GENERAL INFO
| Title: | tolpyralate_CONF928_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376131 |
| 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 | O4 | 1.454022 |
| S1 | O5 | 1.454985 |
| S1 | C15 | 1.787016 |
| S1 | C25 | 1.787435 |
| O2 | C16 | 1.352569 |
| O2 | C26 | 1.425783 |
| O3 | C21 | 1.333452 |
| O3 | C27 | 1.412892 |
| O6 | C18 | 1.212695 |
| O7 | C32 | 1.332881 |
| O7 | C27 | 1.419356 |
| O8 | C31 | 1.396777 |
| O8 | C29 | 1.398632 |
| O9 | C32 | 1.320029 |
| O9 | C33 | 1.423154 |
| O10 | C32 | 1.196792 |
| N11 | N12 | 1.340843 |
| N11 | C23 | 1.449928 |
| N11 | C21 | 1.339062 |
| N12 | C24 | 1.307577 |
| C13 | C22 | 1.501539 |
| C13 | C14 | 1.395656 |
| C13 | C16 | 1.398253 |
| C14 | C19 | 1.388616 |
| C14 | C18 | 1.502470 |
| C15 | C20 | 1.385725 |
| C15 | C16 | 1.394414 |
| C17 | C18 | 1.451454 |
| C17 | C21 | 1.392395 |
| C17 | C24 | 1.413657 |
| C19 | H34 | 1.082507 |
| C19 | C20 | 1.382416 |
| C20 | H35 | 1.080845 |
| C22 | H37 | 1.089090 |
| C22 | H38 | 1.091104 |
| C22 | H36 | 1.087186 |
| C23 | H40 | 1.087316 |
| C23 | H39 | 1.090112 |
| C23 | C28 | 1.517917 |
| C24 | H41 | 1.079026 |
| C25 | H43 | 1.089550 |
| C25 | H42 | 1.086285 |
| C25 | H44 | 1.087239 |
| C26 | H46 | 1.092065 |
| C26 | C29 | 1.503975 |
| C26 | H45 | 1.094718 |
| C27 | H47 | 1.089831 |
| C27 | C30 | 1.503980 |
| C28 | H50 | 1.089632 |
| C28 | H48 | 1.088233 |
| C28 | H49 | 1.088825 |
| C29 | H52 | 1.100840 |
| C29 | H51 | 1.100108 |
| C30 | H55 | 1.089527 |
| C30 | H54 | 1.088701 |
| C30 | H53 | 1.088301 |
| C31 | H56 | 1.098165 |
| C31 | H58 | 1.097816 |
| C31 | H57 | 1.089238 |
| C33 | H60 | 1.090100 |
| C33 | H59 | 1.090183 |
| C33 | H61 | 1.086127 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2001.95511102 | Eh |
| Nuclear Repulsion | 3858.83699327 | Eh |
| Electronic Energy | -5860.79210428 | Eh |
| One Electron Energy | -10419.02469617 | Eh |
| Two Electron Energy | 4558.23259189 | Eh |
| Potential Energy | -3996.48841843 | Eh |
| Kinetic Energy | 1994.53330742 | Eh |
| Virial Ratio | 2.00372107 | |
| Dispersion correction | -0.035475443 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.53922 | 7.19207 | -2.34714 |
| y | -4.45454 | 3.64608 | -0.80846 |
| z | -23.51103 | 21.76710 | -1.74393 |
| μ [Debye] | 7.71132 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.95511102 | Eh |
| Final Single Point Energy | -2001.99058646 | |
| Nuclear Repulsion | 3858.83699327 | Eh |
| Dispersion correction | -0.035475443 | Eh |
Report data
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