GENERAL INFO
| Title: | propoxycarbazone-Na_CONF84_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429598 |
| 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 | 1.671395 |
| S1 | O3 | 1.449729 |
| S1 | C13 | 1.772393 |
| S1 | O4 | 1.445220 |
| O2 | C14 | 1.303629 |
| O2 | C18 | 1.445286 |
| O5 | C16 | 1.215515 |
| O6 | C17 | 1.203387 |
| O7 | C25 | 1.315446 |
| O7 | C27 | 1.432073 |
| O8 | C25 | 1.203704 |
| N9 | C21 | 1.446178 |
| N9 | C16 | 1.363800 |
| N9 | C14 | 1.366806 |
| N10 | C16 | 1.383059 |
| N10 | C17 | 1.387718 |
| N10 | N12 | 1.375132 |
| N11 | H28 | 1.022089 |
| N11 | C17 | 1.366836 |
| N12 | C14 | 1.283762 |
| C13 | C19 | 1.385425 |
| C13 | C15 | 1.396297 |
| C15 | C25 | 1.494488 |
| C15 | C22 | 1.387870 |
| C18 | H30 | 1.088969 |
| C18 | H29 | 1.091661 |
| C18 | C20 | 1.513409 |
| C19 | H31 | 1.080242 |
| C19 | C23 | 1.386663 |
| C20 | H33 | 1.092039 |
| C20 | C26 | 1.520783 |
| C20 | H32 | 1.093375 |
| C21 | H36 | 1.087479 |
| C21 | H34 | 1.087775 |
| C21 | H35 | 1.085996 |
| C22 | C24 | 1.388148 |
| C22 | H37 | 1.081857 |
| C23 | H38 | 1.081195 |
| C23 | C24 | 1.384260 |
| C24 | H39 | 1.081541 |
| C26 | H41 | 1.090308 |
| C26 | H40 | 1.091789 |
| C26 | H42 | 1.090801 |
| C27 | H43 | 1.089607 |
| C27 | H45 | 1.089671 |
| C27 | H44 | 1.085915 |
Solvation input
| CPCM Dielectric | -0.04656789Eh |
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 | -1726.40064880 | Eh |
| Nuclear Repulsion | 2864.66958735 | Eh |
| Electronic Energy | -4591.07023615 | Eh |
| One Electron Energy | -8062.98928752 | Eh |
| Two Electron Energy | 3471.91905137 | Eh |
| Potential Energy | -3446.58985701 | Eh |
| Kinetic Energy | 1720.18920820 | Eh |
| Virial Ratio | 2.00361091 | |
| Dispersion correction | -0.023265661 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.83400 | -19.65931 | 2.17469 |
| y | -11.61223 | 9.98767 | -1.62456 |
| z | -19.06312 | 15.83164 | -3.23148 |
| μ [Debye] | 10.72715 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.4006488 | Eh |
| Final Single Point Energy | -1726.42391446 | |
| CPCM Dielectric | -0.04656789 | Eh |
| Nuclear Repulsion | 2864.66958735 | Eh |
| Dispersion correction | -0.023265661 | Eh |
Report data
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