GENERAL INFO
| Title: | propoxycarbazone-Na_CONF166_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429672 |
| 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 | 1.445385 |
| S1 | N11 | 1.676707 |
| S1 | O3 | 1.440019 |
| S1 | C13 | 1.781012 |
| O2 | C14 | 1.310805 |
| O2 | C18 | 1.434486 |
| O5 | C16 | 1.209961 |
| O6 | C17 | 1.196140 |
| O7 | C27 | 1.423736 |
| O7 | C25 | 1.323458 |
| O8 | C25 | 1.199115 |
| N9 | C21 | 1.441205 |
| N9 | C16 | 1.375839 |
| N9 | C14 | 1.366586 |
| N10 | C16 | 1.382925 |
| N10 | C17 | 1.403380 |
| N10 | N12 | 1.374379 |
| N11 | H28 | 1.019660 |
| N11 | C17 | 1.369071 |
| N12 | C14 | 1.279374 |
| C13 | C19 | 1.384982 |
| C13 | C15 | 1.394535 |
| C15 | C22 | 1.388578 |
| C15 | C25 | 1.494667 |
| C18 | H30 | 1.093588 |
| C18 | C20 | 1.511692 |
| C18 | H29 | 1.093532 |
| C19 | C23 | 1.385946 |
| C19 | H31 | 1.079865 |
| C20 | H33 | 1.092445 |
| C20 | C26 | 1.522700 |
| C20 | H32 | 1.092400 |
| C21 | H35 | 1.088369 |
| C21 | H34 | 1.086352 |
| C21 | H36 | 1.088300 |
| C22 | H37 | 1.081516 |
| C22 | C24 | 1.386561 |
| C23 | C24 | 1.383950 |
| C23 | H38 | 1.081271 |
| C24 | H39 | 1.081719 |
| C26 | H41 | 1.088851 |
| C26 | H40 | 1.090735 |
| C26 | H42 | 1.090753 |
| C27 | H43 | 1.089664 |
| C27 | H45 | 1.086250 |
| C27 | H44 | 1.090296 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1726.37137698 | Eh |
| Nuclear Repulsion | 2812.05972312 | Eh |
| Electronic Energy | -4538.43110010 | Eh |
| One Electron Energy | -7956.53300416 | Eh |
| Two Electron Energy | 3418.10190407 | Eh |
| Potential Energy | -3446.60055525 | Eh |
| Kinetic Energy | 1720.22917827 | Eh |
| Virial Ratio | 2.00357057 | |
| Dispersion correction | -0.021945446 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.82270 | -27.60478 | 2.21793 |
| y | -12.55524 | 11.54090 | -1.01433 |
| z | 6.64592 | -4.87433 | 1.77159 |
| μ [Debye] | 7.66199 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.37137698 | Eh |
| Final Single Point Energy | -1726.39332242 | |
| Nuclear Repulsion | 2812.05972312 | Eh |
| Dispersion correction | -0.021945446 | Eh |
Report data
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