GENERAL INFO
| Title: | propoxycarbazone-Na_CONF136_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429645 |
| 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 | O3 | 1.445178 |
| S1 | O4 | 1.449767 |
| S1 | N11 | 1.672511 |
| S1 | C13 | 1.773410 |
| O2 | C14 | 1.302994 |
| O2 | C18 | 1.442196 |
| O5 | C16 | 1.217038 |
| O6 | C17 | 1.202696 |
| O7 | C25 | 1.316833 |
| O7 | C27 | 1.430616 |
| O8 | C25 | 1.202692 |
| N9 | C21 | 1.445925 |
| N9 | C16 | 1.362987 |
| N9 | C14 | 1.366432 |
| N10 | C16 | 1.381743 |
| N10 | C17 | 1.389425 |
| N10 | N12 | 1.375046 |
| N11 | H28 | 1.021264 |
| N11 | C17 | 1.366268 |
| N12 | C14 | 1.283676 |
| C13 | C19 | 1.386536 |
| C13 | C15 | 1.396627 |
| C15 | C22 | 1.387939 |
| C15 | C25 | 1.494081 |
| C18 | H30 | 1.092875 |
| C18 | C20 | 1.510010 |
| C18 | H29 | 1.092704 |
| C19 | C23 | 1.386143 |
| C19 | H31 | 1.079842 |
| C20 | H33 | 1.092701 |
| C20 | C26 | 1.521469 |
| C20 | H32 | 1.092597 |
| C21 | H36 | 1.087831 |
| C21 | H35 | 1.085992 |
| C21 | H34 | 1.087410 |
| C22 | H37 | 1.081799 |
| C22 | C24 | 1.387180 |
| C23 | C24 | 1.384310 |
| C23 | H38 | 1.081144 |
| C24 | H39 | 1.081417 |
| C26 | H42 | 1.089726 |
| C26 | H41 | 1.091325 |
| C26 | H40 | 1.091320 |
| C27 | H45 | 1.085471 |
| C27 | H43 | 1.089484 |
| C27 | H44 | 1.089653 |
Solvation input
| CPCM Dielectric | -0.04680928Eh |
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 | -1726.40266155 | Eh |
| Nuclear Repulsion | 2842.72343695 | Eh |
| Electronic Energy | -4569.12609850 | Eh |
| One Electron Energy | -8017.61256382 | Eh |
| Two Electron Energy | 3448.48646532 | Eh |
| Potential Energy | -3446.59370516 | Eh |
| Kinetic Energy | 1720.19104361 | Eh |
| Virial Ratio | 2.00361100 | |
| Dispersion correction | -0.023289535 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.20960 | -30.41187 | 4.79773 |
| y | -11.98417 | 10.55242 | -1.43175 |
| z | 4.31414 | -2.73878 | 1.57536 |
| μ [Debye] | 13.34139 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.40266155 | Eh |
| Final Single Point Energy | -1726.42595108 | |
| CPCM Dielectric | -0.04680928 | Eh |
| Nuclear Repulsion | 2842.72343695 | Eh |
| Dispersion correction | -0.023289535 | Eh |
Report data
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