GENERAL INFO
| Title: | propoxycarbazone-Na_CONF12_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429651 |
| 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 | N11 | 1.673130 |
| S1 | O3 | 1.449150 |
| S1 | C13 | 1.774321 |
| S1 | O4 | 1.444536 |
| O2 | C14 | 1.303947 |
| O2 | C18 | 1.442943 |
| O5 | C16 | 1.217022 |
| O6 | C17 | 1.203024 |
| O7 | C25 | 1.317316 |
| O7 | C27 | 1.430314 |
| O8 | C25 | 1.202605 |
| N9 | C16 | 1.363198 |
| N9 | C21 | 1.445833 |
| N9 | C14 | 1.366783 |
| N10 | C17 | 1.389025 |
| N10 | C16 | 1.381659 |
| N10 | N12 | 1.374648 |
| N11 | H28 | 1.021290 |
| N11 | C17 | 1.365865 |
| N12 | C14 | 1.283567 |
| C13 | C19 | 1.386611 |
| C13 | C15 | 1.396634 |
| C15 | C22 | 1.387994 |
| C15 | C25 | 1.493808 |
| C18 | H30 | 1.092461 |
| C18 | H29 | 1.089088 |
| C18 | C20 | 1.514223 |
| C19 | C23 | 1.386170 |
| C19 | H31 | 1.079986 |
| C20 | C26 | 1.521980 |
| C20 | H33 | 1.091743 |
| C20 | H32 | 1.092535 |
| C21 | H36 | 1.087771 |
| C21 | H34 | 1.086002 |
| C21 | H35 | 1.087359 |
| C22 | C24 | 1.387213 |
| C22 | H37 | 1.081882 |
| C23 | H38 | 1.081177 |
| C23 | C24 | 1.384415 |
| C24 | H39 | 1.081513 |
| C26 | H41 | 1.089799 |
| C26 | H42 | 1.091362 |
| C26 | H40 | 1.091589 |
| C27 | H44 | 1.085811 |
| C27 | H43 | 1.089525 |
| C27 | H45 | 1.089903 |
Solvation input
| CPCM Dielectric | -0.04597009Eh |
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 | -1726.40132414 | Eh |
| Nuclear Repulsion | 2859.72765000 | Eh |
| Electronic Energy | -4586.12897414 | Eh |
| One Electron Energy | -8051.77099793 | Eh |
| Two Electron Energy | 3465.64202379 | Eh |
| Potential Energy | -3446.59298748 | Eh |
| Kinetic Energy | 1720.19166333 | Eh |
| Virial Ratio | 2.00360987 | |
| Dispersion correction | -0.023692618 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.28121 | -25.31240 | 3.96881 |
| y | -8.31620 | 7.86697 | -0.44923 |
| z | -10.97168 | 7.86500 | -3.10667 |
| μ [Debye] | 12.86178 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.40132414 | Eh |
| Final Single Point Energy | -1726.42501676 | |
| CPCM Dielectric | -0.04597009 | Eh |
| Nuclear Repulsion | 2859.72765 | Eh |
| Dispersion correction | -0.023692618 | Eh |
Report data
This HTML file
