GENERAL INFO
| Title: | propoxycarbazone-Na_CONF22_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429621 |
| 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 | 1.672847 |
| S1 | O4 | 1.449166 |
| S1 | O3 | 1.444792 |
| S1 | C13 | 1.774210 |
| O2 | C14 | 1.303353 |
| O2 | C18 | 1.444862 |
| O5 | C16 | 1.216849 |
| O6 | C17 | 1.202938 |
| O7 | C25 | 1.316682 |
| O7 | C27 | 1.430317 |
| O8 | C25 | 1.202881 |
| N9 | C21 | 1.445861 |
| N9 | C16 | 1.363176 |
| N9 | C14 | 1.366994 |
| N10 | C16 | 1.381562 |
| N10 | C17 | 1.389073 |
| N10 | N12 | 1.374658 |
| N11 | H28 | 1.021173 |
| N11 | C17 | 1.366170 |
| N12 | C14 | 1.283566 |
| C13 | C15 | 1.397085 |
| C13 | C19 | 1.386767 |
| C15 | C25 | 1.494125 |
| C15 | C22 | 1.388095 |
| C18 | C20 | 1.513570 |
| C18 | H29 | 1.089046 |
| C18 | H30 | 1.091763 |
| C19 | H31 | 1.080124 |
| C19 | C23 | 1.386178 |
| C20 | H32 | 1.092001 |
| C20 | C26 | 1.520633 |
| C20 | H33 | 1.093392 |
| C21 | H36 | 1.087757 |
| C21 | H35 | 1.085951 |
| C21 | H34 | 1.087528 |
| C22 | H37 | 1.081843 |
| C22 | C24 | 1.387180 |
| C23 | H38 | 1.081256 |
| C23 | C24 | 1.384282 |
| C24 | H39 | 1.081467 |
| C26 | H40 | 1.090397 |
| C26 | H41 | 1.091884 |
| C26 | H42 | 1.090853 |
| C27 | H45 | 1.085446 |
| C27 | H43 | 1.089198 |
| C27 | H44 | 1.089796 |
Solvation input
| CPCM Dielectric | -0.04606357Eh |
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 | -1726.40094950 | Eh |
| Nuclear Repulsion | 2880.26727482 | Eh |
| Electronic Energy | -4606.66822432 | Eh |
| One Electron Energy | -8092.75994136 | Eh |
| Two Electron Energy | 3486.09171704 | Eh |
| Potential Energy | -3446.59547613 | Eh |
| Kinetic Energy | 1720.19452662 | Eh |
| Virial Ratio | 2.00360798 | |
| Dispersion correction | -0.024236504 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.87070 | -26.12020 | 4.75050 |
| y | -10.99755 | 9.54762 | -1.44993 |
| z | 8.24022 | -6.97504 | 1.26518 |
| μ [Debye] | 13.02786 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.4009495 | Eh |
| Final Single Point Energy | -1726.425186 | |
| CPCM Dielectric | -0.04606357 | Eh |
| Nuclear Repulsion | 2880.26727482 | Eh |
| Dispersion correction | -0.024236504 | Eh |
Report data
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