GENERAL INFO
| Title: | tolpyralate_CONF173_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376171 |
| 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 | C25 | 1.786732 |
| S1 | O5 | 1.455695 |
| S1 | C15 | 1.786185 |
| S1 | O4 | 1.455491 |
| O2 | C16 | 1.351493 |
| O2 | C26 | 1.434775 |
| O3 | C27 | 1.412990 |
| O3 | C21 | 1.332462 |
| O6 | C18 | 1.213956 |
| O7 | C32 | 1.332913 |
| O7 | C27 | 1.418244 |
| O8 | C29 | 1.401859 |
| O8 | C31 | 1.402046 |
| O9 | C33 | 1.422550 |
| O9 | C32 | 1.320255 |
| O10 | C32 | 1.197162 |
| N11 | N12 | 1.342119 |
| N11 | C21 | 1.338439 |
| N11 | C23 | 1.449414 |
| N12 | C24 | 1.307367 |
| C13 | C22 | 1.499419 |
| C13 | C16 | 1.400248 |
| C13 | C14 | 1.392426 |
| C14 | C19 | 1.391177 |
| C14 | C18 | 1.502062 |
| C15 | C20 | 1.388009 |
| C15 | C16 | 1.393016 |
| C17 | C24 | 1.412990 |
| C17 | C21 | 1.391082 |
| C17 | C18 | 1.447992 |
| C19 | C20 | 1.379381 |
| C19 | H34 | 1.082113 |
| C20 | H35 | 1.080821 |
| C22 | H37 | 1.089606 |
| C22 | H38 | 1.089455 |
| C22 | H36 | 1.087967 |
| C23 | H40 | 1.087972 |
| C23 | H39 | 1.090698 |
| C23 | C28 | 1.517869 |
| C24 | H41 | 1.079475 |
| C25 | H42 | 1.087231 |
| C25 | H43 | 1.085982 |
| C25 | H44 | 1.089555 |
| C26 | C29 | 1.512591 |
| C26 | H45 | 1.090214 |
| C26 | H46 | 1.094340 |
| C27 | H47 | 1.089618 |
| C27 | C30 | 1.503951 |
| C28 | H48 | 1.088414 |
| C28 | H49 | 1.089205 |
| C28 | H50 | 1.089444 |
| C29 | H52 | 1.095194 |
| C29 | H51 | 1.100101 |
| C30 | H53 | 1.088456 |
| C30 | H55 | 1.088203 |
| C30 | H54 | 1.089544 |
| C31 | H57 | 1.097097 |
| C31 | H58 | 1.096833 |
| C31 | H56 | 1.089356 |
| C33 | H61 | 1.089870 |
| C33 | H60 | 1.089963 |
| C33 | H59 | 1.086129 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2001.94944189 | Eh |
| Nuclear Repulsion | 3949.84110267 | Eh |
| Electronic Energy | -5951.79054457 | Eh |
| One Electron Energy | -10601.11187262 | Eh |
| Two Electron Energy | 4649.32132805 | Eh |
| Potential Energy | -3996.48381752 | Eh |
| Kinetic Energy | 1994.53437563 | Eh |
| Virial Ratio | 2.00371769 | |
| Dispersion correction | -0.039651554 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.91556 | 10.37665 | -2.53891 |
| y | 2.73587 | -3.16351 | -0.42764 |
| z | -12.27535 | 11.15333 | -1.12201 |
| μ [Debye] | 7.13871 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.94944189 | Eh |
| Final Single Point Energy | -2001.98909345 | |
| Nuclear Repulsion | 3949.84110267 | Eh |
| Dispersion correction | -0.039651554 | Eh |
Report data
This HTML file
