GENERAL INFO
| Title: | tolpyralate_CONF933_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376130 |
| 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 | C15 | 1.783831 |
| S1 | O5 | 1.454892 |
| S1 | C25 | 1.786877 |
| S1 | O4 | 1.454601 |
| O2 | C16 | 1.353249 |
| O2 | C26 | 1.430923 |
| O3 | C21 | 1.332970 |
| O3 | C27 | 1.415073 |
| O6 | C18 | 1.213259 |
| O7 | C32 | 1.334263 |
| O7 | C27 | 1.418019 |
| O8 | C29 | 1.399204 |
| O8 | C31 | 1.400598 |
| O9 | C32 | 1.318515 |
| O9 | C33 | 1.422589 |
| O10 | C32 | 1.197492 |
| N11 | C23 | 1.448737 |
| N11 | N12 | 1.341951 |
| N11 | C21 | 1.338218 |
| N12 | C24 | 1.307796 |
| C13 | C16 | 1.395854 |
| C13 | C22 | 1.501410 |
| C13 | C14 | 1.395324 |
| C14 | C19 | 1.387991 |
| C14 | C18 | 1.500225 |
| C15 | C20 | 1.384857 |
| C15 | C16 | 1.394319 |
| C17 | C18 | 1.448048 |
| C17 | C21 | 1.390624 |
| C17 | C24 | 1.413405 |
| C19 | H34 | 1.082434 |
| C19 | C20 | 1.382473 |
| C20 | H35 | 1.080959 |
| C22 | H37 | 1.089437 |
| C22 | H38 | 1.090991 |
| C22 | H36 | 1.088018 |
| C23 | C28 | 1.518016 |
| C23 | H40 | 1.089007 |
| C23 | H39 | 1.088207 |
| C24 | H41 | 1.079248 |
| C25 | H42 | 1.087357 |
| C25 | H43 | 1.085824 |
| C25 | H44 | 1.089660 |
| C26 | H45 | 1.094706 |
| C26 | C29 | 1.512120 |
| C26 | H46 | 1.092536 |
| C27 | H47 | 1.089783 |
| C27 | C30 | 1.503441 |
| C28 | H49 | 1.089607 |
| C28 | H48 | 1.089655 |
| C28 | H50 | 1.088985 |
| C29 | H52 | 1.093108 |
| C29 | H51 | 1.098732 |
| C30 | H55 | 1.089498 |
| C30 | H54 | 1.088570 |
| C30 | H53 | 1.088323 |
| C31 | H56 | 1.090115 |
| C31 | H57 | 1.094204 |
| C31 | H58 | 1.098078 |
| C33 | H61 | 1.089995 |
| C33 | H59 | 1.089915 |
| C33 | H60 | 1.085999 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2001.95285438 | Eh |
| Nuclear Repulsion | 3853.68585460 | Eh |
| Electronic Energy | -5855.63870898 | Eh |
| One Electron Energy | -10408.19304630 | Eh |
| Two Electron Energy | 4552.55433732 | Eh |
| Potential Energy | -3996.51232356 | Eh |
| Kinetic Energy | 1994.55946918 | Eh |
| Virial Ratio | 2.00370678 | |
| Dispersion correction | -0.036294164 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.23786 | 5.58706 | -2.65080 |
| y | -4.42663 | 3.45128 | -0.97535 |
| z | -14.79958 | 13.73381 | -1.06577 |
| μ [Debye] | 7.67350 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.95285438 | Eh |
| Final Single Point Energy | -2001.98914854 | |
| Nuclear Repulsion | 3853.6858546 | Eh |
| Dispersion correction | -0.036294164 | Eh |
Report data
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