GENERAL INFO
| Title: | propoxycarbazone-Na_CONF140_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429581 |
| 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 | 1.670970 |
| S1 | O3 | 1.450041 |
| S1 | C13 | 1.772125 |
| S1 | O4 | 1.446115 |
| O2 | C14 | 1.301392 |
| O2 | C18 | 1.443818 |
| O5 | C16 | 1.218707 |
| O6 | C17 | 1.204638 |
| O7 | C25 | 1.316049 |
| O7 | C27 | 1.432275 |
| O8 | C25 | 1.204838 |
| N9 | C21 | 1.447303 |
| N9 | C16 | 1.360645 |
| N9 | C14 | 1.367337 |
| N10 | C16 | 1.382530 |
| N10 | C17 | 1.387042 |
| N10 | N12 | 1.376505 |
| N11 | H28 | 1.022070 |
| N11 | C17 | 1.366861 |
| N12 | C14 | 1.284996 |
| C13 | C19 | 1.386589 |
| C13 | C15 | 1.397080 |
| C15 | C22 | 1.387633 |
| C15 | C25 | 1.493215 |
| C18 | C20 | 1.508602 |
| C18 | H30 | 1.091539 |
| C18 | H29 | 1.092510 |
| C19 | C23 | 1.386433 |
| C19 | H31 | 1.079638 |
| C20 | H32 | 1.092583 |
| C20 | H33 | 1.092269 |
| C20 | C26 | 1.521007 |
| C21 | H35 | 1.086710 |
| C21 | H36 | 1.087048 |
| C21 | H34 | 1.085326 |
| C22 | C24 | 1.387525 |
| C22 | H37 | 1.081508 |
| C23 | H38 | 1.080744 |
| C23 | C24 | 1.384239 |
| C24 | H39 | 1.081029 |
| C26 | H41 | 1.090100 |
| C26 | H42 | 1.089887 |
| C26 | H40 | 1.091378 |
| C27 | H44 | 1.088904 |
| C27 | H45 | 1.084998 |
| C27 | H43 | 1.089173 |
Solvation input
| CPCM Dielectric | -0.05736663Eh |
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 | -1726.39924130 | Eh |
| Nuclear Repulsion | 2847.01430832 | Eh |
| Electronic Energy | -4573.41354962 | Eh |
| One Electron Energy | -8026.31776989 | Eh |
| Two Electron Energy | 3452.90422026 | Eh |
| Potential Energy | -3446.57749313 | Eh |
| Kinetic Energy | 1720.17825183 | Eh |
| Virial Ratio | 2.00361648 | |
| Dispersion correction | -0.023554150 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.30053 | -28.77518 | 4.52535 |
| y | -7.75012 | 6.45401 | -1.29611 |
| z | -15.80282 | 12.91359 | -2.88924 |
| μ [Debye] | 14.03900 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.3992413 | Eh |
| Final Single Point Energy | -1726.42279545 | |
| CPCM Dielectric | -0.05736663 | Eh |
| Nuclear Repulsion | 2847.01430832 | Eh |
| Dispersion correction | -0.023554150 | Eh |
Report data
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