GENERAL INFO
| Title: | tolpyralate_CONF1010_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376125 |
| 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 | 1.783170 |
| S1 | O4 | 1.461968 |
| S1 | O5 | 1.460580 |
| S1 | C25 | 1.775565 |
| O2 | C26 | 1.431479 |
| O2 | C16 | 1.350691 |
| O3 | C27 | 1.418617 |
| O3 | C21 | 1.332734 |
| O6 | C18 | 1.217949 |
| O7 | C27 | 1.418978 |
| O7 | C32 | 1.331678 |
| O8 | C31 | 1.404219 |
| O8 | C29 | 1.404288 |
| O9 | C32 | 1.312033 |
| O9 | C33 | 1.429798 |
| O10 | C32 | 1.201973 |
| N11 | C21 | 1.334460 |
| N11 | N12 | 1.343809 |
| N11 | C23 | 1.452600 |
| N12 | C24 | 1.308888 |
| C13 | C22 | 1.501765 |
| C13 | C14 | 1.396484 |
| C13 | C16 | 1.398209 |
| C14 | C19 | 1.388768 |
| C14 | C18 | 1.501154 |
| C15 | C20 | 1.386190 |
| C15 | C16 | 1.394630 |
| C17 | C18 | 1.444888 |
| C17 | C24 | 1.412273 |
| C17 | C21 | 1.392498 |
| C19 | C20 | 1.382668 |
| C19 | H34 | 1.082356 |
| C20 | H35 | 1.081036 |
| C22 | H37 | 1.088390 |
| C22 | H38 | 1.091236 |
| C22 | H36 | 1.089331 |
| C23 | H40 | 1.088429 |
| C23 | H39 | 1.088309 |
| C23 | C28 | 1.516284 |
| C24 | H41 | 1.080006 |
| C25 | H42 | 1.088342 |
| C25 | H43 | 1.090895 |
| C25 | H44 | 1.086819 |
| C26 | H45 | 1.092334 |
| C26 | H46 | 1.093621 |
| C26 | C29 | 1.502364 |
| C27 | C30 | 1.501444 |
| C27 | H47 | 1.091512 |
| C28 | H48 | 1.089982 |
| C28 | H50 | 1.090239 |
| C28 | H49 | 1.089992 |
| C29 | H52 | 1.099463 |
| C29 | H51 | 1.098963 |
| C30 | H55 | 1.088971 |
| C30 | H54 | 1.090447 |
| C30 | H53 | 1.089022 |
| C31 | H57 | 1.096860 |
| C31 | H56 | 1.090090 |
| C31 | H58 | 1.096859 |
| C33 | H61 | 1.086134 |
| C33 | H59 | 1.089752 |
| C33 | H60 | 1.089691 |
Solvation input
| CPCM Dielectric | -0.05465126Eh |
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 | -2001.98801350 | Eh |
| Nuclear Repulsion | 3865.88819037 | Eh |
| Electronic Energy | -5867.87620388 | Eh |
| One Electron Energy | -10433.94118776 | Eh |
| Two Electron Energy | 4566.06498389 | Eh |
| Potential Energy | -3996.42224383 | Eh |
| Kinetic Energy | 1994.43423033 | Eh |
| Virial Ratio | 2.00378743 | |
| Dispersion correction | -0.035886984 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.80540 | 7.15271 | -2.65269 |
| y | -3.09119 | 3.31822 | 0.22703 |
| z | -20.23257 | 17.66601 | -2.56656 |
| μ [Debye] | 9.39968 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.9880135 | Eh |
| Final Single Point Energy | -2002.02390049 | |
| CPCM Dielectric | -0.05465126 | Eh |
| Nuclear Repulsion | 3865.88819037 | Eh |
| Dispersion correction | -0.035886984 | Eh |
Report data
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