GENERAL INFO
| Title: | propoxycarbazone-Na_CONF289_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429614 |
| 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 | C13 | 1.774967 |
| S1 | O4 | 1.450185 |
| S1 | O3 | 1.445037 |
| S1 | N11 | 1.669588 |
| O2 | C18 | 1.442068 |
| O2 | C14 | 1.302239 |
| O5 | C16 | 1.205065 |
| O6 | C17 | 1.204094 |
| O7 | C25 | 1.317459 |
| O7 | C27 | 1.429199 |
| O8 | C25 | 1.202152 |
| N9 | C14 | 1.361000 |
| N9 | C16 | 1.376354 |
| N9 | C21 | 1.445041 |
| N10 | N12 | 1.379921 |
| N10 | C16 | 1.388023 |
| N10 | C17 | 1.382296 |
| N11 | C17 | 1.368361 |
| N11 | H28 | 1.015571 |
| N12 | C14 | 1.285400 |
| C13 | C15 | 1.397464 |
| C13 | C19 | 1.386339 |
| C15 | C22 | 1.387455 |
| C15 | C25 | 1.493353 |
| C18 | C20 | 1.510444 |
| C18 | H30 | 1.092906 |
| C18 | H29 | 1.093112 |
| C19 | C23 | 1.386625 |
| C19 | H31 | 1.080119 |
| C20 | H32 | 1.092542 |
| C20 | H33 | 1.092606 |
| C20 | C26 | 1.521429 |
| C21 | H35 | 1.086127 |
| C21 | H36 | 1.088020 |
| C21 | H34 | 1.087754 |
| C22 | H37 | 1.081896 |
| C22 | C24 | 1.387540 |
| C23 | C24 | 1.384114 |
| C23 | H38 | 1.081200 |
| C24 | H39 | 1.081487 |
| C26 | H40 | 1.089785 |
| C26 | H41 | 1.091312 |
| C26 | H42 | 1.091249 |
| C27 | H43 | 1.089721 |
| C27 | H44 | 1.089834 |
| C27 | H45 | 1.086837 |
Solvation input
| CPCM Dielectric | -0.05244876Eh |
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 | -1726.39945856 | Eh |
| Nuclear Repulsion | 2860.30815555 | Eh |
| Electronic Energy | -4586.70761410 | Eh |
| One Electron Energy | -8052.20004055 | Eh |
| Two Electron Energy | 3465.49242644 | Eh |
| Potential Energy | -3446.58614794 | Eh |
| Kinetic Energy | 1720.18668938 | Eh |
| Virial Ratio | 2.00361168 | |
| Dispersion correction | -0.023629656 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.58781 | -27.37033 | 4.21748 |
| y | 4.81967 | -5.66092 | -0.84125 |
| z | 13.96914 | -12.36482 | 1.60432 |
| μ [Debye] | 11.66701 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39945856 | Eh |
| Final Single Point Energy | -1726.42308821 | |
| CPCM Dielectric | -0.05244876 | Eh |
| Nuclear Repulsion | 2860.30815555 | Eh |
| Dispersion correction | -0.023629656 | Eh |
Report data
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