GENERAL INFO
| Title: | propoxycarbazone-Na_CONF18_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429633 |
| 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 | 1.449094 |
| S1 | N11 | 1.673885 |
| S1 | C13 | 1.774817 |
| S1 | O3 | 1.444327 |
| O2 | C14 | 1.304015 |
| O2 | C18 | 1.443036 |
| O5 | C16 | 1.217056 |
| O6 | C17 | 1.202982 |
| O7 | C25 | 1.317632 |
| O7 | C27 | 1.430398 |
| O8 | C25 | 1.202457 |
| N9 | C21 | 1.445726 |
| N9 | C16 | 1.362963 |
| N9 | C14 | 1.366603 |
| N10 | C16 | 1.381520 |
| N10 | C17 | 1.389029 |
| N10 | N12 | 1.374155 |
| N11 | H28 | 1.021279 |
| N11 | C17 | 1.365705 |
| N12 | C14 | 1.283530 |
| C13 | C15 | 1.396463 |
| C13 | C19 | 1.386685 |
| C15 | C25 | 1.493891 |
| C15 | C22 | 1.388196 |
| C18 | H29 | 1.088931 |
| C18 | H30 | 1.092423 |
| C18 | C20 | 1.514831 |
| C19 | H31 | 1.079940 |
| C19 | C23 | 1.385976 |
| C20 | H33 | 1.091881 |
| C20 | H32 | 1.092595 |
| C20 | C26 | 1.521444 |
| C21 | H36 | 1.087762 |
| C21 | H35 | 1.085985 |
| C21 | H34 | 1.087389 |
| C22 | H37 | 1.081835 |
| C22 | C24 | 1.387068 |
| C23 | H38 | 1.081193 |
| C23 | C24 | 1.384469 |
| C24 | H39 | 1.081469 |
| C26 | H41 | 1.091377 |
| C26 | H42 | 1.089835 |
| C26 | H40 | 1.091309 |
| C27 | H43 | 1.085659 |
| C27 | H44 | 1.089587 |
| C27 | H45 | 1.089791 |
Solvation input
| CPCM Dielectric | -0.04601950Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1726.40110003 | Eh |
| Nuclear Repulsion | 2873.30769581 | Eh |
| Electronic Energy | -4599.70879584 | Eh |
| One Electron Energy | -8078.83368134 | Eh |
| Two Electron Energy | 3479.12488550 | Eh |
| Potential Energy | -3446.59873942 | Eh |
| Kinetic Energy | 1720.19763938 | Eh |
| Virial Ratio | 2.00360625 | |
| Dispersion correction | -0.023896582 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.17263 | -25.40199 | 4.77064 |
| y | -13.12778 | 11.78745 | -1.34034 |
| z | 6.10764 | -4.62953 | 1.47811 |
| μ [Debye] | 13.14391 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.40110003 | Eh |
| Final Single Point Energy | -1726.42499662 | |
| CPCM Dielectric | -0.0460195 | Eh |
| Nuclear Repulsion | 2873.30769581 | Eh |
| Dispersion correction | -0.023896582 | Eh |
Report data
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