GENERAL INFO
| Title: | tolpyralate_CONF862_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376092 |
| 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 | O4 | 1.460232 |
| S1 | C15 | 1.783757 |
| S1 | O5 | 1.462000 |
| S1 | C25 | 1.774188 |
| O2 | C26 | 1.434049 |
| O2 | C16 | 1.352172 |
| O3 | C21 | 1.333746 |
| O3 | C27 | 1.420263 |
| O6 | C18 | 1.218437 |
| O7 | C32 | 1.332874 |
| O7 | C27 | 1.417664 |
| O8 | C29 | 1.404994 |
| O8 | C31 | 1.407826 |
| O9 | C32 | 1.312176 |
| O9 | C33 | 1.429659 |
| O10 | C32 | 1.201643 |
| N11 | C23 | 1.452964 |
| N11 | N12 | 1.343127 |
| N11 | C21 | 1.334661 |
| N12 | C24 | 1.308659 |
| C13 | C22 | 1.500691 |
| C13 | C14 | 1.397580 |
| C13 | C16 | 1.397830 |
| C14 | C19 | 1.389365 |
| C14 | C18 | 1.500580 |
| C15 | C20 | 1.385633 |
| C15 | C16 | 1.395297 |
| C17 | C18 | 1.445302 |
| C17 | C21 | 1.394814 |
| C17 | C24 | 1.412961 |
| C19 | H34 | 1.082416 |
| C19 | C20 | 1.382586 |
| C20 | H35 | 1.080896 |
| C22 | H38 | 1.089375 |
| C22 | H36 | 1.091028 |
| C22 | H37 | 1.088406 |
| C23 | C28 | 1.516237 |
| C23 | H40 | 1.088641 |
| C23 | H39 | 1.088090 |
| C24 | H41 | 1.079531 |
| C25 | H42 | 1.086784 |
| C25 | H43 | 1.090874 |
| C25 | H44 | 1.088201 |
| C26 | H46 | 1.093687 |
| C26 | H45 | 1.094160 |
| C26 | C29 | 1.509687 |
| C27 | H47 | 1.090365 |
| C27 | C30 | 1.501015 |
| C28 | H50 | 1.090438 |
| C28 | H49 | 1.090013 |
| C28 | H48 | 1.090260 |
| C29 | H52 | 1.093157 |
| C29 | H51 | 1.098446 |
| C30 | H55 | 1.090626 |
| C30 | H54 | 1.088995 |
| C30 | H53 | 1.089154 |
| C31 | H56 | 1.090911 |
| C31 | H57 | 1.093986 |
| C31 | H58 | 1.096386 |
| C33 | H61 | 1.089895 |
| C33 | H59 | 1.090045 |
| C33 | H60 | 1.086329 |
Solvation input
| CPCM Dielectric | -0.05246360Eh |
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 | -2001.98522666 | Eh |
| Nuclear Repulsion | 3853.72065612 | Eh |
| Electronic Energy | -5855.70588278 | Eh |
| One Electron Energy | -10408.87268522 | Eh |
| Two Electron Energy | 4553.16680244 | Eh |
| Potential Energy | -3996.41075577 | Eh |
| Kinetic Energy | 1994.42552910 | Eh |
| Virial Ratio | 2.00379041 | |
| Dispersion correction | -0.036295610 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.44138 | 5.90931 | -3.53207 |
| y | -0.75265 | -0.51322 | -1.26586 |
| z | -15.46748 | 13.71856 | -1.74892 |
| μ [Debye] | 10.52214 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.98522666 | Eh |
| Final Single Point Energy | -2002.02152227 | |
| CPCM Dielectric | -0.0524636 | Eh |
| Nuclear Repulsion | 3853.72065612 | Eh |
| Dispersion correction | -0.036295610 | Eh |
Report data
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