932 | -1.41074 |
| z | 6.93997 | -4.29565 | 2.64432 |
| μ [Debye] | 10.59728 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.40260865 | Eh |
| Final Single Point Energy | -1726.42483743 | |
| CPCM Dielectric | -0.04719052 | Eh |
| Nuclear Repulsion | 2824.32034899 | Eh |
| Dispersion correction | -0.022228782 | Eh |
Report data
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