GENERAL INFO
| Title: | propoxycarbazone-Na_CONF49_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429609 |
| 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 | 1.449254 |
| S1 | N11 | 1.670811 |
| S1 | O3 | 1.445049 |
| S1 | C13 | 1.774241 |
| O2 | C14 | 1.304125 |
| O2 | C18 | 1.442679 |
| O5 | C16 | 1.215393 |
| O6 | C17 | 1.203183 |
| O7 | C27 | 1.431316 |
| O7 | C25 | 1.316326 |
| O8 | C25 | 1.203730 |
| N9 | C21 | 1.445676 |
| N9 | C16 | 1.364044 |
| N9 | C14 | 1.366301 |
| N10 | C16 | 1.383121 |
| N10 | C17 | 1.388301 |
| N10 | N12 | 1.375427 |
| N11 | H28 | 1.021592 |
| N11 | C17 | 1.366987 |
| N12 | C14 | 1.283622 |
| C13 | C19 | 1.385475 |
| C13 | C15 | 1.397233 |
| C15 | C22 | 1.388142 |
| C15 | C25 | 1.493949 |
| C18 | H30 | 1.089206 |
| C18 | H29 | 1.092550 |
| C18 | C20 | 1.514169 |
| C19 | C23 | 1.386862 |
| C19 | H31 | 1.080218 |
| C20 | C26 | 1.522040 |
| C20 | H32 | 1.091703 |
| C20 | H33 | 1.092584 |
| C21 | H36 | 1.087646 |
| C21 | H35 | 1.086037 |
| C21 | H34 | 1.087559 |
| C22 | H37 | 1.081825 |
| C22 | C24 | 1.388013 |
| C23 | C24 | 1.383972 |
| C23 | H38 | 1.081214 |
| C24 | H39 | 1.081540 |
| C26 | H42 | 1.091396 |
| C26 | H40 | 1.089789 |
| C26 | H41 | 1.091530 |
| C27 | H43 | 1.089670 |
| C27 | H45 | 1.085916 |
| C27 | H44 | 1.089635 |
Solvation input
| CPCM Dielectric | -0.04661363Eh |
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 | -1726.40099486 | Eh |
| Nuclear Repulsion | 2847.17464248 | Eh |
| Electronic Energy | -4573.57563734 | Eh |
| One Electron Energy | -8028.05490027 | Eh |
| Two Electron Energy | 3454.47926293 | Eh |
| Potential Energy | -3446.58865394 | Eh |
| Kinetic Energy | 1720.18765908 | Eh |
| Virial Ratio | 2.00361201 | |
| Dispersion correction | -0.022685343 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.22772 | -23.42841 | 2.79931 |
| y | -11.39866 | 10.18913 | -1.20953 |
| z | 4.63975 | -1.73567 | 2.90408 |
| μ [Debye] | 10.70359 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.40099486 | Eh |
| Final Single Point Energy | -1726.4236802 | |
| CPCM Dielectric | -0.04661363 | Eh |
| Nuclear Repulsion | 2847.17464248 | Eh |
| Dispersion correction | -0.022685343 | Eh |
Report data
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