GENERAL INFO
| Title: | propoxycarbazone-Na_CONF21_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429624 |
| 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 | 1.672597 |
| S1 | O3 | 1.449254 |
| S1 | C13 | 1.773326 |
| S1 | O4 | 1.444825 |
| O2 | C14 | 1.303501 |
| O2 | C18 | 1.444491 |
| O5 | C16 | 1.216983 |
| O6 | C17 | 1.202918 |
| O7 | C25 | 1.316909 |
| O7 | C27 | 1.430391 |
| O8 | C25 | 1.202654 |
| N9 | C16 | 1.363345 |
| N9 | C21 | 1.445837 |
| N9 | C14 | 1.367126 |
| N10 | C17 | 1.389147 |
| N10 | C16 | 1.381642 |
| N10 | N12 | 1.374755 |
| N11 | H28 | 1.021044 |
| N11 | C17 | 1.366322 |
| N12 | C14 | 1.283652 |
| C13 | C15 | 1.396800 |
| C13 | C19 | 1.386602 |
| C15 | C22 | 1.387946 |
| C15 | C25 | 1.494246 |
| C18 | C20 | 1.513546 |
| C18 | H29 | 1.088986 |
| C18 | H30 | 1.091909 |
| C19 | H31 | 1.080012 |
| C19 | C23 | 1.386321 |
| C20 | C26 | 1.520586 |
| C20 | H32 | 1.091585 |
| C20 | H33 | 1.093440 |
| C21 | H36 | 1.087660 |
| C21 | H34 | 1.085984 |
| C21 | H35 | 1.087661 |
| C22 | C24 | 1.387244 |
| C22 | H37 | 1.081920 |
| C23 | H38 | 1.081151 |
| C23 | C24 | 1.384303 |
| C24 | H39 | 1.081523 |
| C26 | H40 | 1.091813 |
| C26 | H42 | 1.090282 |
| C26 | H41 | 1.090761 |
| C27 | H44 | 1.085737 |
| C27 | H43 | 1.089547 |
| C27 | H45 | 1.089869 |
Solvation input
| CPCM Dielectric | -0.04609141Eh |
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 | -1726.40127840 | Eh |
| Nuclear Repulsion | 2866.56179557 | Eh |
| Electronic Energy | -4592.96307397 | Eh |
| One Electron Energy | -8065.43628866 | Eh |
| Two Electron Energy | 3472.47321470 | Eh |
| Potential Energy | -3446.59220687 | Eh |
| Kinetic Energy | 1720.19092847 | Eh |
| Virial Ratio | 2.00361027 | |
| Dispersion correction | -0.024123492 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.34214 | -26.50655 | 3.83559 |
| y | -2.91899 | 2.81160 | -0.10740 |
| z | -10.02340 | 6.75099 | -3.27241 |
| μ [Debye] | 12.81833 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.4012784 | Eh |
| Final Single Point Energy | -1726.42540189 | |
| CPCM Dielectric | -0.04609141 | Eh |
| Nuclear Repulsion | 2866.56179557 | Eh |
| Dispersion correction | -0.024123492 | Eh |
Report data
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