GENERAL INFO
| Title: | propoxycarbazone-Na_CONF69_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429605 |
| 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 | O4 | 1.448740 |
| S1 | N11 | 1.670650 |
| S1 | O3 | 1.445102 |
| S1 | C13 | 1.774636 |
| O2 | C18 | 1.443783 |
| O2 | C14 | 1.303613 |
| O5 | C16 | 1.215453 |
| O6 | C17 | 1.203190 |
| O7 | C27 | 1.431144 |
| O7 | C25 | 1.316661 |
| O8 | C25 | 1.203729 |
| N9 | C21 | 1.445595 |
| N9 | C16 | 1.364005 |
| N9 | C14 | 1.366544 |
| N10 | C16 | 1.382905 |
| N10 | C17 | 1.388621 |
| N10 | N12 | 1.375333 |
| N11 | H28 | 1.021549 |
| N11 | C17 | 1.367155 |
| N12 | C14 | 1.283706 |
| C13 | C19 | 1.385394 |
| C13 | C15 | 1.397339 |
| C15 | C22 | 1.388370 |
| C15 | C25 | 1.493728 |
| C18 | C20 | 1.513009 |
| C18 | H30 | 1.089133 |
| C18 | H29 | 1.091812 |
| C19 | C23 | 1.386849 |
| C19 | H31 | 1.080019 |
| C20 | C26 | 1.520469 |
| C20 | H33 | 1.091857 |
| C20 | H32 | 1.093356 |
| C21 | H36 | 1.087647 |
| C21 | H35 | 1.086024 |
| C21 | H34 | 1.087727 |
| C22 | H37 | 1.081587 |
| C22 | C24 | 1.387905 |
| C23 | C24 | 1.383606 |
| C23 | H38 | 1.081186 |
| C24 | H39 | 1.081458 |
| C26 | H40 | 1.090629 |
| C26 | H41 | 1.091768 |
| C26 | H42 | 1.090167 |
| C27 | H45 | 1.089411 |
| C27 | H44 | 1.085749 |
| C27 | H43 | 1.089473 |
Solvation input
| CPCM Dielectric | -0.04681405Eh |
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 | -1726.40091356 | Eh |
| Nuclear Repulsion | 2850.27955883 | Eh |
| Electronic Energy | -4576.68047239 | Eh |
| One Electron Energy | -8034.27036796 | Eh |
| Two Electron Energy | 3457.58989557 | Eh |
| Potential Energy | -3446.59655998 | Eh |
| Kinetic Energy | 1720.19564642 | Eh |
| Virial Ratio | 2.00360730 | |
| Dispersion correction | -0.023009380 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.39749 | -24.69373 | 2.70376 |
| y | -6.75368 | 5.47105 | -1.28263 |
| z | 3.34038 | -0.43434 | 2.90604 |
| μ [Debye] | 10.60284 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.40091356 | Eh |
| Final Single Point Energy | -1726.42392294 | |
| CPCM Dielectric | -0.04681405 | Eh |
| Nuclear Repulsion | 2850.27955883 | Eh |
| Dispersion correction | -0.023009380 | Eh |
Report data
This HTML file
