GENERAL INFO
| Title: | propoxycarbazone-Na_CONF101_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429653 |
| 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 | 1.672736 |
| S1 | O4 | 1.449367 |
| S1 | O3 | 1.444879 |
| S1 | C13 | 1.774648 |
| O2 | C14 | 1.303501 |
| O2 | C18 | 1.446569 |
| O5 | C16 | 1.217117 |
| O6 | C17 | 1.202919 |
| O7 | C25 | 1.317096 |
| O7 | C27 | 1.430476 |
| O8 | C25 | 1.202709 |
| N9 | C21 | 1.445825 |
| N9 | C16 | 1.362942 |
| N9 | C14 | 1.367586 |
| N10 | C16 | 1.381357 |
| N10 | C17 | 1.388826 |
| N10 | N12 | 1.374802 |
| N11 | H28 | 1.021264 |
| N11 | C17 | 1.366414 |
| N12 | C14 | 1.283624 |
| C13 | C15 | 1.396837 |
| C13 | C19 | 1.386633 |
| C15 | C25 | 1.493885 |
| C15 | C22 | 1.388201 |
| C18 | C20 | 1.512348 |
| C18 | H29 | 1.088833 |
| C18 | H30 | 1.090825 |
| C19 | H31 | 1.079900 |
| C19 | C23 | 1.386088 |
| C20 | C26 | 1.521147 |
| C20 | H33 | 1.093055 |
| C20 | H32 | 1.093356 |
| C21 | H36 | 1.087722 |
| C21 | H35 | 1.085949 |
| C21 | H34 | 1.087403 |
| C22 | H37 | 1.081837 |
| C22 | C24 | 1.387131 |
| C23 | H38 | 1.081192 |
| C23 | C24 | 1.384336 |
| C24 | H39 | 1.081443 |
| C26 | H42 | 1.090630 |
| C26 | H40 | 1.090849 |
| C26 | H41 | 1.090642 |
| C27 | H45 | 1.085558 |
| C27 | H43 | 1.089500 |
| C27 | H44 | 1.089754 |
Solvation input
| CPCM Dielectric | -0.04607350Eh |
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 | -1726.39941817 | Eh |
| Nuclear Repulsion | 2894.36396412 | Eh |
| Electronic Energy | -4620.76338229 | Eh |
| One Electron Energy | -8121.02823004 | Eh |
| Two Electron Energy | 3500.26484775 | Eh |
| Potential Energy | -3446.59263741 | Eh |
| Kinetic Energy | 1720.19321924 | Eh |
| Virial Ratio | 2.00360785 | |
| Dispersion correction | -0.024716863 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.74250 | -23.86884 | 4.87365 |
| y | -11.04793 | 9.58325 | -1.46469 |
| z | 8.56413 | -7.26157 | 1.30256 |
| μ [Debye] | 13.35218 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39941817 | Eh |
| Final Single Point Energy | -1726.42413503 | |
| CPCM Dielectric | -0.0460735 | Eh |
| Nuclear Repulsion | 2894.36396412 | Eh |
| Dispersion correction | -0.024716863 | Eh |
Report data
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