GENERAL INFO
| Title: | propoxycarbazone-Na_CONF93_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429529 |
| 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 | 1.671159 |
| S1 | O4 | 1.450577 |
| S1 | O3 | 1.446204 |
| S1 | C13 | 1.772308 |
| O2 | C14 | 1.303219 |
| O2 | C18 | 1.447914 |
| O5 | C16 | 1.218394 |
| O6 | C17 | 1.204678 |
| O7 | C25 | 1.315853 |
| O7 | C27 | 1.432439 |
| O8 | C25 | 1.204706 |
| N9 | C16 | 1.361290 |
| N9 | C14 | 1.368111 |
| N9 | C21 | 1.447435 |
| N10 | C16 | 1.382009 |
| N10 | C17 | 1.386555 |
| N10 | N12 | 1.376138 |
| N11 | H28 | 1.021641 |
| N11 | C17 | 1.366746 |
| N12 | C14 | 1.284893 |
| C13 | C15 | 1.397032 |
| C13 | C19 | 1.386482 |
| C15 | C25 | 1.493273 |
| C15 | C22 | 1.387702 |
| C18 | C20 | 1.511474 |
| C18 | H29 | 1.088330 |
| C18 | H30 | 1.090074 |
| C19 | H31 | 1.079412 |
| C19 | C23 | 1.386385 |
| C20 | C26 | 1.520732 |
| C20 | H33 | 1.092536 |
| C20 | H32 | 1.092783 |
| C21 | H36 | 1.086907 |
| C21 | H35 | 1.085371 |
| C21 | H34 | 1.086715 |
| C22 | H37 | 1.081476 |
| C22 | C24 | 1.387428 |
| C23 | H38 | 1.080669 |
| C23 | C24 | 1.384183 |
| C24 | H39 | 1.081020 |
| C26 | H40 | 1.089997 |
| C26 | H41 | 1.090704 |
| C26 | H42 | 1.090259 |
| C27 | H44 | 1.085053 |
| C27 | H45 | 1.089210 |
| C27 | H43 | 1.089053 |
Solvation input
| CPCM Dielectric | -0.05668628Eh |
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 | -1726.39648170 | Eh |
| Nuclear Repulsion | 2889.39856096 | Eh |
| Electronic Energy | -4615.79504266 | Eh |
| One Electron Energy | -8111.21576826 | Eh |
| Two Electron Energy | 3495.42072560 | Eh |
| Potential Energy | -3446.57714820 | Eh |
| Kinetic Energy | 1720.18066650 | Eh |
| Virial Ratio | 2.00361347 | |
| Dispersion correction | -0.024613788 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.11378 | -23.98724 | 5.12655 |
| y | -11.02604 | 9.46374 | -1.56229 |
| z | 8.33974 | -6.90774 | 1.43200 |
| μ [Debye] | 14.10019 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.3964817 | Eh |
| Final Single Point Energy | -1726.42109548 | |
| CPCM Dielectric | -0.05668628 | Eh |
| Nuclear Repulsion | 2889.39856096 | Eh |
| Dispersion correction | -0.024613788 | Eh |
Report data
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