GENERAL INFO
| Title: | tolpyralate_CONF192_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376170 |
| 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 | 1.787084 |
| S1 | O5 | 1.455705 |
| S1 | O4 | 1.455315 |
| S1 | C25 | 1.786439 |
| O2 | C16 | 1.351896 |
| O2 | C26 | 1.434409 |
| O3 | C21 | 1.333368 |
| O3 | C27 | 1.413018 |
| O6 | C18 | 1.214284 |
| O7 | C27 | 1.417623 |
| O7 | C32 | 1.333987 |
| O8 | C29 | 1.401724 |
| O8 | C31 | 1.401489 |
| O9 | C32 | 1.320058 |
| O9 | C33 | 1.422221 |
| O10 | C32 | 1.197014 |
| N11 | C21 | 1.338603 |
| N11 | N12 | 1.341489 |
| N11 | C23 | 1.448962 |
| N12 | C24 | 1.307743 |
| C13 | C14 | 1.393576 |
| C13 | C16 | 1.397815 |
| C13 | C22 | 1.499044 |
| C14 | C19 | 1.391962 |
| C14 | C18 | 1.498960 |
| C15 | C20 | 1.387598 |
| C15 | C16 | 1.393605 |
| C17 | C21 | 1.390967 |
| C17 | C24 | 1.413196 |
| C17 | C18 | 1.450137 |
| C19 | H34 | 1.083006 |
| C19 | C20 | 1.381045 |
| C20 | H35 | 1.080878 |
| C22 | H37 | 1.088530 |
| C22 | H38 | 1.089000 |
| C22 | H36 | 1.088870 |
| C23 | H40 | 1.087805 |
| C23 | H39 | 1.090006 |
| C23 | C28 | 1.517921 |
| C24 | H41 | 1.079153 |
| C25 | H43 | 1.089554 |
| C25 | H44 | 1.085756 |
| C25 | H42 | 1.087397 |
| C26 | H45 | 1.094434 |
| C26 | H46 | 1.090167 |
| C26 | C29 | 1.512519 |
| C27 | C30 | 1.504646 |
| C27 | H47 | 1.089765 |
| C28 | H50 | 1.089102 |
| C28 | H48 | 1.089629 |
| C28 | H49 | 1.088568 |
| C29 | H52 | 1.099913 |
| C29 | H51 | 1.095041 |
| C30 | H53 | 1.088429 |
| C30 | H55 | 1.089659 |
| C30 | H54 | 1.088617 |
| C31 | H58 | 1.096987 |
| C31 | H56 | 1.088860 |
| C31 | H57 | 1.096955 |
| C33 | H61 | 1.086020 |
| C33 | H59 | 1.089887 |
| C33 | H60 | 1.089866 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2001.95009385 | Eh |
| Nuclear Repulsion | 3952.30965279 | Eh |
| Electronic Energy | -5954.25974665 | Eh |
| One Electron Energy | -10606.18510232 | Eh |
| Two Electron Energy | 4651.92535567 | Eh |
| Potential Energy | -3996.49047232 | Eh |
| Kinetic Energy | 1994.54037846 | Eh |
| Virial Ratio | 2.00371500 | |
| Dispersion correction | -0.039358832 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.49047 | 7.38612 | -2.10435 |
| y | 5.02081 | -5.21844 | -0.19763 |
| z | 2.98499 | -2.50553 | 0.47946 |
| μ [Debye] | 5.50886 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.95009385 | Eh |
| Final Single Point Energy | -2001.98945269 | |
| Nuclear Repulsion | 3952.30965279 | Eh |
| Dispersion correction | -0.039358832 | Eh |
Report data
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