GENERAL INFO
| Title: | tolpyralate_CONF1057_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376072 |
| 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 | O5 | 1.462261 |
| S1 | C15 | 1.781654 |
| S1 | C25 | 1.772944 |
| S1 | O4 | 1.464501 |
| O2 | C16 | 1.353246 |
| O2 | C26 | 1.434009 |
| O3 | C27 | 1.418929 |
| O3 | C21 | 1.333421 |
| O6 | C18 | 1.221277 |
| O7 | C27 | 1.419415 |
| O7 | C32 | 1.332478 |
| O8 | C29 | 1.408154 |
| O8 | C31 | 1.408713 |
| O9 | C32 | 1.312420 |
| O9 | C33 | 1.432002 |
| O10 | C32 | 1.203431 |
| N11 | C21 | 1.334240 |
| N11 | N12 | 1.346288 |
| N11 | C23 | 1.454266 |
| N12 | C24 | 1.308308 |
| C13 | C16 | 1.399040 |
| C13 | C22 | 1.501731 |
| C13 | C14 | 1.396483 |
| C14 | C19 | 1.388517 |
| C14 | C18 | 1.499455 |
| C15 | C16 | 1.395690 |
| C15 | C20 | 1.386421 |
| C17 | C18 | 1.442220 |
| C17 | C24 | 1.411610 |
| C17 | C21 | 1.394131 |
| C19 | C20 | 1.381376 |
| C19 | H34 | 1.081840 |
| C20 | H35 | 1.080434 |
| C22 | H37 | 1.087613 |
| C22 | H38 | 1.091209 |
| C22 | H36 | 1.088723 |
| C23 | H40 | 1.086927 |
| C23 | H39 | 1.089671 |
| C23 | C28 | 1.514646 |
| C24 | H41 | 1.079545 |
| C25 | H44 | 1.086504 |
| C25 | H42 | 1.087838 |
| C25 | H43 | 1.090343 |
| C26 | C29 | 1.502480 |
| C26 | H46 | 1.092951 |
| C26 | H45 | 1.091813 |
| C27 | C30 | 1.501012 |
| C27 | H47 | 1.090314 |
| C28 | H49 | 1.089371 |
| C28 | H48 | 1.089018 |
| C28 | H50 | 1.088774 |
| C29 | H52 | 1.098764 |
| C29 | H51 | 1.098161 |
| C30 | H54 | 1.088642 |
| C30 | H53 | 1.089858 |
| C30 | H55 | 1.088538 |
| C31 | H57 | 1.095865 |
| C31 | H56 | 1.095983 |
| C31 | H58 | 1.089357 |
| C33 | H60 | 1.089182 |
| C33 | H61 | 1.089106 |
| C33 | H59 | 1.085456 |
Solvation input
| CPCM Dielectric | -0.06636434Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2001.98729025 | Eh |
| Nuclear Repulsion | 3871.69040177 | Eh |
| Electronic Energy | -5873.67769202 | Eh |
| One Electron Energy | -10445.73673656 | Eh |
| Two Electron Energy | 4572.05904454 | Eh |
| Potential Energy | -3996.39118655 | Eh |
| Kinetic Energy | 1994.40389630 | Eh |
| Virial Ratio | 2.00380234 | |
| Dispersion correction | -0.036242486 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.42555 | 7.60261 | -2.82294 |
| y | -6.70108 | 6.59123 | -0.10986 |
| z | -25.12089 | 22.30155 | -2.81934 |
| μ [Debye] | 10.14483 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.98729025 | Eh |
| Final Single Point Energy | -2002.02353274 | |
| CPCM Dielectric | -0.06636434 | Eh |
| Nuclear Repulsion | 3871.69040177 | Eh |
| Dispersion correction | -0.036242486 | Eh |
Report data
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