GENERAL INFO
| Title: | propoxycarbazone-Na_CONF170_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429635 |
| 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 | 1.671361 |
| S1 | O3 | 1.449083 |
| S1 | O4 | 1.444451 |
| S1 | C13 | 1.775835 |
| O2 | C18 | 1.441793 |
| O2 | C14 | 1.302561 |
| O5 | C16 | 1.215442 |
| O6 | C17 | 1.203364 |
| O7 | C25 | 1.317128 |
| O7 | C27 | 1.430534 |
| O8 | C25 | 1.203518 |
| N9 | C14 | 1.366107 |
| N9 | C21 | 1.445445 |
| N9 | C16 | 1.363857 |
| N10 | C16 | 1.383307 |
| N10 | C17 | 1.388362 |
| N10 | N12 | 1.375173 |
| N11 | H28 | 1.021761 |
| N11 | C17 | 1.366636 |
| N12 | C14 | 1.283723 |
| C13 | C19 | 1.385345 |
| C13 | C15 | 1.397057 |
| C15 | C22 | 1.388465 |
| C15 | C25 | 1.493515 |
| C18 | H30 | 1.092964 |
| C18 | C20 | 1.508981 |
| C18 | H29 | 1.092280 |
| C19 | C23 | 1.386759 |
| C19 | H31 | 1.080172 |
| C20 | H33 | 1.093073 |
| C20 | H32 | 1.092633 |
| C20 | C26 | 1.521068 |
| C21 | H35 | 1.087528 |
| C21 | H36 | 1.087815 |
| C21 | H34 | 1.086017 |
| C22 | H37 | 1.081505 |
| C22 | C24 | 1.387774 |
| C23 | H38 | 1.081203 |
| C23 | C24 | 1.383727 |
| C24 | H39 | 1.081498 |
| C26 | H40 | 1.090379 |
| C26 | H41 | 1.091707 |
| C26 | H42 | 1.090271 |
| C27 | H43 | 1.089786 |
| C27 | H45 | 1.089798 |
| C27 | H44 | 1.085952 |
Solvation input
| CPCM Dielectric | -0.04745554Eh |
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 | -1726.40250554 | Eh |
| Nuclear Repulsion | 2832.95540653 | Eh |
| Electronic Energy | -4559.35791207 | Eh |
| One Electron Energy | -7999.50791136 | Eh |
| Two Electron Energy | 3440.14999929 | Eh |
| Potential Energy | -3446.59768391 | Eh |
| Kinetic Energy | 1720.19517837 | Eh |
| Virial Ratio | 2.00360850 | |
| Dispersion correction | -0.022530722 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.23997 | -27.02783 | 2.21214 |
| y | -6.54951 | 5.60022 | -0.94928 |
| z | -14.99872 | 11.34804 | -3.65069 |
| μ [Debye] | 11.11502 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.40250554 | Eh |
| Final Single Point Energy | -1726.42503627 | |
| CPCM Dielectric | -0.04745554 | Eh |
| Nuclear Repulsion | 2832.95540653 | Eh |
| Dispersion correction | -0.022530722 | Eh |
Report data
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