GENERAL INFO
| Title: | propoxycarbazone-Na_CONF81_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429534 |
| 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 | 1.671212 |
| S1 | O3 | 1.450612 |
| S1 | C13 | 1.769809 |
| S1 | O4 | 1.446275 |
| O2 | C14 | 1.304234 |
| O2 | C18 | 1.444626 |
| O5 | C16 | 1.217163 |
| O6 | C17 | 1.205063 |
| O7 | C27 | 1.433657 |
| O7 | C25 | 1.315293 |
| O8 | C25 | 1.205383 |
| N9 | C14 | 1.367103 |
| N9 | C21 | 1.447527 |
| N9 | C16 | 1.362266 |
| N10 | C16 | 1.383321 |
| N10 | C17 | 1.385617 |
| N10 | N12 | 1.376008 |
| N11 | H28 | 1.022102 |
| N11 | C17 | 1.367235 |
| N12 | C14 | 1.284624 |
| C13 | C19 | 1.385566 |
| C13 | C15 | 1.396017 |
| C15 | C22 | 1.387242 |
| C15 | C25 | 1.494122 |
| C18 | H29 | 1.091724 |
| C18 | H30 | 1.088395 |
| C18 | C20 | 1.514000 |
| C19 | C23 | 1.386593 |
| C19 | H31 | 1.079881 |
| C20 | C26 | 1.521859 |
| C20 | H32 | 1.091483 |
| C20 | H33 | 1.091999 |
| C21 | H35 | 1.086975 |
| C21 | H36 | 1.086811 |
| C21 | H34 | 1.085354 |
| C22 | C24 | 1.388362 |
| C22 | H37 | 1.081533 |
| C23 | H38 | 1.080740 |
| C23 | C24 | 1.384369 |
| C24 | H39 | 1.081088 |
| C26 | H41 | 1.090976 |
| C26 | H42 | 1.089381 |
| C26 | H40 | 1.091016 |
| C27 | H44 | 1.089156 |
| C27 | H43 | 1.088957 |
| C27 | H45 | 1.085188 |
Solvation input
| CPCM Dielectric | -0.05677749Eh |
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 | -1726.39751480 | Eh |
| Nuclear Repulsion | 2857.43751671 | Eh |
| Electronic Energy | -4583.83503152 | Eh |
| One Electron Energy | -8048.76784530 | Eh |
| Two Electron Energy | 3464.93281378 | Eh |
| Potential Energy | -3446.57611700 | Eh |
| Kinetic Energy | 1720.17860220 | Eh |
| Virial Ratio | 2.00361527 | |
| Dispersion correction | -0.022899639 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.41205 | -19.31923 | 2.09282 |
| y | -13.00399 | 11.69951 | -1.30449 |
| z | -16.86465 | 13.22222 | -3.64243 |
| μ [Debye] | 11.18070 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.3975148 | Eh |
| Final Single Point Energy | -1726.42041444 | |
| CPCM Dielectric | -0.05677749 | Eh |
| Nuclear Repulsion | 2857.43751671 | Eh |
| Dispersion correction | -0.022899639 | Eh |
Report data
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