GENERAL INFO
| Title: | propoxycarbazone-Na_CONF218_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429623 |
| 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 | 1.448682 |
| S1 | N11 | 1.671993 |
| S1 | O3 | 1.444462 |
| S1 | C13 | 1.775187 |
| O2 | C14 | 1.302590 |
| O2 | C18 | 1.442457 |
| O5 | C16 | 1.205286 |
| O6 | C17 | 1.204137 |
| O7 | C27 | 1.430940 |
| O7 | C25 | 1.316402 |
| O8 | C25 | 1.204300 |
| N9 | C14 | 1.361244 |
| N9 | C16 | 1.376087 |
| N9 | C21 | 1.444816 |
| N10 | C17 | 1.381665 |
| N10 | N12 | 1.378873 |
| N10 | C16 | 1.388258 |
| N11 | C17 | 1.371638 |
| N11 | H28 | 1.016456 |
| N12 | C14 | 1.284685 |
| C13 | C19 | 1.385300 |
| C13 | C15 | 1.397682 |
| C15 | C25 | 1.493361 |
| C15 | C22 | 1.388381 |
| C18 | H29 | 1.092956 |
| C18 | C20 | 1.509934 |
| C18 | H30 | 1.092954 |
| C19 | H31 | 1.079961 |
| C19 | C23 | 1.386974 |
| C20 | H32 | 1.092560 |
| C20 | H33 | 1.092635 |
| C20 | C26 | 1.521536 |
| C21 | H34 | 1.086114 |
| C21 | H35 | 1.087874 |
| C21 | H36 | 1.087771 |
| C22 | H37 | 1.081576 |
| C22 | C24 | 1.388045 |
| C23 | C24 | 1.383649 |
| C23 | H38 | 1.081153 |
| C24 | H39 | 1.081496 |
| C26 | H42 | 1.089752 |
| C26 | H40 | 1.091291 |
| C26 | H41 | 1.091268 |
| C27 | H44 | 1.089865 |
| C27 | H43 | 1.085876 |
| C27 | H45 | 1.090032 |
Solvation input
| CPCM Dielectric | -0.04939612Eh |
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 | -1726.40087630 | Eh |
| Nuclear Repulsion | 2842.16226464 | Eh |
| Electronic Energy | -4568.56314095 | Eh |
| One Electron Energy | -8017.40224928 | Eh |
| Two Electron Energy | 3448.83910834 | Eh |
| Potential Energy | -3446.58862323 | Eh |
| Kinetic Energy | 1720.18774693 | Eh |
| Virial Ratio | 2.00361189 | |
| Dispersion correction | -0.022216831 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.53661 | -24.79428 | 2.74233 |
| y | 1.66785 | -3.11517 | -1.44733 |
| z | 19.24610 | -15.91453 | 3.33157 |
| μ [Debye] | 11.56853 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.4008763 | Eh |
| Final Single Point Energy | -1726.42309313 | |
| CPCM Dielectric | -0.04939612 | Eh |
| Nuclear Repulsion | 2842.16226464 | Eh |
| Dispersion correction | -0.022216831 | Eh |
Report data
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