GENERAL INFO
| Title: | propoxycarbazone-Na_CONF106_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429683 |
| 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 | 1.677570 |
| S1 | O3 | 1.445367 |
| S1 | C13 | 1.779849 |
| S1 | O4 | 1.439517 |
| O2 | C14 | 1.311039 |
| O2 | C18 | 1.436372 |
| O5 | C16 | 1.209865 |
| O6 | C17 | 1.196282 |
| O7 | C27 | 1.424059 |
| O7 | C25 | 1.322668 |
| O8 | C25 | 1.199048 |
| N9 | C14 | 1.366536 |
| N9 | C21 | 1.441405 |
| N9 | C16 | 1.376054 |
| N10 | C16 | 1.382612 |
| N10 | C17 | 1.402795 |
| N10 | N12 | 1.374219 |
| N11 | H28 | 1.020066 |
| N11 | C17 | 1.369462 |
| N12 | C14 | 1.279743 |
| C13 | C19 | 1.385037 |
| C13 | C15 | 1.393864 |
| C15 | C22 | 1.388085 |
| C15 | C25 | 1.495498 |
| C18 | H29 | 1.092862 |
| C18 | H30 | 1.089941 |
| C18 | C20 | 1.516239 |
| C19 | C23 | 1.386002 |
| C19 | H31 | 1.079974 |
| C20 | C26 | 1.522915 |
| C20 | H32 | 1.090908 |
| C20 | H33 | 1.092621 |
| C21 | H36 | 1.088312 |
| C21 | H34 | 1.088242 |
| C21 | H35 | 1.086333 |
| C22 | C24 | 1.386722 |
| C22 | H37 | 1.081703 |
| C23 | H38 | 1.081249 |
| C23 | C24 | 1.384277 |
| C24 | H39 | 1.081755 |
| C26 | H41 | 1.090606 |
| C26 | H42 | 1.088850 |
| C26 | H40 | 1.091245 |
| C27 | H43 | 1.086215 |
| C27 | H45 | 1.089623 |
| C27 | H44 | 1.090205 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1726.37084984 | Eh |
| Nuclear Repulsion | 2838.98144888 | Eh |
| Electronic Energy | -4565.35229872 | Eh |
| One Electron Energy | -8010.36508848 | Eh |
| Two Electron Energy | 3445.01278976 | Eh |
| Potential Energy | -3446.60113854 | Eh |
| Kinetic Energy | 1720.23028870 | Eh |
| Virial Ratio | 2.00356962 | |
| Dispersion correction | -0.022538240 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.84606 | -19.39505 | 1.45101 |
| y | -12.16191 | 11.42179 | -0.74012 |
| z | -16.22835 | 13.88482 | -2.34353 |
| μ [Debye] | 7.25430 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.37084984 | Eh |
| Final Single Point Energy | -1726.39338808 | |
| Nuclear Repulsion | 2838.98144888 | Eh |
| Dispersion correction | -0.022538240 | Eh |
Report data
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