GENERAL INFO
| Title: | propoxycarbazone-Na_CONF92_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429654 |
| 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 | 1.445040 |
| S1 | N11 | 1.681048 |
| S1 | C13 | 1.781725 |
| S1 | O3 | 1.439806 |
| O2 | C14 | 1.309936 |
| O2 | C18 | 1.440604 |
| O5 | C16 | 1.213809 |
| O6 | C17 | 1.195291 |
| O7 | C25 | 1.325183 |
| O7 | C27 | 1.424660 |
| O8 | C25 | 1.197519 |
| N9 | C16 | 1.373566 |
| N9 | C14 | 1.368018 |
| N9 | C21 | 1.442063 |
| N10 | C16 | 1.379418 |
| N10 | C17 | 1.406968 |
| N10 | N12 | 1.373395 |
| N11 | H28 | 1.018279 |
| N11 | C17 | 1.367236 |
| N12 | C14 | 1.279655 |
| C13 | C15 | 1.396082 |
| C13 | C19 | 1.386734 |
| C15 | C25 | 1.495563 |
| C15 | C22 | 1.388964 |
| C18 | C20 | 1.514781 |
| C18 | H29 | 1.089878 |
| C18 | H30 | 1.091262 |
| C19 | H31 | 1.079699 |
| C19 | C23 | 1.385477 |
| C20 | C26 | 1.522399 |
| C20 | H33 | 1.092969 |
| C20 | H32 | 1.093724 |
| C21 | H34 | 1.088191 |
| C21 | H36 | 1.086246 |
| C21 | H35 | 1.088131 |
| C22 | C24 | 1.385639 |
| C22 | H37 | 1.081535 |
| C23 | H38 | 1.081297 |
| C23 | C24 | 1.384099 |
| C24 | H39 | 1.081671 |
| C26 | H41 | 1.089679 |
| C26 | H42 | 1.090040 |
| C26 | H40 | 1.089478 |
| C27 | H43 | 1.085961 |
| C27 | H44 | 1.089868 |
| C27 | H45 | 1.089737 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1726.36971357 | Eh |
| Nuclear Repulsion | 2880.86304162 | Eh |
| Electronic Energy | -4607.23275520 | Eh |
| One Electron Energy | -8093.36174926 | Eh |
| Two Electron Energy | 3486.12899407 | Eh |
| Potential Energy | -3446.60167351 | Eh |
| Kinetic Energy | 1720.23195994 | Eh |
| Virial Ratio | 2.00356798 | |
| Dispersion correction | -0.024434432 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.50023 | -24.95660 | 3.54363 |
| y | -10.61221 | 9.62333 | -0.98887 |
| z | 7.24459 | -6.48355 | 0.76104 |
| μ [Debye] | 9.54930 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.36971357 | Eh |
| Final Single Point Energy | -1726.394148 | |
| Nuclear Repulsion | 2880.86304162 | Eh |
| Dispersion correction | -0.024434432 | Eh |
Report data
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