GENERAL INFO
| Title: | tolpyralate_CONF933_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376085 |
| 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 | 1.781596 |
| S1 | O5 | 1.461898 |
| S1 | C25 | 1.776761 |
| S1 | O4 | 1.460463 |
| O2 | C16 | 1.352134 |
| O2 | C26 | 1.433251 |
| O3 | C21 | 1.332790 |
| O3 | C27 | 1.419548 |
| O6 | C18 | 1.217990 |
| O7 | C32 | 1.332508 |
| O7 | C27 | 1.418695 |
| O8 | C29 | 1.405554 |
| O8 | C31 | 1.408592 |
| O9 | C32 | 1.312230 |
| O9 | C33 | 1.431174 |
| O10 | C32 | 1.201590 |
| N11 | C23 | 1.452471 |
| N11 | N12 | 1.343810 |
| N11 | C21 | 1.334120 |
| N12 | C24 | 1.308609 |
| C13 | C16 | 1.397191 |
| C13 | C22 | 1.500109 |
| C13 | C14 | 1.395668 |
| C14 | C19 | 1.388194 |
| C14 | C18 | 1.500954 |
| C15 | C20 | 1.386004 |
| C15 | C16 | 1.395220 |
| C17 | C21 | 1.393998 |
| C17 | C18 | 1.442488 |
| C17 | C24 | 1.412527 |
| C19 | C20 | 1.382310 |
| C19 | H34 | 1.082367 |
| C20 | H35 | 1.080945 |
| C22 | H37 | 1.089878 |
| C22 | H38 | 1.091339 |
| C22 | H36 | 1.088332 |
| C23 | C28 | 1.516262 |
| C23 | H40 | 1.088608 |
| C23 | H39 | 1.087964 |
| C24 | H41 | 1.079829 |
| C25 | H44 | 1.090723 |
| C25 | H43 | 1.086496 |
| C25 | H42 | 1.088053 |
| C26 | H45 | 1.093830 |
| C26 | C29 | 1.510504 |
| C26 | H46 | 1.093311 |
| C27 | C30 | 1.501147 |
| C27 | H47 | 1.090379 |
| C28 | H49 | 1.089875 |
| C28 | H48 | 1.089695 |
| C28 | H50 | 1.089919 |
| C29 | H52 | 1.093189 |
| C29 | H51 | 1.098117 |
| C30 | H55 | 1.090134 |
| C30 | H53 | 1.088872 |
| C30 | H54 | 1.088781 |
| C31 | H58 | 1.096358 |
| C31 | H56 | 1.090761 |
| C31 | H57 | 1.093766 |
| C33 | H61 | 1.089958 |
| C33 | H59 | 1.089704 |
| C33 | H60 | 1.086137 |
Solvation input
| CPCM Dielectric | -0.05289416Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2001.98549662 | Eh |
| Nuclear Repulsion | 3847.01957046 | Eh |
| Electronic Energy | -5849.00506708 | Eh |
| One Electron Energy | -10395.39917901 | Eh |
| Two Electron Energy | 4546.39411193 | Eh |
| Potential Energy | -3996.42449026 | Eh |
| Kinetic Energy | 1994.43899365 | Eh |
| Virial Ratio | 2.00378377 | |
| Dispersion correction | -0.036340353 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.17490 | 5.71750 | -3.45740 |
| y | -5.09549 | 3.53490 | -1.56059 |
| z | -15.41571 | 13.85108 | -1.56464 |
| μ [Debye] | 10.42978 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.98549662 | Eh |
| Final Single Point Energy | -2002.02183697 | |
| CPCM Dielectric | -0.05289416 | Eh |
| Nuclear Repulsion | 3847.01957046 | Eh |
| Dispersion correction | -0.036340353 | Eh |
Report data
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