GENERAL INFO
| Title: | propoxycarbazone-Na_CONF57_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429607 |
| 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 | 1.671677 |
| S1 | O3 | 1.449607 |
| S1 | C13 | 1.773849 |
| S1 | O4 | 1.444986 |
| O2 | C14 | 1.304154 |
| O2 | C18 | 1.442632 |
| O5 | C16 | 1.215327 |
| O6 | C17 | 1.203195 |
| O7 | C27 | 1.431255 |
| O7 | C25 | 1.315878 |
| O8 | C25 | 1.203297 |
| N9 | C16 | 1.364170 |
| N9 | C21 | 1.445708 |
| N9 | C14 | 1.366321 |
| N10 | C16 | 1.383044 |
| N10 | C17 | 1.387719 |
| N10 | N12 | 1.375108 |
| N11 | H28 | 1.021827 |
| N11 | C17 | 1.366850 |
| N12 | C14 | 1.283560 |
| C13 | C19 | 1.385305 |
| C13 | C15 | 1.395955 |
| C15 | C22 | 1.387978 |
| C15 | C25 | 1.493904 |
| C18 | H30 | 1.092421 |
| C18 | H29 | 1.089049 |
| C18 | C20 | 1.513975 |
| C19 | C23 | 1.386413 |
| C19 | H31 | 1.079901 |
| C20 | C26 | 1.522007 |
| C20 | H32 | 1.092457 |
| C20 | H33 | 1.091612 |
| C21 | H36 | 1.087323 |
| C21 | H34 | 1.087743 |
| C21 | H35 | 1.086032 |
| C22 | C24 | 1.387844 |
| C22 | H37 | 1.081444 |
| C23 | H38 | 1.081100 |
| C23 | C24 | 1.383741 |
| C24 | H39 | 1.081426 |
| C26 | H41 | 1.089619 |
| C26 | H42 | 1.091261 |
| C26 | H40 | 1.091468 |
| C27 | H45 | 1.089631 |
| C27 | H44 | 1.089880 |
| C27 | H43 | 1.085906 |
Solvation input
| CPCM Dielectric | -0.04624569Eh |
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 | -1726.40080068 | Eh |
| Nuclear Repulsion | 2850.73239006 | Eh |
| Electronic Energy | -4577.13319073 | Eh |
| One Electron Energy | -8035.15883832 | Eh |
| Two Electron Energy | 3458.02564758 | Eh |
| Potential Energy | -3446.60231354 | Eh |
| Kinetic Energy | 1720.20151286 | Eh |
| Virial Ratio | 2.00360381 | |
| Dispersion correction | -0.022778513 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.65928 | -21.73572 | 1.92357 |
| y | -9.55154 | 9.02212 | -0.52941 |
| z | -13.60703 | 9.92976 | -3.67726 |
| μ [Debye] | 10.63391 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.40080068 | Eh |
| Final Single Point Energy | -1726.42357919 | |
| CPCM Dielectric | -0.04624569 | Eh |
| Nuclear Repulsion | 2850.73239006 | Eh |
| Dispersion correction | -0.022778513 | Eh |
Report data
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