GENERAL INFO
| Title: | propoxycarbazone-Na_CONF171_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429634 |
| 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 | 1.448932 |
| S1 | N11 | 1.670966 |
| S1 | O3 | 1.445062 |
| S1 | C13 | 1.775152 |
| O2 | C14 | 1.303381 |
| O2 | C18 | 1.441599 |
| O5 | C16 | 1.215581 |
| O6 | C17 | 1.203211 |
| O7 | C27 | 1.430894 |
| O7 | C25 | 1.317066 |
| O8 | C25 | 1.203515 |
| N9 | C21 | 1.445582 |
| N9 | C16 | 1.363874 |
| N9 | C14 | 1.366019 |
| N10 | C16 | 1.383096 |
| N10 | C17 | 1.388982 |
| N10 | N12 | 1.375704 |
| N11 | H28 | 1.021510 |
| N11 | C17 | 1.366743 |
| N12 | C14 | 1.283602 |
| C13 | C19 | 1.385466 |
| C13 | C15 | 1.397735 |
| C15 | C22 | 1.388448 |
| C15 | C25 | 1.493727 |
| C18 | H30 | 1.092862 |
| C18 | C20 | 1.510420 |
| C18 | H29 | 1.092766 |
| C19 | C23 | 1.387026 |
| C19 | H31 | 1.080091 |
| C20 | H33 | 1.092718 |
| C20 | C26 | 1.521440 |
| C20 | H32 | 1.092669 |
| C21 | H34 | 1.087750 |
| C21 | H36 | 1.086016 |
| C21 | H35 | 1.087516 |
| C22 | H37 | 1.081576 |
| C22 | C24 | 1.387929 |
| C23 | C24 | 1.383513 |
| C23 | H38 | 1.081182 |
| C24 | H39 | 1.081508 |
| C26 | H42 | 1.089782 |
| C26 | H41 | 1.091312 |
| C26 | H40 | 1.091366 |
| C27 | H45 | 1.089671 |
| C27 | H44 | 1.086014 |
| C27 | H43 | 1.089863 |
Solvation input
| CPCM Dielectric | -0.04779942Eh |
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 | -1726.40286503 | Eh |
| Nuclear Repulsion | 2817.86606602 | Eh |
| Electronic Energy | -4544.26893105 | Eh |
| One Electron Energy | -7969.32322071 | Eh |
| Two Electron Energy | 3425.05428966 | Eh |
| Potential Energy | -3446.58417737 | Eh |
| Kinetic Energy | 1720.18131234 | Eh |
| Virial Ratio | 2.00361680 | |
| Dispersion correction | -0.021989076 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.39687 | -27.48249 | 2.91437 |
| y | -12.74379 | 11.26608 | -1.47771 |
| z | 7.95653 | -5.11817 | 2.83836 |
| μ [Debye] | 11.00146 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.40286503 | Eh |
| Final Single Point Energy | -1726.4248541 | |
| CPCM Dielectric | -0.04779942 | Eh |
| Nuclear Repulsion | 2817.86606602 | Eh |
| Dispersion correction | -0.021989076 | Eh |
Report data
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