GENERAL INFO
| Title: | propoxycarbazone-Na_CONF163_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429574 |
| 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 | 1.450821 |
| S1 | N11 | 1.672263 |
| S1 | O3 | 1.446623 |
| S1 | C13 | 1.774711 |
| O2 | C18 | 1.444383 |
| O2 | C14 | 1.301872 |
| O5 | C16 | 1.217037 |
| O6 | C17 | 1.205395 |
| O7 | C25 | 1.316012 |
| O7 | C27 | 1.433105 |
| O8 | C25 | 1.205796 |
| N9 | C21 | 1.447137 |
| N9 | C16 | 1.362035 |
| N9 | C14 | 1.366998 |
| N10 | C16 | 1.384116 |
| N10 | C17 | 1.384916 |
| N10 | N12 | 1.376314 |
| N11 | H28 | 1.021720 |
| N11 | C17 | 1.367807 |
| N12 | C14 | 1.284742 |
| C13 | C19 | 1.385624 |
| C13 | C15 | 1.397938 |
| C15 | C25 | 1.492219 |
| C15 | C22 | 1.387852 |
| C18 | C20 | 1.508120 |
| C18 | H30 | 1.091746 |
| C18 | H29 | 1.092483 |
| C19 | C23 | 1.386988 |
| C19 | H31 | 1.079952 |
| C20 | H33 | 1.092378 |
| C20 | H32 | 1.092836 |
| C20 | C26 | 1.521030 |
| C21 | H35 | 1.086884 |
| C21 | H34 | 1.085439 |
| C21 | H36 | 1.087026 |
| C22 | H37 | 1.081473 |
| C22 | C24 | 1.388147 |
| C23 | C24 | 1.383777 |
| C23 | H38 | 1.080851 |
| C24 | H39 | 1.081053 |
| C26 | H42 | 1.090177 |
| C26 | H41 | 1.091510 |
| C26 | H40 | 1.089791 |
| C27 | H44 | 1.089006 |
| C27 | H43 | 1.085237 |
| C27 | H45 | 1.088935 |
Solvation input
| CPCM Dielectric | -0.05772973Eh |
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 | -1726.39860471 | Eh |
| Nuclear Repulsion | 2845.87521249 | Eh |
| Electronic Energy | -4572.27381720 | Eh |
| One Electron Energy | -8025.59109789 | Eh |
| Two Electron Energy | 3453.31728069 | Eh |
| Potential Energy | -3446.57730028 | Eh |
| Kinetic Energy | 1720.17869557 | Eh |
| Virial Ratio | 2.00361585 | |
| Dispersion correction | -0.022801351 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.07806 | -28.95426 | 3.12380 |
| y | -8.82658 | 7.14213 | -1.68445 |
| z | 8.11804 | -4.94700 | 3.17104 |
| μ [Debye] | 12.09719 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39860471 | Eh |
| Final Single Point Energy | -1726.42140606 | |
| CPCM Dielectric | -0.05772973 | Eh |
| Nuclear Repulsion | 2845.87521249 | Eh |
| Dispersion correction | -0.022801351 | Eh |
Report data
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