GENERAL INFO
| Title: | tolpyralate_CONF667_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376147 |
| 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 | 1.454847 |
| S1 | C15 | 1.787110 |
| S1 | C25 | 1.786206 |
| S1 | O4 | 1.454884 |
| O2 | C16 | 1.353637 |
| O2 | C26 | 1.427250 |
| O3 | C27 | 1.411497 |
| O3 | C21 | 1.332502 |
| O6 | C18 | 1.213728 |
| O7 | C27 | 1.419010 |
| O7 | C32 | 1.331962 |
| O8 | C29 | 1.399036 |
| O8 | C31 | 1.403070 |
| O9 | C32 | 1.319927 |
| O9 | C33 | 1.422853 |
| O10 | C32 | 1.197455 |
| N11 | N12 | 1.341769 |
| N11 | C21 | 1.338759 |
| N11 | C23 | 1.449517 |
| N12 | C24 | 1.307266 |
| C13 | C16 | 1.398475 |
| C13 | C22 | 1.502768 |
| C13 | C14 | 1.396420 |
| C14 | C19 | 1.389479 |
| C14 | C18 | 1.501826 |
| C15 | C16 | 1.393455 |
| C15 | C20 | 1.386003 |
| C17 | C21 | 1.391559 |
| C17 | C24 | 1.413277 |
| C17 | C18 | 1.450240 |
| C19 | C20 | 1.381009 |
| C19 | H34 | 1.081682 |
| C20 | H35 | 1.080904 |
| C22 | H36 | 1.088868 |
| C22 | H37 | 1.091591 |
| C22 | H38 | 1.087357 |
| C23 | H40 | 1.087756 |
| C23 | H39 | 1.090023 |
| C23 | C28 | 1.517595 |
| C24 | H41 | 1.079617 |
| C25 | H44 | 1.086175 |
| C25 | H42 | 1.087362 |
| C25 | H43 | 1.089581 |
| C26 | H46 | 1.094784 |
| C26 | H45 | 1.092204 |
| C26 | C29 | 1.521288 |
| C27 | C30 | 1.503810 |
| C27 | H47 | 1.089649 |
| C28 | H48 | 1.088597 |
| C28 | H49 | 1.088809 |
| C28 | H50 | 1.089525 |
| C29 | H52 | 1.093074 |
| C29 | H51 | 1.098009 |
| C30 | H53 | 1.088251 |
| C30 | H55 | 1.089627 |
| C30 | H54 | 1.088512 |
| C31 | H57 | 1.089301 |
| C31 | H56 | 1.096237 |
| C31 | H58 | 1.095420 |
| C33 | H61 | 1.089943 |
| C33 | H60 | 1.086017 |
| C33 | H59 | 1.089752 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2001.95234113 | Eh |
| Nuclear Repulsion | 3856.52492682 | Eh |
| Electronic Energy | -5858.47726795 | Eh |
| One Electron Energy | -10413.79938564 | Eh |
| Two Electron Energy | 4555.32211770 | Eh |
| Potential Energy | -3996.48063281 | Eh |
| Kinetic Energy | 1994.52829167 | Eh |
| Virial Ratio | 2.00372221 | |
| Dispersion correction | -0.036380527 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.65952 | 5.42589 | -2.23363 |
| y | -9.54287 | 9.92959 | 0.38672 |
| z | -18.43326 | 17.25827 | -1.17499 |
| μ [Debye] | 6.48992 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.95234113 | Eh |
| Final Single Point Energy | -2001.98872166 | |
| Nuclear Repulsion | 3856.52492682 | Eh |
| Dispersion correction | -0.036380527 | Eh |
Report data
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