GENERAL INFO
| Title: | propoxycarbazone-Na_CONF187_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429628 |
| 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 | 1.449848 |
| S1 | N11 | 1.670701 |
| S1 | O3 | 1.444636 |
| S1 | C13 | 1.772445 |
| O2 | C14 | 1.302458 |
| O2 | C18 | 1.442322 |
| O5 | C16 | 1.215755 |
| O6 | C17 | 1.203280 |
| O7 | C25 | 1.315793 |
| O7 | C27 | 1.431135 |
| O8 | C25 | 1.203813 |
| N9 | C21 | 1.445697 |
| N9 | C16 | 1.363513 |
| N9 | C14 | 1.366439 |
| N10 | C16 | 1.383305 |
| N10 | C17 | 1.387780 |
| N10 | N12 | 1.375324 |
| N11 | H28 | 1.022094 |
| N11 | C17 | 1.366806 |
| N12 | C14 | 1.283698 |
| C13 | C19 | 1.385472 |
| C13 | C15 | 1.396057 |
| C15 | C25 | 1.494832 |
| C15 | C22 | 1.387836 |
| C18 | C20 | 1.509176 |
| C18 | H29 | 1.092251 |
| C18 | H30 | 1.093217 |
| C19 | C23 | 1.386535 |
| C19 | H31 | 1.080563 |
| C20 | H33 | 1.093172 |
| C20 | H32 | 1.092692 |
| C20 | C26 | 1.521383 |
| C21 | H35 | 1.088034 |
| C21 | H34 | 1.086151 |
| C21 | H36 | 1.087780 |
| C22 | H37 | 1.082279 |
| C22 | C24 | 1.388188 |
| C23 | C24 | 1.384944 |
| C23 | H38 | 1.081303 |
| C24 | H39 | 1.081583 |
| C26 | H40 | 1.090467 |
| C26 | H42 | 1.090475 |
| C26 | H41 | 1.091900 |
| C27 | H43 | 1.089119 |
| C27 | H45 | 1.085779 |
| C27 | H44 | 1.089131 |
Solvation input
| CPCM Dielectric | -0.04714343Eh |
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 | -1726.40241823 | Eh |
| Nuclear Repulsion | 2837.18922301 | Eh |
| Electronic Energy | -4563.59164124 | Eh |
| One Electron Energy | -8007.95922533 | Eh |
| Two Electron Energy | 3444.36758409 | Eh |
| Potential Energy | -3446.59060044 | Eh |
| Kinetic Energy | 1720.18818221 | Eh |
| Virial Ratio | 2.00361253 | |
| Dispersion correction | -0.022685966 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.91462 | -27.95677 | 2.95785 |
| y | -10.54752 | 8.92542 | -1.62210 |
| z | 10.39145 | -7.86957 | 2.52189 |
| μ [Debye] | 10.70576 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.40241823 | Eh |
| Final Single Point Energy | -1726.4251042 | |
| CPCM Dielectric | -0.04714343 | Eh |
| Nuclear Repulsion | 2837.18922301 | Eh |
| Dispersion correction | -0.022685966 | Eh |
Report data
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