GENERAL INFO
| Title: | tolpyralate_CONF985_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376032 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C21H28N2O9S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | O4 | 1.462641 |
| S1 | C15 | 1.779377 |
| S1 | O5 | 1.464620 |
| S1 | C25 | 1.773629 |
| O2 | C16 | 1.353549 |
| O2 | C26 | 1.433959 |
| O3 | C21 | 1.334644 |
| O3 | C27 | 1.419825 |
| O6 | C18 | 1.221165 |
| O7 | C32 | 1.332535 |
| O7 | C27 | 1.419332 |
| O8 | C31 | 1.408118 |
| O8 | C29 | 1.407573 |
| O9 | C32 | 1.312242 |
| O9 | C33 | 1.432043 |
| O10 | C32 | 1.203267 |
| N11 | C23 | 1.453900 |
| N11 | N12 | 1.345762 |
| N11 | C21 | 1.333295 |
| N12 | C24 | 1.308810 |
| C13 | C14 | 1.396119 |
| C13 | C22 | 1.500702 |
| C13 | C16 | 1.397996 |
| C14 | C19 | 1.388267 |
| C14 | C18 | 1.499054 |
| C15 | C20 | 1.385801 |
| C15 | C16 | 1.395262 |
| C17 | C18 | 1.441037 |
| C17 | C21 | 1.394845 |
| C17 | C24 | 1.412361 |
| C19 | H34 | 1.082134 |
| C19 | C20 | 1.382072 |
| C20 | H35 | 1.080361 |
| C22 | H36 | 1.089895 |
| C22 | H38 | 1.087156 |
| C22 | H37 | 1.091290 |
| C23 | C28 | 1.515542 |
| C23 | H40 | 1.087828 |
| C23 | H39 | 1.087667 |
| C24 | H41 | 1.079139 |
| C25 | H43 | 1.086290 |
| C25 | H44 | 1.090616 |
| C25 | H42 | 1.087770 |
| C26 | H45 | 1.093068 |
| C26 | H46 | 1.091539 |
| C26 | C29 | 1.502352 |
| C27 | H47 | 1.089769 |
| C27 | C30 | 1.500884 |
| C28 | H48 | 1.089691 |
| C28 | H50 | 1.089385 |
| C28 | H49 | 1.089452 |
| C29 | H52 | 1.098127 |
| C29 | H51 | 1.098648 |
| C30 | H55 | 1.089520 |
| C30 | H54 | 1.088415 |
| C30 | H53 | 1.088386 |
| C31 | H56 | 1.095704 |
| C31 | H57 | 1.089025 |
| C31 | H58 | 1.095447 |
| C33 | H59 | 1.089149 |
| C33 | H61 | 1.089271 |
| C33 | H60 | 1.085486 |
Solvation input
| CPCM Dielectric | -0.06551748Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| 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 | -2001.98690589 | Eh |
| Nuclear Repulsion | 3833.80193964 | Eh |
| Electronic Energy | -5835.78884552 | Eh |
| One Electron Energy | -10370.19740118 | Eh |
| Two Electron Energy | 4534.40855566 | Eh |
| Potential Energy | -3996.40843405 | Eh |
| Kinetic Energy | 1994.42152816 | Eh |
| Virial Ratio | 2.00379327 | |
| Dispersion correction | -0.034803528 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.89705 | 5.87364 | -3.02341 |
| y | 0.87284 | -1.84465 | -0.97181 |
| z | -19.36104 | 16.73998 | -2.62107 |
| μ [Debye] | 10.46636 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.98690589 | Eh |
| Final Single Point Energy | -2002.02170941 | |
| CPCM Dielectric | -0.06551748 | Eh |
| Nuclear Repulsion | 3833.80193964 | Eh |
| Dispersion correction | -0.034803528 | Eh |
Report data
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