GENERAL INFO
| Title: | propoxycarbazone-Na_CONF189_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429627 |
| 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 | 1.449648 |
| S1 | N11 | 1.670546 |
| S1 | O3 | 1.444925 |
| S1 | C13 | 1.771958 |
| O2 | C14 | 1.302355 |
| O2 | C18 | 1.442441 |
| O5 | C16 | 1.215473 |
| O6 | C17 | 1.203180 |
| O7 | C25 | 1.315431 |
| O7 | C27 | 1.431656 |
| O8 | C25 | 1.203297 |
| N9 | C21 | 1.445409 |
| N9 | C16 | 1.363810 |
| N9 | C14 | 1.366261 |
| N10 | C16 | 1.383078 |
| N10 | C17 | 1.388056 |
| N10 | N12 | 1.375376 |
| N11 | H28 | 1.021805 |
| N11 | C17 | 1.366837 |
| N12 | C14 | 1.283782 |
| C13 | C19 | 1.385404 |
| C13 | C15 | 1.395484 |
| C15 | C25 | 1.494708 |
| C15 | C22 | 1.387698 |
| C18 | C20 | 1.508777 |
| C18 | H29 | 1.091998 |
| C18 | H30 | 1.093094 |
| C19 | C23 | 1.386473 |
| C19 | H31 | 1.079958 |
| C20 | H33 | 1.092882 |
| C20 | H32 | 1.092704 |
| C20 | C26 | 1.520819 |
| C21 | H36 | 1.087722 |
| C21 | H35 | 1.085967 |
| C21 | H34 | 1.087317 |
| C22 | H37 | 1.081524 |
| C22 | C24 | 1.387951 |
| C23 | C24 | 1.383973 |
| C23 | H38 | 1.081050 |
| C24 | H39 | 1.081440 |
| C26 | H40 | 1.090363 |
| C26 | H42 | 1.090153 |
| C26 | H41 | 1.091654 |
| C27 | H45 | 1.089999 |
| C27 | H44 | 1.085977 |
| C27 | H43 | 1.090036 |
Solvation input
| CPCM Dielectric | -0.04718556Eh |
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 | -1726.40249761 | Eh |
| Nuclear Repulsion | 2834.65766046 | Eh |
| Electronic Energy | -4561.06015806 | Eh |
| One Electron Energy | -8002.89680596 | Eh |
| Two Electron Energy | 3441.83664789 | Eh |
| Potential Energy | -3446.60428103 | Eh |
| Kinetic Energy | 1720.20178343 | Eh |
| Virial Ratio | 2.00360464 | |
| Dispersion correction | -0.022625445 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.89541 | -27.95937 | 2.93604 |
| y | -10.47055 | 8.86302 | -1.60753 |
| z | 10.19164 | -7.68298 | 2.50866 |
| μ [Debye] | 10.63246 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.40249761 | Eh |
| Final Single Point Energy | -1726.42512305 | |
| CPCM Dielectric | -0.04718556 | Eh |
| Nuclear Repulsion | 2834.65766046 | Eh |
| Dispersion correction | -0.022625445 | Eh |
Report data
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