GENERAL INFO
| Title: | tolpyralate_CONF624_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376149 |
| 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 | 1.785727 |
| S1 | O4 | 1.454429 |
| S1 | O5 | 1.454992 |
| S1 | C25 | 1.786438 |
| O2 | C16 | 1.355231 |
| O2 | C26 | 1.428812 |
| O3 | C21 | 1.333151 |
| O3 | C27 | 1.413698 |
| O6 | C18 | 1.213301 |
| O7 | C27 | 1.418378 |
| O7 | C32 | 1.333569 |
| O8 | C31 | 1.403523 |
| O8 | C29 | 1.399077 |
| O9 | C33 | 1.422961 |
| O9 | C32 | 1.320016 |
| O10 | C32 | 1.196839 |
| N11 | N12 | 1.340737 |
| N11 | C23 | 1.449753 |
| N11 | C21 | 1.338377 |
| N12 | C24 | 1.307592 |
| C13 | C14 | 1.397587 |
| C13 | C16 | 1.395935 |
| C13 | C22 | 1.501367 |
| C14 | C19 | 1.388029 |
| C14 | C18 | 1.502733 |
| C15 | C16 | 1.395010 |
| C15 | C20 | 1.384370 |
| C17 | C18 | 1.449589 |
| C17 | C21 | 1.392570 |
| C17 | C24 | 1.414028 |
| C19 | H34 | 1.082580 |
| C19 | C20 | 1.383171 |
| C20 | H35 | 1.080983 |
| C22 | H38 | 1.090875 |
| C22 | H37 | 1.086466 |
| C22 | H36 | 1.088056 |
| C23 | H40 | 1.087580 |
| C23 | H39 | 1.090197 |
| C23 | C28 | 1.518018 |
| C24 | H41 | 1.079177 |
| C25 | H44 | 1.087310 |
| C25 | H42 | 1.089610 |
| C25 | H43 | 1.085800 |
| C26 | H46 | 1.095273 |
| C26 | H45 | 1.092100 |
| C26 | C29 | 1.521288 |
| C27 | H47 | 1.089695 |
| C27 | C30 | 1.504560 |
| C28 | H49 | 1.089598 |
| C28 | H48 | 1.089020 |
| C28 | H50 | 1.088479 |
| C29 | H51 | 1.098053 |
| C29 | H52 | 1.093066 |
| C30 | H55 | 1.089566 |
| C30 | H54 | 1.088544 |
| C30 | H53 | 1.088317 |
| C31 | H57 | 1.096481 |
| C31 | H58 | 1.089331 |
| C31 | H56 | 1.095708 |
| C33 | H60 | 1.089839 |
| C33 | H59 | 1.089893 |
| C33 | H61 | 1.085979 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2001.95227016 | Eh |
| Nuclear Repulsion | 3861.92488471 | Eh |
| Electronic Energy | -5863.87715487 | Eh |
| One Electron Energy | -10424.77274541 | Eh |
| Two Electron Energy | 4560.89559054 | Eh |
| Potential Energy | -3996.48313964 | Eh |
| Kinetic Energy | 1994.53086948 | Eh |
| Virial Ratio | 2.00372088 | |
| Dispersion correction | -0.036220311 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.80593 | 4.64415 | -2.16178 |
| y | -5.72390 | 6.16658 | 0.44268 |
| z | -18.15604 | 17.37917 | -0.77687 |
| μ [Debye] | 5.94627 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.95227016 | Eh |
| Final Single Point Energy | -2001.98849047 | |
| Nuclear Repulsion | 3861.92488471 | Eh |
| Dispersion correction | -0.036220311 | Eh |
Report data
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