GENERAL INFO
| Title: | propoxycarbazone-Na_CONF71_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429541 |
| 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 | 1.450791 |
| S1 | N11 | 1.671696 |
| S1 | O3 | 1.445963 |
| S1 | C13 | 1.771429 |
| O2 | C14 | 1.304189 |
| O2 | C18 | 1.443975 |
| O5 | C16 | 1.217103 |
| O6 | C17 | 1.205297 |
| O7 | C25 | 1.315582 |
| O7 | C27 | 1.433574 |
| O8 | C25 | 1.205691 |
| N9 | C21 | 1.447353 |
| N9 | C16 | 1.362138 |
| N9 | C14 | 1.366908 |
| N10 | C16 | 1.383676 |
| N10 | C17 | 1.385504 |
| N10 | N12 | 1.376214 |
| N11 | H28 | 1.022029 |
| N11 | C17 | 1.367262 |
| N12 | C14 | 1.284611 |
| C13 | C19 | 1.385513 |
| C13 | C15 | 1.396362 |
| C15 | C25 | 1.493779 |
| C15 | C22 | 1.387404 |
| C18 | H29 | 1.088409 |
| C18 | H30 | 1.091769 |
| C18 | C20 | 1.514019 |
| C19 | C23 | 1.386653 |
| C19 | H31 | 1.079823 |
| C20 | H33 | 1.091587 |
| C20 | H32 | 1.092045 |
| C20 | C26 | 1.521699 |
| C21 | H36 | 1.086984 |
| C21 | H35 | 1.085354 |
| C21 | H34 | 1.086853 |
| C22 | H37 | 1.081497 |
| C22 | C24 | 1.388126 |
| C23 | C24 | 1.384268 |
| C23 | H38 | 1.080704 |
| C24 | H39 | 1.081041 |
| C26 | H40 | 1.091044 |
| C26 | H41 | 1.089376 |
| C26 | H42 | 1.090999 |
| C27 | H44 | 1.089000 |
| C27 | H43 | 1.085171 |
| C27 | H45 | 1.089032 |
Solvation input
| CPCM Dielectric | -0.05671732Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1726.39743933 | Eh |
| Nuclear Repulsion | 2864.29455571 | Eh |
| Electronic Energy | -4590.69199504 | Eh |
| One Electron Energy | -8062.46365060 | Eh |
| Two Electron Energy | 3471.77165556 | Eh |
| Potential Energy | -3446.57575182 | Eh |
| Kinetic Energy | 1720.17831250 | Eh |
| Virial Ratio | 2.00361540 | |
| Dispersion correction | -0.023021387 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.47259 | -22.34360 | 3.12900 |
| y | -14.15043 | 12.56783 | -1.58260 |
| z | 10.00256 | -7.10412 | 2.89845 |
| μ [Debye] | 11.56343 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39743933 | Eh |
| Final Single Point Energy | -1726.42046071 | |
| CPCM Dielectric | -0.05671732 | Eh |
| Nuclear Repulsion | 2864.29455571 | Eh |
| Dispersion correction | -0.023021387 | Eh |
Report data
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