GENERAL INFO
| Title: | tolpyralate_CONF1280_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376179 |
| 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 | O5 | 1.454764 |
| S1 | C15 | 1.787074 |
| S1 | C25 | 1.785897 |
| S1 | O4 | 1.455295 |
| O2 | C16 | 1.352166 |
| O2 | C26 | 1.424656 |
| O3 | C27 | 1.408399 |
| O3 | C21 | 1.334596 |
| O6 | C18 | 1.212275 |
| O7 | C27 | 1.423505 |
| O7 | C32 | 1.330176 |
| O8 | C31 | 1.397039 |
| O8 | C29 | 1.398578 |
| O9 | C33 | 1.422312 |
| O9 | C32 | 1.318857 |
| O10 | C32 | 1.198413 |
| N11 | C23 | 1.448585 |
| N11 | C21 | 1.337194 |
| N11 | N12 | 1.341351 |
| N12 | C24 | 1.307519 |
| C13 | C16 | 1.397361 |
| C13 | C22 | 1.503552 |
| C13 | C14 | 1.396396 |
| C14 | C19 | 1.387927 |
| C14 | C18 | 1.502532 |
| C15 | C16 | 1.394086 |
| C15 | C20 | 1.385361 |
| C17 | C21 | 1.391690 |
| C17 | C24 | 1.414423 |
| C17 | C18 | 1.451920 |
| C19 | C20 | 1.382634 |
| C19 | H34 | 1.081897 |
| C20 | H35 | 1.080974 |
| C22 | H36 | 1.092186 |
| C22 | H38 | 1.087901 |
| C22 | H37 | 1.089446 |
| C23 | C28 | 1.518575 |
| C23 | H39 | 1.088685 |
| C23 | H40 | 1.088203 |
| C24 | H41 | 1.079663 |
| C25 | H43 | 1.085957 |
| C25 | H44 | 1.087231 |
| C25 | H42 | 1.089574 |
| C26 | H46 | 1.095126 |
| C26 | H45 | 1.092083 |
| C26 | C29 | 1.503773 |
| C27 | C30 | 1.503857 |
| C27 | H47 | 1.090618 |
| C28 | H48 | 1.089431 |
| C28 | H50 | 1.089657 |
| C28 | H49 | 1.089083 |
| C29 | H52 | 1.100013 |
| C29 | H51 | 1.100862 |
| C30 | H53 | 1.088587 |
| C30 | H55 | 1.089466 |
| C30 | H54 | 1.088812 |
| C31 | H56 | 1.098073 |
| C31 | H58 | 1.089248 |
| C31 | H57 | 1.097630 |
| C33 | H61 | 1.089840 |
| C33 | H59 | 1.086089 |
| C33 | H60 | 1.090155 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2001.95369192 | Eh |
| Nuclear Repulsion | 3876.35168377 | Eh |
| Electronic Energy | -5878.30537569 | Eh |
| One Electron Energy | -10453.59521597 | Eh |
| Two Electron Energy | 4575.28984028 | Eh |
| Potential Energy | -3996.49346185 | Eh |
| Kinetic Energy | 1994.53976993 | Eh |
| Virial Ratio | 2.00371711 | |
| Dispersion correction | -0.035335690 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.92341 | 8.02806 | -1.89535 |
| y | -4.84594 | 4.70283 | -0.14310 |
| z | -20.11456 | 18.34698 | -1.76758 |
| μ [Debye] | 6.59751 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.95369192 | Eh |
| Final Single Point Energy | -2001.98902761 | |
| Nuclear Repulsion | 3876.35168377 | Eh |
| Dispersion correction | -0.035335690 | Eh |
Report data
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