GENERAL INFO
| Title: | propoxycarbazone-Na_CONF178_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429669 |
| 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 | 1.676111 |
| S1 | O3 | 1.445378 |
| S1 | C13 | 1.781579 |
| S1 | O4 | 1.439959 |
| O2 | C14 | 1.310321 |
| O2 | C18 | 1.435551 |
| O5 | C16 | 1.209934 |
| O6 | C17 | 1.196127 |
| O7 | C27 | 1.423822 |
| O7 | C25 | 1.323602 |
| O8 | C25 | 1.199112 |
| N9 | C14 | 1.366514 |
| N9 | C21 | 1.441134 |
| N9 | C16 | 1.375721 |
| N10 | C16 | 1.383042 |
| N10 | C17 | 1.403441 |
| N10 | N12 | 1.374374 |
| N11 | H28 | 1.019899 |
| N11 | C17 | 1.369149 |
| N12 | C14 | 1.279453 |
| C13 | C19 | 1.384849 |
| C13 | C15 | 1.394656 |
| C15 | C22 | 1.388596 |
| C15 | C25 | 1.494612 |
| C18 | C20 | 1.510899 |
| C18 | H29 | 1.092815 |
| C18 | H30 | 1.093634 |
| C19 | C23 | 1.386083 |
| C19 | H31 | 1.079906 |
| C20 | H33 | 1.092871 |
| C20 | H32 | 1.092869 |
| C20 | C26 | 1.522164 |
| C21 | H34 | 1.088425 |
| C21 | H36 | 1.086355 |
| C21 | H35 | 1.088357 |
| C22 | C24 | 1.386684 |
| C22 | H37 | 1.081542 |
| C23 | H38 | 1.081284 |
| C23 | C24 | 1.383871 |
| C24 | H39 | 1.081712 |
| C26 | H41 | 1.089430 |
| C26 | H40 | 1.091117 |
| C26 | H42 | 1.089231 |
| C27 | H43 | 1.089666 |
| C27 | H45 | 1.090342 |
| C27 | H44 | 1.086230 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1726.37136277 | Eh |
| Nuclear Repulsion | 2819.77134216 | Eh |
| Electronic Energy | -4546.14270492 | Eh |
| One Electron Energy | -7971.95252529 | Eh |
| Two Electron Energy | 3425.80982036 | Eh |
| Potential Energy | -3446.60285940 | Eh |
| Kinetic Energy | 1720.23149664 | Eh |
| Virial Ratio | 2.00356921 | |
| Dispersion correction | -0.022313862 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.86901 | -27.15600 | 1.71301 |
| y | -6.13568 | 5.56689 | -0.56879 |
| z | -13.95713 | 11.55365 | -2.40348 |
| μ [Debye] | 7.64004 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.37136277 | Eh |
| Final Single Point Energy | -1726.39367663 | |
| Nuclear Repulsion | 2819.77134216 | Eh |
| Dispersion correction | -0.022313862 | Eh |
Report data
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