GENERAL INFO
| Title: | propoxycarbazone-Na_CONF71_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429604 |
| 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 | 1.449836 |
| S1 | N11 | 1.671078 |
| S1 | O3 | 1.444720 |
| S1 | C13 | 1.772236 |
| O2 | C14 | 1.304389 |
| O2 | C18 | 1.443078 |
| O5 | C16 | 1.215408 |
| O6 | C17 | 1.203235 |
| O7 | C25 | 1.315343 |
| O7 | C27 | 1.431505 |
| O8 | C25 | 1.203670 |
| N9 | C21 | 1.445762 |
| N9 | C16 | 1.364137 |
| N9 | C14 | 1.366249 |
| N10 | C16 | 1.383061 |
| N10 | C17 | 1.387809 |
| N10 | N12 | 1.374892 |
| N11 | H28 | 1.021883 |
| N11 | C17 | 1.367157 |
| N12 | C14 | 1.283551 |
| C13 | C19 | 1.385446 |
| C13 | C15 | 1.395757 |
| C15 | C25 | 1.494863 |
| C15 | C22 | 1.387661 |
| C18 | H29 | 1.089036 |
| C18 | H30 | 1.092416 |
| C18 | C20 | 1.514698 |
| C19 | C23 | 1.386557 |
| C19 | H31 | 1.080312 |
| C20 | H33 | 1.091834 |
| C20 | H32 | 1.092580 |
| C20 | C26 | 1.521706 |
| C21 | H36 | 1.087743 |
| C21 | H35 | 1.086045 |
| C21 | H34 | 1.087559 |
| C22 | H37 | 1.081936 |
| C22 | C24 | 1.388098 |
| C23 | C24 | 1.384461 |
| C23 | H38 | 1.081188 |
| C24 | H39 | 1.081535 |
| C26 | H40 | 1.091448 |
| C26 | H41 | 1.089870 |
| C26 | H42 | 1.091360 |
| C27 | H44 | 1.089588 |
| C27 | H43 | 1.085873 |
| C27 | H45 | 1.089598 |
Solvation input
| CPCM Dielectric | -0.04633211Eh |
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 | -1726.40089906 | Eh |
| Nuclear Repulsion | 2859.88606910 | Eh |
| Electronic Energy | -4586.28696816 | Eh |
| One Electron Energy | -8053.40168143 | Eh |
| Two Electron Energy | 3467.11471327 | Eh |
| Potential Energy | -3446.59360767 | Eh |
| Kinetic Energy | 1720.19270861 | Eh |
| Virial Ratio | 2.00360901 | |
| Dispersion correction | -0.022919379 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.17106 | -22.21568 | 2.95537 |
| y | -14.16456 | 12.68882 | -1.47573 |
| z | 9.71325 | -7.04719 | 2.66606 |
| μ [Debye] | 10.78989 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.40089906 | Eh |
| Final Single Point Energy | -1726.42381844 | |
| CPCM Dielectric | -0.04633211 | Eh |
| Nuclear Repulsion | 2859.8860691 | Eh |
| Dispersion correction | -0.022919379 | Eh |
Report data
This HTML file
