GENERAL INFO
| Title: | tolpyralate_CONF1361_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376175 |
| 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 | 1.786794 |
| S1 | O4 | 1.455060 |
| S1 | O5 | 1.453975 |
| S1 | C25 | 1.786652 |
| O2 | C16 | 1.354982 |
| O2 | C26 | 1.428173 |
| O3 | C21 | 1.333770 |
| O3 | C27 | 1.414512 |
| O6 | C18 | 1.213502 |
| O7 | C27 | 1.417897 |
| O7 | C32 | 1.334889 |
| O8 | C29 | 1.398432 |
| O8 | C31 | 1.396680 |
| O9 | C32 | 1.318664 |
| O9 | C33 | 1.422835 |
| O10 | C32 | 1.196913 |
| N11 | C23 | 1.449190 |
| N11 | N12 | 1.341017 |
| N11 | C21 | 1.338103 |
| N12 | C24 | 1.308207 |
| C13 | C16 | 1.396735 |
| C13 | C22 | 1.502018 |
| C13 | C14 | 1.398206 |
| C14 | C19 | 1.388101 |
| C14 | C18 | 1.502215 |
| C15 | C16 | 1.395118 |
| C15 | C20 | 1.384142 |
| C17 | C18 | 1.450652 |
| C17 | C21 | 1.391585 |
| C17 | C24 | 1.414522 |
| C19 | H34 | 1.082578 |
| C19 | C20 | 1.382732 |
| C20 | H35 | 1.080873 |
| C22 | H37 | 1.091293 |
| C22 | H36 | 1.086315 |
| C22 | H38 | 1.087971 |
| C23 | C28 | 1.518553 |
| C23 | H39 | 1.088545 |
| C23 | H40 | 1.088443 |
| C24 | H41 | 1.079151 |
| C25 | H43 | 1.087263 |
| C25 | H44 | 1.089668 |
| C25 | H42 | 1.085804 |
| C26 | H45 | 1.091653 |
| C26 | H46 | 1.094954 |
| C26 | C29 | 1.513901 |
| C27 | H47 | 1.089982 |
| C27 | C30 | 1.504350 |
| C28 | H48 | 1.089422 |
| C28 | H50 | 1.089656 |
| C28 | H49 | 1.089146 |
| C29 | H51 | 1.098827 |
| C29 | H52 | 1.101066 |
| C30 | H54 | 1.089611 |
| C30 | H53 | 1.088534 |
| C30 | H55 | 1.088287 |
| C31 | H57 | 1.089285 |
| C31 | H56 | 1.098110 |
| C31 | H58 | 1.097437 |
| C33 | H60 | 1.089866 |
| C33 | H61 | 1.090046 |
| C33 | H59 | 1.086089 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2001.95347950 | Eh |
| Nuclear Repulsion | 3833.37977190 | Eh |
| Electronic Energy | -5835.33325141 | Eh |
| One Electron Energy | -10367.93612188 | Eh |
| Two Electron Energy | 4532.60287047 | Eh |
| Potential Energy | -3996.48073900 | Eh |
| Kinetic Energy | 1994.52725949 | Eh |
| Virial Ratio | 2.00372330 | |
| Dispersion correction | -0.034792946 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.47383 | 2.62212 | -1.85171 |
| y | 0.23783 | 0.61742 | 0.85526 |
| z | -16.71931 | 15.53650 | -1.18281 |
| μ [Debye] | 5.99311 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.9534795 | Eh |
| Final Single Point Energy | -2001.98827245 | |
| Nuclear Repulsion | 3833.3797719 | Eh |
| Dispersion correction | -0.034792946 | Eh |
Report data
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