GENERAL INFO
| Title: | propoxycarbazone-Na_CONF134_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429646 |
| 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 | 1.673526 |
| S1 | O3 | 1.449012 |
| S1 | C13 | 1.774817 |
| S1 | O4 | 1.444690 |
| O2 | C14 | 1.303114 |
| O2 | C18 | 1.442393 |
| O5 | C16 | 1.217043 |
| O6 | C17 | 1.202662 |
| O7 | C25 | 1.316743 |
| O7 | C27 | 1.430013 |
| O8 | C25 | 1.203203 |
| N9 | C14 | 1.366512 |
| N9 | C21 | 1.445878 |
| N9 | C16 | 1.363366 |
| N10 | C16 | 1.381893 |
| N10 | C17 | 1.389122 |
| N10 | N12 | 1.374826 |
| N11 | H28 | 1.021262 |
| N11 | C17 | 1.366173 |
| N12 | C14 | 1.283323 |
| C13 | C19 | 1.386981 |
| C13 | C15 | 1.397279 |
| C15 | C22 | 1.388285 |
| C15 | C25 | 1.494051 |
| C18 | H30 | 1.092971 |
| C18 | C20 | 1.510332 |
| C18 | H29 | 1.092770 |
| C19 | C23 | 1.386020 |
| C19 | H31 | 1.080467 |
| C20 | C26 | 1.521723 |
| C20 | H32 | 1.092718 |
| C20 | H33 | 1.092631 |
| C21 | H34 | 1.087494 |
| C21 | H35 | 1.087696 |
| C21 | H36 | 1.085778 |
| C22 | C24 | 1.387202 |
| C22 | H37 | 1.081944 |
| C23 | H38 | 1.081432 |
| C23 | C24 | 1.384384 |
| C24 | H39 | 1.081405 |
| C26 | H41 | 1.091555 |
| C26 | H40 | 1.089951 |
| C26 | H42 | 1.091370 |
| C27 | H45 | 1.088375 |
| C27 | H43 | 1.085467 |
| C27 | H44 | 1.090058 |
Solvation input
| CPCM Dielectric | -0.04662492Eh |
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 | -1726.40238023 | Eh |
| Nuclear Repulsion | 2844.31557563 | Eh |
| Electronic Energy | -4570.71795586 | Eh |
| One Electron Energy | -8020.80676894 | Eh |
| Two Electron Energy | 3450.08881309 | Eh |
| Potential Energy | -3446.58824483 | Eh |
| Kinetic Energy | 1720.18586460 | Eh |
| Virial Ratio | 2.00361386 | |
| Dispersion correction | -0.023286722 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.23211 | -28.92679 | 4.30531 |
| y | -10.75906 | 9.64738 | -1.11168 |
| z | -12.90594 | 10.18530 | -2.72064 |
| μ [Debye] | 13.24992 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.40238023 | Eh |
| Final Single Point Energy | -1726.42566695 | |
| CPCM Dielectric | -0.04662492 | Eh |
| Nuclear Repulsion | 2844.31557563 | Eh |
| Dispersion correction | -0.023286722 | Eh |
Report data
This HTML file
