GENERAL INFO
| Title: | propoxycarbazone-Na_CONF109_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429591 |
| 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 | 1.674691 |
| S1 | O4 | 1.447222 |
| S1 | O3 | 1.447244 |
| S1 | C13 | 1.776116 |
| O2 | C18 | 1.444983 |
| O2 | C14 | 1.301062 |
| O5 | C16 | 1.217326 |
| O6 | C17 | 1.204386 |
| O7 | C25 | 1.313201 |
| O7 | C27 | 1.434180 |
| O8 | C25 | 1.206427 |
| N9 | C16 | 1.360806 |
| N9 | C14 | 1.367483 |
| N9 | C21 | 1.447517 |
| N10 | N12 | 1.376885 |
| N10 | C16 | 1.383733 |
| N10 | C17 | 1.383536 |
| N11 | H28 | 1.021928 |
| N11 | C17 | 1.371675 |
| N12 | C14 | 1.284829 |
| C13 | C19 | 1.385828 |
| C13 | C15 | 1.395953 |
| C15 | C25 | 1.495099 |
| C15 | C22 | 1.387489 |
| C18 | C20 | 1.508100 |
| C18 | H29 | 1.091403 |
| C18 | H30 | 1.092302 |
| C19 | C23 | 1.386447 |
| C19 | H31 | 1.080210 |
| C20 | C26 | 1.520650 |
| C20 | H33 | 1.092465 |
| C20 | H32 | 1.092217 |
| C21 | H34 | 1.086420 |
| C21 | H36 | 1.086942 |
| C21 | H35 | 1.085313 |
| C22 | H37 | 1.081537 |
| C22 | C24 | 1.387236 |
| C23 | C24 | 1.383992 |
| C23 | H38 | 1.080670 |
| C24 | H39 | 1.080792 |
| C26 | H40 | 1.089908 |
| C26 | H42 | 1.089712 |
| C26 | H41 | 1.091293 |
| C27 | H44 | 1.089066 |
| C27 | H45 | 1.084943 |
| C27 | H43 | 1.088477 |
Solvation input
| CPCM Dielectric | -0.05662940Eh |
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 | -1726.39531042 | Eh |
| Nuclear Repulsion | 2922.61052212 | Eh |
| Electronic Energy | -4649.00583254 | Eh |
| One Electron Energy | -8178.62815277 | Eh |
| Two Electron Energy | 3529.62232023 | Eh |
| Potential Energy | -3446.58220692 | Eh |
| Kinetic Energy | 1720.18689650 | Eh |
| Virial Ratio | 2.00360915 | |
| Dispersion correction | -0.025454001 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.33621 | -28.10044 | 3.23578 |
| y | -10.37176 | 9.29021 | -1.08155 |
| z | 11.49050 | -9.07776 | 2.41274 |
| μ [Debye] | 10.62135 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39531042 | Eh |
| Final Single Point Energy | -1726.42076442 | |
| CPCM Dielectric | -0.0566294 | Eh |
| Nuclear Repulsion | 2922.61052212 | Eh |
| Dispersion correction | -0.025454001 | Eh |
Report data
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