GENERAL INFO
| Title: | propoxycarbazone-Na_CONF133_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429647 |
| 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 | 1.672713 |
| S1 | O3 | 1.449321 |
| S1 | C13 | 1.773685 |
| S1 | O4 | 1.445141 |
| O2 | C14 | 1.302863 |
| O2 | C18 | 1.442218 |
| O5 | C16 | 1.217042 |
| O6 | C17 | 1.202758 |
| O7 | C25 | 1.316616 |
| O7 | C27 | 1.430221 |
| O8 | C25 | 1.202611 |
| N9 | C14 | 1.366376 |
| N9 | C21 | 1.445860 |
| N9 | C16 | 1.362795 |
| N10 | C16 | 1.381630 |
| N10 | C17 | 1.389326 |
| N10 | N12 | 1.375076 |
| N11 | H28 | 1.021354 |
| N11 | C17 | 1.366130 |
| N12 | C14 | 1.283598 |
| C13 | C19 | 1.386545 |
| C13 | C15 | 1.396618 |
| C15 | C22 | 1.388043 |
| C15 | C25 | 1.493938 |
| C18 | H30 | 1.092731 |
| C18 | C20 | 1.509952 |
| C18 | H29 | 1.092825 |
| C19 | C23 | 1.386214 |
| C19 | H31 | 1.079824 |
| C20 | C26 | 1.521231 |
| C20 | H32 | 1.092564 |
| C20 | H33 | 1.092603 |
| C21 | H36 | 1.087355 |
| C21 | H34 | 1.087773 |
| C21 | H35 | 1.085919 |
| C22 | C24 | 1.387169 |
| C22 | H37 | 1.081629 |
| C23 | H38 | 1.081106 |
| C23 | C24 | 1.384056 |
| C24 | H39 | 1.081450 |
| C26 | H41 | 1.091141 |
| C26 | H40 | 1.089642 |
| C26 | H42 | 1.091269 |
| C27 | H45 | 1.089541 |
| C27 | H43 | 1.085529 |
| C27 | H44 | 1.089521 |
Solvation input
| CPCM Dielectric | -0.04683540Eh |
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 | -1726.40273398 | Eh |
| Nuclear Repulsion | 2840.25120682 | Eh |
| Electronic Energy | -4566.65394080 | Eh |
| One Electron Energy | -8012.68134239 | Eh |
| Two Electron Energy | 3446.02740159 | Eh |
| Potential Energy | -3446.59955265 | Eh |
| Kinetic Energy | 1720.19681867 | Eh |
| Virial Ratio | 2.00360768 | |
| Dispersion correction | -0.023219241 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.42775 | -29.12042 | 4.30733 |
| y | -10.62759 | 9.50710 | -1.12049 |
| z | -12.99992 | 10.24137 | -2.75855 |
| μ [Debye] | 13.30947 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.40273398 | Eh |
| Final Single Point Energy | -1726.42595322 | |
| CPCM Dielectric | -0.0468354 | Eh |
| Nuclear Repulsion | 2840.25120682 | Eh |
| Dispersion correction | -0.023219241 | Eh |
Report data
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