GENERAL INFO
| Title: | propoxycarbazone-Na_CONF160_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429638 |
| 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 | O3 | 1.445322 |
| S1 | O4 | 1.449461 |
| S1 | N11 | 1.670520 |
| S1 | C13 | 1.775221 |
| O2 | C14 | 1.302116 |
| O2 | C18 | 1.442530 |
| O5 | C16 | 1.215357 |
| O6 | C17 | 1.203268 |
| O7 | C27 | 1.431568 |
| O7 | C25 | 1.316146 |
| O8 | C25 | 1.203924 |
| N9 | C21 | 1.445791 |
| N9 | C16 | 1.363796 |
| N9 | C14 | 1.366154 |
| N10 | C16 | 1.383599 |
| N10 | C17 | 1.388515 |
| N10 | N12 | 1.375957 |
| N11 | H28 | 1.021920 |
| N11 | C17 | 1.367157 |
| N12 | C14 | 1.283760 |
| C13 | C15 | 1.397568 |
| C13 | C19 | 1.385326 |
| C15 | C22 | 1.388176 |
| C15 | C25 | 1.493422 |
| C18 | C20 | 1.508877 |
| C18 | H29 | 1.092086 |
| C18 | H30 | 1.093009 |
| C19 | H31 | 1.080111 |
| C19 | C23 | 1.386931 |
| C20 | C26 | 1.521119 |
| C20 | H33 | 1.092995 |
| C20 | H32 | 1.092699 |
| C21 | H35 | 1.087884 |
| C21 | H34 | 1.086038 |
| C21 | H36 | 1.087424 |
| C22 | H37 | 1.081623 |
| C22 | C24 | 1.388004 |
| C23 | H38 | 1.081162 |
| C23 | C24 | 1.383530 |
| C24 | H39 | 1.081476 |
| C26 | H42 | 1.090379 |
| C26 | H41 | 1.090262 |
| C26 | H40 | 1.091889 |
| C27 | H43 | 1.089727 |
| C27 | H45 | 1.085956 |
| C27 | H44 | 1.089962 |
Solvation input
| CPCM Dielectric | -0.04722028Eh |
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 | -1726.40141514 | Eh |
| Nuclear Repulsion | 2852.44460935 | Eh |
| Electronic Energy | -4578.84602448 | Eh |
| One Electron Energy | -8038.47905051 | Eh |
| Two Electron Energy | 3459.63302603 | Eh |
| Potential Energy | -3446.59575032 | Eh |
| Kinetic Energy | 1720.19433519 | Eh |
| Virial Ratio | 2.00360836 | |
| Dispersion correction | -0.022890217 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.90071 | -27.78016 | 3.12055 |
| y | -11.30146 | 9.53242 | -1.76905 |
| z | 13.11311 | -10.25017 | 2.86294 |
| μ [Debye] | 11.66565 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.40141514 | Eh |
| Final Single Point Energy | -1726.42430535 | |
| CPCM Dielectric | -0.04722028 | Eh |
| Nuclear Repulsion | 2852.44460935 | Eh |
| Dispersion correction | -0.022890217 | Eh |
Report data
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