GENERAL INFO
| Title: | propoxycarbazone-Na_CONF106_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429593 |
| 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 | 1.671554 |
| S1 | O3 | 1.449985 |
| S1 | C13 | 1.769886 |
| S1 | O4 | 1.445817 |
| O2 | C14 | 1.304312 |
| O2 | C18 | 1.444027 |
| O5 | C16 | 1.217424 |
| O6 | C17 | 1.204930 |
| O7 | C27 | 1.433258 |
| O7 | C25 | 1.315802 |
| O8 | C25 | 1.205248 |
| N9 | C14 | 1.367051 |
| N9 | C21 | 1.447399 |
| N9 | C16 | 1.362149 |
| N10 | C16 | 1.383002 |
| N10 | C17 | 1.386272 |
| N10 | N12 | 1.376051 |
| N11 | H28 | 1.022047 |
| N11 | C17 | 1.367427 |
| N12 | C14 | 1.284672 |
| C13 | C19 | 1.385635 |
| C13 | C15 | 1.396313 |
| C15 | C22 | 1.387352 |
| C15 | C25 | 1.494325 |
| C18 | H29 | 1.091818 |
| C18 | H30 | 1.088449 |
| C18 | C20 | 1.513987 |
| C19 | C23 | 1.386759 |
| C19 | H31 | 1.079854 |
| C20 | C26 | 1.521760 |
| C20 | H32 | 1.091458 |
| C20 | H33 | 1.092015 |
| C21 | H36 | 1.086889 |
| C21 | H34 | 1.086897 |
| C21 | H35 | 1.085343 |
| C22 | C24 | 1.388319 |
| C22 | H37 | 1.081506 |
| C23 | H38 | 1.080730 |
| C23 | C24 | 1.384243 |
| C24 | H39 | 1.081083 |
| C26 | H41 | 1.090983 |
| C26 | H42 | 1.089365 |
| C26 | H40 | 1.091056 |
| C27 | H43 | 1.085185 |
| C27 | H45 | 1.089084 |
| C27 | H44 | 1.088988 |
Solvation input
| CPCM Dielectric | -0.05733074Eh |
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 | -1726.39796791 | Eh |
| Nuclear Repulsion | 2843.51430527 | Eh |
| Electronic Energy | -4569.91227318 | Eh |
| One Electron Energy | -8020.88607759 | Eh |
| Two Electron Energy | 3450.97380441 | Eh |
| Potential Energy | -3446.57113421 | Eh |
| Kinetic Energy | 1720.17316630 | Eh |
| Virial Ratio | 2.00361871 | |
| Dispersion correction | -0.022614942 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.08216 | -19.16298 | 1.91918 |
| y | -12.16024 | 11.04351 | -1.11673 |
| z | -16.87240 | 13.21829 | -3.65411 |
| μ [Debye] | 10.86834 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39796791 | Eh |
| Final Single Point Energy | -1726.42058285 | |
| CPCM Dielectric | -0.05733074 | Eh |
| Nuclear Repulsion | 2843.51430527 | Eh |
| Dispersion correction | -0.022614942 | Eh |
Report data
This HTML file
