GENERAL INFO
| Title: | tolpyralate_CONF801_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376096 |
| 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 | 1.782298 |
| S1 | O4 | 1.461780 |
| S1 | O5 | 1.460675 |
| S1 | C25 | 1.774259 |
| O2 | C16 | 1.352442 |
| O2 | C26 | 1.433929 |
| O3 | C21 | 1.333147 |
| O3 | C27 | 1.418220 |
| O6 | C18 | 1.218159 |
| O7 | C27 | 1.418539 |
| O7 | C32 | 1.332634 |
| O8 | C29 | 1.405401 |
| O8 | C31 | 1.408168 |
| O9 | C32 | 1.312523 |
| O9 | C33 | 1.429897 |
| O10 | C32 | 1.201206 |
| N11 | N12 | 1.343219 |
| N11 | C23 | 1.453658 |
| N11 | C21 | 1.334861 |
| N12 | C24 | 1.308394 |
| C13 | C14 | 1.397542 |
| C13 | C16 | 1.397860 |
| C13 | C22 | 1.500422 |
| C14 | C19 | 1.389143 |
| C14 | C18 | 1.503070 |
| C15 | C20 | 1.385840 |
| C15 | C16 | 1.395197 |
| C17 | C18 | 1.443426 |
| C17 | C21 | 1.395360 |
| C17 | C24 | 1.412094 |
| C19 | C20 | 1.383202 |
| C19 | H34 | 1.082604 |
| C20 | H35 | 1.081141 |
| C22 | H38 | 1.087529 |
| C22 | H36 | 1.088357 |
| C22 | H37 | 1.091271 |
| C23 | H40 | 1.087339 |
| C23 | H39 | 1.090285 |
| C23 | C28 | 1.515125 |
| C24 | H41 | 1.079791 |
| C25 | H43 | 1.086891 |
| C25 | H44 | 1.088340 |
| C25 | H42 | 1.090828 |
| C26 | H45 | 1.092852 |
| C26 | H46 | 1.093677 |
| C26 | C29 | 1.509546 |
| C27 | H47 | 1.090106 |
| C27 | C30 | 1.501673 |
| C28 | H48 | 1.089863 |
| C28 | H49 | 1.089174 |
| C28 | H50 | 1.089442 |
| C29 | H52 | 1.098288 |
| C29 | H51 | 1.093199 |
| C30 | H53 | 1.090377 |
| C30 | H55 | 1.089043 |
| C30 | H54 | 1.089094 |
| C31 | H56 | 1.094028 |
| C31 | H57 | 1.090850 |
| C31 | H58 | 1.096453 |
| C33 | H59 | 1.089834 |
| C33 | H61 | 1.089814 |
| C33 | H60 | 1.086006 |
Solvation input
| CPCM Dielectric | -0.05220341Eh |
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 | -2001.98454737 | Eh |
| Nuclear Repulsion | 3880.34242481 | Eh |
| Electronic Energy | -5882.32697218 | Eh |
| One Electron Energy | -10462.23009741 | Eh |
| Two Electron Energy | 4579.90312522 | Eh |
| Potential Energy | -3996.41240282 | Eh |
| Kinetic Energy | 1994.42785545 | Eh |
| Virial Ratio | 2.00378890 | |
| Dispersion correction | -0.037220030 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.14050 | 5.35172 | -2.78878 |
| y | 1.68491 | -0.75685 | 0.92807 |
| z | -19.17573 | 18.03393 | -1.14180 |
| μ [Debye] | 8.01465 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.98454737 | Eh |
| Final Single Point Energy | -2002.0217674 | |
| CPCM Dielectric | -0.05220341 | Eh |
| Nuclear Repulsion | 3880.34242481 | Eh |
| Dispersion correction | -0.037220030 | Eh |
Report data
This HTML file
