GENERAL INFO
| Title: | propoxycarbazone-Na_CONF13_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429650 |
| 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 | 1.449067 |
| S1 | N11 | 1.673635 |
| S1 | O3 | 1.444594 |
| S1 | C13 | 1.775029 |
| O2 | C14 | 1.303905 |
| O2 | C18 | 1.442790 |
| O5 | C16 | 1.217121 |
| O6 | C17 | 1.202969 |
| O7 | C25 | 1.317195 |
| O7 | C27 | 1.430182 |
| O8 | C25 | 1.202702 |
| N9 | C21 | 1.445757 |
| N9 | C16 | 1.363065 |
| N9 | C14 | 1.366903 |
| N10 | C16 | 1.381540 |
| N10 | C17 | 1.389147 |
| N10 | N12 | 1.374830 |
| N11 | H28 | 1.021183 |
| N11 | C17 | 1.365748 |
| N12 | C14 | 1.283589 |
| C13 | C19 | 1.386643 |
| C13 | C15 | 1.396855 |
| C15 | C22 | 1.388221 |
| C15 | C25 | 1.493636 |
| C18 | H30 | 1.089180 |
| C18 | H29 | 1.092551 |
| C18 | C20 | 1.514266 |
| C19 | C23 | 1.385992 |
| C19 | H31 | 1.079933 |
| C20 | C26 | 1.522139 |
| C20 | H32 | 1.091652 |
| C20 | H33 | 1.092536 |
| C21 | H34 | 1.087717 |
| C21 | H36 | 1.086009 |
| C21 | H35 | 1.087461 |
| C22 | C24 | 1.387141 |
| C22 | H37 | 1.081918 |
| C23 | C24 | 1.384362 |
| C23 | H38 | 1.081187 |
| C24 | H39 | 1.081480 |
| C26 | H40 | 1.091416 |
| C26 | H41 | 1.089783 |
| C26 | H42 | 1.091569 |
| C27 | H43 | 1.089880 |
| C27 | H44 | 1.085825 |
| C27 | H45 | 1.089507 |
Solvation input
| CPCM Dielectric | -0.04586657Eh |
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 | -1726.40119257 | Eh |
| Nuclear Repulsion | 2862.53482195 | Eh |
| Electronic Energy | -4588.93601452 | Eh |
| One Electron Energy | -8057.35275531 | Eh |
| Two Electron Energy | 3468.41674079 | Eh |
| Potential Energy | -3446.59216289 | Eh |
| Kinetic Energy | 1720.19097032 | Eh |
| Virial Ratio | 2.00361019 | |
| Dispersion correction | -0.023747313 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.83965 | -26.18490 | 4.65475 |
| y | -10.38545 | 9.22995 | -1.15551 |
| z | 0.38849 | 1.24441 | 1.63290 |
| μ [Debye] | 12.87771 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.40119257 | Eh |
| Final Single Point Energy | -1726.42493988 | |
| CPCM Dielectric | -0.04586657 | Eh |
| Nuclear Repulsion | 2862.53482195 | Eh |
| Dispersion correction | -0.023747313 | Eh |
Report data
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