GENERAL INFO
| Title: | tolpyralate_CONF928_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376086 |
| 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 | 1.782510 |
| S1 | O5 | 1.462776 |
| S1 | O4 | 1.460533 |
| S1 | C25 | 1.775125 |
| O2 | C16 | 1.352009 |
| O2 | C26 | 1.432624 |
| O3 | C21 | 1.331972 |
| O3 | C27 | 1.417140 |
| O6 | C18 | 1.218496 |
| O7 | C32 | 1.331535 |
| O7 | C27 | 1.419128 |
| O8 | C31 | 1.404414 |
| O8 | C29 | 1.404291 |
| O9 | C32 | 1.312843 |
| O9 | C33 | 1.430059 |
| O10 | C32 | 1.201740 |
| N11 | N12 | 1.344041 |
| N11 | C23 | 1.453534 |
| N11 | C21 | 1.334333 |
| N12 | C24 | 1.307530 |
| C13 | C22 | 1.500553 |
| C13 | C14 | 1.396106 |
| C13 | C16 | 1.398840 |
| C14 | C19 | 1.388616 |
| C14 | C18 | 1.502185 |
| C15 | C20 | 1.386462 |
| C15 | C16 | 1.395386 |
| C17 | C18 | 1.443606 |
| C17 | C21 | 1.396254 |
| C17 | C24 | 1.412939 |
| C19 | C20 | 1.382373 |
| C19 | H34 | 1.082436 |
| C20 | H35 | 1.080993 |
| C22 | H37 | 1.089594 |
| C22 | H38 | 1.091488 |
| C22 | H36 | 1.087500 |
| C23 | H40 | 1.088261 |
| C23 | H39 | 1.090794 |
| C23 | C28 | 1.515713 |
| C24 | H41 | 1.079745 |
| C25 | H43 | 1.091136 |
| C25 | H42 | 1.087193 |
| C25 | H44 | 1.088309 |
| C26 | H46 | 1.092265 |
| C26 | C29 | 1.502354 |
| C26 | H45 | 1.093928 |
| C27 | H47 | 1.090002 |
| C27 | C30 | 1.501726 |
| C28 | H50 | 1.090147 |
| C28 | H49 | 1.090355 |
| C28 | H48 | 1.090185 |
| C29 | H51 | 1.099636 |
| C29 | H52 | 1.099195 |
| C30 | H55 | 1.090510 |
| C30 | H54 | 1.088960 |
| C30 | H53 | 1.089104 |
| C31 | H56 | 1.096989 |
| C31 | H58 | 1.096824 |
| C31 | H57 | 1.090081 |
| C33 | H59 | 1.089723 |
| C33 | H60 | 1.089848 |
| C33 | H61 | 1.086241 |
Solvation input
| CPCM Dielectric | -0.05345104Eh |
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 | -2001.98843230 | Eh |
| Nuclear Repulsion | 3847.32234715 | Eh |
| Electronic Energy | -5849.31077945 | Eh |
| One Electron Energy | -10396.97906013 | Eh |
| Two Electron Energy | 4547.66828069 | Eh |
| Potential Energy | -3996.39882176 | Eh |
| Kinetic Energy | 1994.41038946 | Eh |
| Virial Ratio | 2.00379964 | |
| Dispersion correction | -0.035479418 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.83782 | 6.74634 | -3.09148 |
| y | -4.24876 | 3.10436 | -1.14440 |
| z | -23.92954 | 21.63525 | -2.29429 |
| μ [Debye] | 10.20862 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.9884323 | Eh |
| Final Single Point Energy | -2002.02391172 | |
| CPCM Dielectric | -0.05345104 | Eh |
| Nuclear Repulsion | 3847.32234715 | Eh |
| Dispersion correction | -0.035479418 | Eh |
Report data
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