GENERAL INFO
| Title: | tolpyralate_CONF975_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376077 |
| 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 | 1.781348 |
| S1 | O5 | 1.462278 |
| S1 | C25 | 1.776460 |
| S1 | O4 | 1.459966 |
| O2 | C16 | 1.352088 |
| O2 | C26 | 1.432110 |
| O3 | C21 | 1.333696 |
| O3 | C27 | 1.419151 |
| O6 | C18 | 1.218674 |
| O7 | C32 | 1.332689 |
| O7 | C27 | 1.419211 |
| O8 | C29 | 1.404322 |
| O8 | C31 | 1.404574 |
| O9 | C32 | 1.312304 |
| O9 | C33 | 1.431211 |
| O10 | C32 | 1.201447 |
| N11 | C23 | 1.452776 |
| N11 | N12 | 1.343340 |
| N11 | C21 | 1.334373 |
| N12 | C24 | 1.308767 |
| C13 | C22 | 1.500351 |
| C13 | C16 | 1.398795 |
| C13 | C14 | 1.396233 |
| C14 | C19 | 1.389043 |
| C14 | C18 | 1.498881 |
| C15 | C20 | 1.386169 |
| C15 | C16 | 1.394740 |
| C17 | C18 | 1.444481 |
| C17 | C21 | 1.394094 |
| C17 | C24 | 1.412974 |
| C19 | C20 | 1.381564 |
| C19 | H34 | 1.082433 |
| C20 | H35 | 1.080816 |
| C22 | H38 | 1.088221 |
| C22 | H36 | 1.091120 |
| C22 | H37 | 1.087242 |
| C23 | C28 | 1.516511 |
| C23 | H40 | 1.088381 |
| C23 | H39 | 1.088213 |
| C24 | H41 | 1.079565 |
| C25 | H43 | 1.086780 |
| C25 | H44 | 1.090834 |
| C25 | H42 | 1.088223 |
| C26 | C29 | 1.502802 |
| C26 | H45 | 1.093450 |
| C26 | H46 | 1.092232 |
| C27 | H47 | 1.089596 |
| C27 | C30 | 1.500458 |
| C28 | H48 | 1.090131 |
| C28 | H50 | 1.089906 |
| C28 | H49 | 1.090014 |
| C29 | H51 | 1.099680 |
| C29 | H52 | 1.099122 |
| C30 | H55 | 1.090129 |
| C30 | H54 | 1.088973 |
| C30 | H53 | 1.089059 |
| C31 | H56 | 1.096858 |
| C31 | H57 | 1.089961 |
| C31 | H58 | 1.096559 |
| C33 | H61 | 1.089759 |
| C33 | H60 | 1.089769 |
| C33 | H59 | 1.086000 |
Solvation input
| CPCM Dielectric | -0.05280348Eh |
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 | -2001.98828754 | Eh |
| Nuclear Repulsion | 3847.51388474 | Eh |
| Electronic Energy | -5849.50217228 | Eh |
| One Electron Energy | -10397.49452097 | Eh |
| Two Electron Energy | 4547.99234869 | Eh |
| Potential Energy | -3996.43519588 | Eh |
| Kinetic Energy | 1994.44690835 | Eh |
| Virial Ratio | 2.00378119 | |
| Dispersion correction | -0.035006378 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.12888 | 6.26061 | -2.86827 |
| y | 1.93728 | -2.71791 | -0.78064 |
| z | -19.31490 | 16.75872 | -2.55619 |
| μ [Debye] | 9.96516 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.98828754 | Eh |
| Final Single Point Energy | -2002.02329391 | |
| CPCM Dielectric | -0.05280348 | Eh |
| Nuclear Repulsion | 3847.51388474 | Eh |
| Dispersion correction | -0.035006378 | Eh |
Report data
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