GENERAL INFO
| Title: | propoxycarbazone-Na_CONF231_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429617 |
| 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 | 1.669818 |
| S1 | O4 | 1.448429 |
| S1 | O3 | 1.444942 |
| S1 | C13 | 1.776645 |
| O2 | C18 | 1.442954 |
| O2 | C14 | 1.301627 |
| O5 | C16 | 1.205498 |
| O6 | C17 | 1.204082 |
| O7 | C25 | 1.317016 |
| O7 | C27 | 1.430747 |
| O8 | C25 | 1.204221 |
| N9 | C14 | 1.361455 |
| N9 | C16 | 1.375947 |
| N9 | C21 | 1.444674 |
| N10 | C17 | 1.382551 |
| N10 | N12 | 1.379369 |
| N10 | C16 | 1.388333 |
| N11 | C17 | 1.370799 |
| N11 | H28 | 1.016271 |
| N12 | C14 | 1.284803 |
| C13 | C15 | 1.398895 |
| C13 | C19 | 1.385431 |
| C15 | C25 | 1.493058 |
| C15 | C22 | 1.388853 |
| C18 | H29 | 1.092993 |
| C18 | C20 | 1.508786 |
| C18 | H30 | 1.092193 |
| C19 | H31 | 1.080040 |
| C19 | C23 | 1.387150 |
| C20 | H32 | 1.093057 |
| C20 | C26 | 1.520889 |
| C20 | H33 | 1.092703 |
| C21 | H35 | 1.086098 |
| C21 | H36 | 1.087937 |
| C21 | H34 | 1.087984 |
| C22 | H37 | 1.081338 |
| C22 | C24 | 1.387865 |
| C23 | H38 | 1.081203 |
| C23 | C24 | 1.383118 |
| C24 | H39 | 1.081525 |
| C26 | H41 | 1.090420 |
| C26 | H42 | 1.092002 |
| C26 | H40 | 1.090678 |
| C27 | H43 | 1.089809 |
| C27 | H45 | 1.086094 |
| C27 | H44 | 1.089884 |
Solvation input
| CPCM Dielectric | -0.04967352Eh |
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 | -1726.40050096 | Eh |
| Nuclear Repulsion | 2852.31399484 | Eh |
| Electronic Energy | -4578.71449579 | Eh |
| One Electron Energy | -8037.72186459 | Eh |
| Two Electron Energy | 3459.00736880 | Eh |
| Potential Energy | -3446.58845032 | Eh |
| Kinetic Energy | 1720.18794936 | Eh |
| Virial Ratio | 2.00361155 | |
| Dispersion correction | -0.022581695 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.33608 | -25.60389 | 2.73219 |
| y | 0.55555 | -1.37521 | -0.81966 |
| z | 19.87799 | -16.23981 | 3.63817 |
| μ [Debye] | 11.75097 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.40050096 | Eh |
| Final Single Point Energy | -1726.42308265 | |
| CPCM Dielectric | -0.04967352 | Eh |
| Nuclear Repulsion | 2852.31399484 | Eh |
| Dispersion correction | -0.022581695 | Eh |
Report data
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