GENERAL INFO
| Title: | tolpyralate_CONF667_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376103 |
| 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 | 1.783554 |
| S1 | C25 | 1.776626 |
| S1 | O4 | 1.461869 |
| S1 | O5 | 1.460834 |
| O2 | C16 | 1.353148 |
| O2 | C26 | 1.430301 |
| O3 | C27 | 1.415732 |
| O3 | C21 | 1.331190 |
| O6 | C18 | 1.219410 |
| O7 | C27 | 1.419025 |
| O7 | C32 | 1.331511 |
| O8 | C31 | 1.409270 |
| O8 | C29 | 1.403809 |
| O9 | C32 | 1.313151 |
| O9 | C33 | 1.430291 |
| O10 | C32 | 1.201651 |
| N11 | N12 | 1.344232 |
| N11 | C21 | 1.334837 |
| N11 | C23 | 1.452559 |
| N12 | C24 | 1.307163 |
| C13 | C22 | 1.501624 |
| C13 | C14 | 1.397724 |
| C13 | C16 | 1.398618 |
| C14 | C19 | 1.390397 |
| C14 | C18 | 1.500504 |
| C15 | C20 | 1.385931 |
| C15 | C16 | 1.393641 |
| C17 | C21 | 1.395603 |
| C17 | C24 | 1.413268 |
| C17 | C18 | 1.444853 |
| C19 | C20 | 1.381016 |
| C19 | H34 | 1.082092 |
| C20 | H35 | 1.080904 |
| C22 | H36 | 1.089426 |
| C22 | H37 | 1.091074 |
| C22 | H38 | 1.088380 |
| C23 | H40 | 1.088173 |
| C23 | H39 | 1.089875 |
| C23 | C28 | 1.515882 |
| C24 | H41 | 1.079944 |
| C25 | H44 | 1.086288 |
| C25 | H42 | 1.088323 |
| C25 | H43 | 1.090845 |
| C26 | H46 | 1.093634 |
| C26 | H45 | 1.092875 |
| C26 | C29 | 1.520396 |
| C27 | C30 | 1.501997 |
| C27 | H47 | 1.089814 |
| C28 | H48 | 1.089907 |
| C28 | H49 | 1.089050 |
| C28 | H50 | 1.089894 |
| C29 | H52 | 1.093140 |
| C29 | H51 | 1.098169 |
| C30 | H53 | 1.089044 |
| C30 | H54 | 1.088963 |
| C30 | H55 | 1.090530 |
| C31 | H56 | 1.096342 |
| C31 | H57 | 1.090177 |
| C31 | H58 | 1.095049 |
| C33 | H61 | 1.089778 |
| C33 | H60 | 1.086158 |
| C33 | H59 | 1.089819 |
Solvation input
| CPCM Dielectric | -0.05216810Eh |
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 | -2001.98469593 | Eh |
| Nuclear Repulsion | 3850.60885287 | Eh |
| Electronic Energy | -5852.59354880 | Eh |
| One Electron Energy | -10402.55538201 | Eh |
| Two Electron Energy | 4549.96183321 | Eh |
| Potential Energy | -3996.39999812 | Eh |
| Kinetic Energy | 1994.41530219 | Eh |
| Virial Ratio | 2.00379529 | |
| Dispersion correction | -0.036437360 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.29220 | 5.41273 | -2.87947 |
| y | -10.14650 | 10.61310 | 0.46660 |
| z | -18.64066 | 16.80701 | -1.83365 |
| μ [Debye] | 8.75772 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.98469593 | Eh |
| Final Single Point Energy | -2002.02113329 | |
| CPCM Dielectric | -0.0521681 | Eh |
| Nuclear Repulsion | 3850.60885287 | Eh |
| Dispersion correction | -0.036437360 | Eh |
Report data
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