GENERAL INFO
| Title: | propoxycarbazone-Na_CONF132_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429648 |
| 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 | 1.449366 |
| S1 | N11 | 1.672636 |
| S1 | O3 | 1.444784 |
| S1 | C13 | 1.773536 |
| O2 | C14 | 1.302986 |
| O2 | C18 | 1.442148 |
| O5 | C16 | 1.217064 |
| O6 | C17 | 1.202895 |
| O7 | C25 | 1.317089 |
| O7 | C27 | 1.430521 |
| O8 | C25 | 1.202585 |
| N9 | C21 | 1.445866 |
| N9 | C16 | 1.363054 |
| N9 | C14 | 1.366479 |
| N10 | C16 | 1.381813 |
| N10 | C17 | 1.389291 |
| N10 | N12 | 1.374957 |
| N11 | H28 | 1.021271 |
| N11 | C17 | 1.366260 |
| N12 | C14 | 1.283625 |
| C13 | C19 | 1.386597 |
| C13 | C15 | 1.396750 |
| C15 | C25 | 1.494082 |
| C15 | C22 | 1.387926 |
| C18 | H30 | 1.092934 |
| C18 | C20 | 1.510162 |
| C18 | H29 | 1.092756 |
| C19 | C23 | 1.386246 |
| C19 | H31 | 1.079987 |
| C20 | H33 | 1.092652 |
| C20 | C26 | 1.521428 |
| C20 | H32 | 1.092594 |
| C21 | H35 | 1.087761 |
| C21 | H34 | 1.085995 |
| C21 | H36 | 1.087478 |
| C22 | H37 | 1.081891 |
| C22 | C24 | 1.387256 |
| C23 | C24 | 1.384344 |
| C23 | H38 | 1.081176 |
| C24 | H39 | 1.081470 |
| C26 | H42 | 1.089746 |
| C26 | H41 | 1.091341 |
| C26 | H40 | 1.091278 |
| C27 | H45 | 1.089812 |
| C27 | H43 | 1.085719 |
| C27 | H44 | 1.089562 |
Solvation input
| CPCM Dielectric | -0.04689134Eh |
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 | -1726.40305891 | Eh |
| Nuclear Repulsion | 2837.81659997 | Eh |
| Electronic Energy | -4564.21965888 | Eh |
| One Electron Energy | -8007.83959071 | Eh |
| Two Electron Energy | 3443.61993183 | Eh |
| Potential Energy | -3446.59107591 | Eh |
| Kinetic Energy | 1720.18801700 | Eh |
| Virial Ratio | 2.00361300 | |
| Dispersion correction | -0.023182341 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.28974 | -30.51817 | 4.77156 |
| y | -11.35518 | 9.98934 | -1.36584 |
| z | 3.28485 | -1.70088 | 1.58397 |
| μ [Debye] | 13.24232 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.40305891 | Eh |
| Final Single Point Energy | -1726.42624125 | |
| CPCM Dielectric | -0.04689134 | Eh |
| Nuclear Repulsion | 2837.81659997 | Eh |
| Dispersion correction | -0.023182341 | Eh |
Report data
This HTML file
