GENERAL INFO
| Title: | propoxycarbazone-Na_CONF168_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429571 |
| 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 | 1.445852 |
| S1 | O4 | 1.451080 |
| S1 | N11 | 1.672387 |
| S1 | C13 | 1.775078 |
| O2 | C14 | 1.301711 |
| O2 | C18 | 1.443161 |
| O5 | C16 | 1.217198 |
| O6 | C17 | 1.205479 |
| O7 | C27 | 1.432402 |
| O7 | C25 | 1.316306 |
| O8 | C25 | 1.205519 |
| N9 | C21 | 1.447026 |
| N9 | C16 | 1.361571 |
| N9 | C14 | 1.366922 |
| N10 | C16 | 1.384310 |
| N10 | C17 | 1.385232 |
| N10 | N12 | 1.376386 |
| N11 | H28 | 1.022539 |
| N11 | C17 | 1.366932 |
| N12 | C14 | 1.284794 |
| C13 | C15 | 1.396822 |
| C13 | C19 | 1.385336 |
| C15 | C22 | 1.387982 |
| C15 | C25 | 1.492122 |
| C18 | C20 | 1.508586 |
| C18 | H29 | 1.091544 |
| C18 | H30 | 1.092562 |
| C19 | H31 | 1.079875 |
| C19 | C23 | 1.386699 |
| C20 | C26 | 1.521130 |
| C20 | H33 | 1.092557 |
| C20 | H32 | 1.092204 |
| C21 | H34 | 1.087094 |
| C21 | H36 | 1.085394 |
| C21 | H35 | 1.086697 |
| C22 | H37 | 1.081359 |
| C22 | C24 | 1.388000 |
| C23 | H38 | 1.080748 |
| C23 | C24 | 1.383998 |
| C24 | H39 | 1.081025 |
| C26 | H40 | 1.090058 |
| C26 | H42 | 1.089834 |
| C26 | H41 | 1.091429 |
| C27 | H45 | 1.089017 |
| C27 | H44 | 1.085246 |
| C27 | H43 | 1.089031 |
Solvation input
| CPCM Dielectric | -0.05732823Eh |
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 | -1726.39831103 | Eh |
| Nuclear Repulsion | 2854.61928391 | Eh |
| Electronic Energy | -4581.01759495 | Eh |
| One Electron Energy | -8043.06030056 | Eh |
| Two Electron Energy | 3462.04270562 | Eh |
| Potential Energy | -3446.58572706 | Eh |
| Kinetic Energy | 1720.18741603 | Eh |
| Virial Ratio | 2.00361059 | |
| Dispersion correction | -0.022986155 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.16909 | -27.93020 | 3.23889 |
| y | -11.04026 | 9.20698 | -1.83327 |
| z | 12.52012 | -9.56468 | 2.95544 |
| μ [Debye] | 12.07981 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39831103 | Eh |
| Final Single Point Energy | -1726.42129719 | |
| CPCM Dielectric | -0.05732823 | Eh |
| Nuclear Repulsion | 2854.61928391 | Eh |
| Dispersion correction | -0.022986155 | Eh |
Report data
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