GENERAL INFO
| Title: | propoxycarbazone-Na_CONF137_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429644 |
| 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 | 1.449652 |
| S1 | N11 | 1.671906 |
| S1 | O3 | 1.445015 |
| S1 | C13 | 1.773260 |
| O2 | C18 | 1.442954 |
| O2 | C14 | 1.302124 |
| O5 | C16 | 1.217208 |
| O6 | C17 | 1.202864 |
| O7 | C25 | 1.317170 |
| O7 | C27 | 1.430452 |
| O8 | C25 | 1.202639 |
| N9 | C21 | 1.445805 |
| N9 | C16 | 1.362899 |
| N9 | C14 | 1.366751 |
| N10 | C16 | 1.381839 |
| N10 | C17 | 1.389242 |
| N10 | N12 | 1.375165 |
| N11 | H28 | 1.021382 |
| N11 | C17 | 1.366225 |
| N12 | C14 | 1.283835 |
| C13 | C19 | 1.386550 |
| C13 | C15 | 1.396790 |
| C15 | C25 | 1.494126 |
| C15 | C22 | 1.387809 |
| C18 | C20 | 1.508796 |
| C18 | H30 | 1.092225 |
| C18 | H29 | 1.092973 |
| C19 | C23 | 1.386327 |
| C19 | H31 | 1.080072 |
| C20 | H32 | 1.093068 |
| C20 | H33 | 1.092659 |
| C20 | C26 | 1.520948 |
| C21 | H36 | 1.087764 |
| C21 | H35 | 1.085998 |
| C21 | H34 | 1.087558 |
| C22 | H37 | 1.081938 |
| C22 | C24 | 1.387347 |
| C23 | C24 | 1.384477 |
| C23 | H38 | 1.081168 |
| C24 | H39 | 1.081417 |
| C26 | H40 | 1.090465 |
| C26 | H42 | 1.091801 |
| C26 | H41 | 1.090320 |
| C27 | H44 | 1.089791 |
| C27 | H45 | 1.085639 |
| C27 | H43 | 1.089439 |
Solvation input
| CPCM Dielectric | -0.04702751Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1726.40298829 | Eh |
| Nuclear Repulsion | 2844.11147666 | Eh |
| Electronic Energy | -4570.51446494 | Eh |
| One Electron Energy | -8020.44039086 | Eh |
| Two Electron Energy | 3449.92592592 | Eh |
| Potential Energy | -3446.59240911 | Eh |
| Kinetic Energy | 1720.18942082 | Eh |
| Virial Ratio | 2.00361214 | |
| Dispersion correction | -0.023530887 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 36.22420 | -31.50113 | 4.72306 |
| y | -7.12114 | 5.62860 | -1.49254 |
| z | 2.49503 | -0.87996 | 1.61507 |
| μ [Debye] | 13.24260 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.40298829 | Eh |
| Final Single Point Energy | -1726.42651917 | |
| CPCM Dielectric | -0.04702751 | Eh |
| Nuclear Repulsion | 2844.11147666 | Eh |
| Dispersion correction | -0.023530887 | Eh |
Report data
This HTML file
