GENERAL INFO
| Title: | propoxycarbazone-Na_CONF138_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429584 |
| 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 | 1.671709 |
| S1 | O4 | 1.450232 |
| S1 | O3 | 1.446140 |
| S1 | C13 | 1.772675 |
| O2 | C14 | 1.301512 |
| O2 | C18 | 1.444057 |
| O5 | C16 | 1.218433 |
| O6 | C17 | 1.204955 |
| O7 | C25 | 1.315832 |
| O7 | C27 | 1.432605 |
| O8 | C25 | 1.204919 |
| N9 | C21 | 1.447260 |
| N9 | C16 | 1.360942 |
| N9 | C14 | 1.367316 |
| N10 | C16 | 1.382548 |
| N10 | C17 | 1.386718 |
| N10 | N12 | 1.376376 |
| N11 | H28 | 1.021699 |
| N11 | C17 | 1.366776 |
| N12 | C14 | 1.285030 |
| C13 | C15 | 1.397141 |
| C13 | C19 | 1.386614 |
| C15 | C25 | 1.492974 |
| C15 | C22 | 1.387867 |
| C18 | C20 | 1.508388 |
| C18 | H29 | 1.091521 |
| C18 | H30 | 1.092486 |
| C19 | H31 | 1.079520 |
| C19 | C23 | 1.386259 |
| C20 | H33 | 1.092537 |
| C20 | H32 | 1.092233 |
| C20 | C26 | 1.520949 |
| C21 | H36 | 1.087030 |
| C21 | H35 | 1.085415 |
| C21 | H34 | 1.086771 |
| C22 | H37 | 1.081460 |
| C22 | C24 | 1.387403 |
| C23 | H38 | 1.080700 |
| C23 | C24 | 1.384182 |
| C24 | H39 | 1.081003 |
| C26 | H40 | 1.090078 |
| C26 | H42 | 1.089822 |
| C26 | H41 | 1.091357 |
| C27 | H45 | 1.085053 |
| C27 | H43 | 1.089034 |
| C27 | H44 | 1.089256 |
Solvation input
| CPCM Dielectric | -0.05711487Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1726.39895264 | Eh |
| Nuclear Repulsion | 2852.49069813 | Eh |
| Electronic Energy | -4578.88965077 | Eh |
| One Electron Energy | -8037.25768005 | Eh |
| Two Electron Energy | 3458.36802927 | Eh |
| Potential Energy | -3446.57852777 | Eh |
| Kinetic Energy | 1720.17957513 | Eh |
| Virial Ratio | 2.00361554 | |
| Dispersion correction | -0.023660692 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.69484 | -30.65873 | 5.03611 |
| y | -9.87697 | 8.21708 | -1.65990 |
| z | 6.83124 | -5.33102 | 1.50022 |
| μ [Debye] | 14.00721 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39895264 | Eh |
| Final Single Point Energy | -1726.42261333 | |
| CPCM Dielectric | -0.05711487 | Eh |
| Nuclear Repulsion | 2852.49069813 | Eh |
| Dispersion correction | -0.023660692 | Eh |
Report data
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