GENERAL INFO
| Title: | propoxycarbazone-Na_CONF84_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429531 |
| 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 | N11 | 1.671437 |
| S1 | O3 | 1.450643 |
| S1 | C13 | 1.770726 |
| S1 | O4 | 1.446031 |
| O2 | C14 | 1.303331 |
| O2 | C18 | 1.445511 |
| O5 | C16 | 1.217163 |
| O6 | C17 | 1.205106 |
| O7 | C25 | 1.315404 |
| O7 | C27 | 1.433477 |
| O8 | C25 | 1.205279 |
| N9 | C21 | 1.447329 |
| N9 | C16 | 1.362035 |
| N9 | C14 | 1.367336 |
| N10 | C16 | 1.383597 |
| N10 | C17 | 1.385706 |
| N10 | N12 | 1.376240 |
| N11 | H28 | 1.022177 |
| N11 | C17 | 1.367036 |
| N12 | C14 | 1.284724 |
| C13 | C19 | 1.385431 |
| C13 | C15 | 1.396135 |
| C15 | C25 | 1.493885 |
| C15 | C22 | 1.387300 |
| C18 | H30 | 1.088449 |
| C18 | H29 | 1.091011 |
| C18 | C20 | 1.513024 |
| C19 | H31 | 1.079882 |
| C19 | C23 | 1.386670 |
| C20 | H33 | 1.091654 |
| C20 | C26 | 1.520566 |
| C20 | H32 | 1.092857 |
| C21 | H36 | 1.086747 |
| C21 | H34 | 1.087003 |
| C21 | H35 | 1.085296 |
| C22 | C24 | 1.388224 |
| C22 | H37 | 1.081517 |
| C23 | H38 | 1.080709 |
| C23 | C24 | 1.384260 |
| C24 | H39 | 1.081060 |
| C26 | H41 | 1.089842 |
| C26 | H40 | 1.091366 |
| C26 | H42 | 1.090524 |
| C27 | H43 | 1.089152 |
| C27 | H45 | 1.089058 |
| C27 | H44 | 1.085210 |
Solvation input
| CPCM Dielectric | -0.05674341Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1726.39705470 | Eh |
| Nuclear Repulsion | 2871.27740076 | Eh |
| Electronic Energy | -4597.67445546 | Eh |
| One Electron Energy | -8076.42400381 | Eh |
| Two Electron Energy | 3478.74954835 | Eh |
| Potential Energy | -3446.58175641 | Eh |
| Kinetic Energy | 1720.18470171 | Eh |
| Virial Ratio | 2.00361145 | |
| Dispersion correction | -0.023458168 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.02958 | -19.75234 | 2.27725 |
| y | -11.55925 | 9.82388 | -1.73536 |
| z | -19.27655 | 15.85007 | -3.42648 |
| μ [Debye] | 11.34966 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.3970547 | Eh |
| Final Single Point Energy | -1726.42051287 | |
| CPCM Dielectric | -0.05674341 | Eh |
| Nuclear Repulsion | 2871.27740076 | Eh |
| Dispersion correction | -0.023458168 | Eh |
Report data
This HTML file
