GENERAL INFO
| Title: | propoxycarbazone-Na_CONF68_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429543 |
| 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 | 1.450830 |
| S1 | N11 | 1.671823 |
| S1 | O3 | 1.445997 |
| S1 | C13 | 1.771026 |
| O2 | C14 | 1.304025 |
| O2 | C18 | 1.443966 |
| O5 | C16 | 1.217121 |
| O6 | C17 | 1.205003 |
| O7 | C27 | 1.433433 |
| O7 | C25 | 1.315448 |
| O8 | C25 | 1.205277 |
| N9 | C21 | 1.447394 |
| N9 | C16 | 1.362302 |
| N9 | C14 | 1.367137 |
| N10 | C16 | 1.383602 |
| N10 | C17 | 1.385202 |
| N10 | N12 | 1.375871 |
| N11 | H28 | 1.021822 |
| N11 | C17 | 1.366854 |
| N12 | C14 | 1.284497 |
| C13 | C19 | 1.385478 |
| C13 | C15 | 1.395970 |
| C15 | C22 | 1.387320 |
| C15 | C25 | 1.493761 |
| C18 | H30 | 1.088438 |
| C18 | H29 | 1.091943 |
| C18 | C20 | 1.513900 |
| C19 | C23 | 1.386491 |
| C19 | H31 | 1.079808 |
| C20 | C26 | 1.522016 |
| C20 | H32 | 1.091025 |
| C20 | H33 | 1.091968 |
| C21 | H36 | 1.086879 |
| C21 | H35 | 1.085376 |
| C21 | H34 | 1.086812 |
| C22 | H37 | 1.081464 |
| C22 | C24 | 1.388233 |
| C23 | C24 | 1.384270 |
| C23 | H38 | 1.080712 |
| C24 | H39 | 1.081053 |
| C26 | H40 | 1.091005 |
| C26 | H41 | 1.089245 |
| C26 | H42 | 1.090977 |
| C27 | H44 | 1.089155 |
| C27 | H45 | 1.088947 |
| C27 | H43 | 1.085222 |
Solvation input
| CPCM Dielectric | -0.05653659Eh |
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 | -1726.39720482 | Eh |
| Nuclear Repulsion | 2854.34997854 | Eh |
| Electronic Energy | -4580.74718336 | Eh |
| One Electron Energy | -8042.64210221 | Eh |
| Two Electron Energy | 3461.89491886 | Eh |
| Potential Energy | -3446.58307946 | Eh |
| Kinetic Energy | 1720.18587464 | Eh |
| Virial Ratio | 2.00361085 | |
| Dispersion correction | -0.022932517 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.02300 | -23.11072 | 2.91228 |
| y | -10.93546 | 9.71751 | -1.21794 |
| z | 3.70529 | -0.79764 | 2.90765 |
| μ [Debye] | 10.90879 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39720482 | Eh |
| Final Single Point Energy | -1726.42013734 | |
| CPCM Dielectric | -0.05653659 | Eh |
| Nuclear Repulsion | 2854.34997854 | Eh |
| Dispersion correction | -0.022932517 | Eh |
Report data
This HTML file
