GENERAL INFO
| Title: | tolpyralate_CONF1302_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376111 |
| 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 | 1.782073 |
| S1 | O4 | 1.461852 |
| S1 | O5 | 1.460679 |
| S1 | C25 | 1.775843 |
| O2 | C16 | 1.354237 |
| O2 | C26 | 1.429840 |
| O3 | C21 | 1.332784 |
| O3 | C27 | 1.418276 |
| O6 | C18 | 1.218387 |
| O7 | C27 | 1.418245 |
| O7 | C32 | 1.332635 |
| O8 | C31 | 1.404984 |
| O8 | C29 | 1.403708 |
| O9 | C32 | 1.312885 |
| O9 | C33 | 1.429942 |
| O10 | C32 | 1.201115 |
| N11 | N12 | 1.342761 |
| N11 | C23 | 1.453037 |
| N11 | C21 | 1.334830 |
| N12 | C24 | 1.308068 |
| C13 | C16 | 1.397934 |
| C13 | C22 | 1.501038 |
| C13 | C14 | 1.397814 |
| C14 | C19 | 1.388575 |
| C14 | C18 | 1.501764 |
| C15 | C20 | 1.385158 |
| C15 | C16 | 1.395183 |
| C17 | C18 | 1.443443 |
| C17 | C21 | 1.395632 |
| C17 | C24 | 1.412788 |
| C19 | C20 | 1.382151 |
| C19 | H34 | 1.082490 |
| C20 | H35 | 1.080906 |
| C22 | H38 | 1.087601 |
| C22 | H36 | 1.088214 |
| C22 | H37 | 1.091689 |
| C23 | H40 | 1.087455 |
| C23 | H39 | 1.090199 |
| C23 | C28 | 1.515394 |
| C24 | H41 | 1.079715 |
| C25 | H44 | 1.088285 |
| C25 | H42 | 1.090892 |
| C25 | H43 | 1.086409 |
| C26 | H46 | 1.093781 |
| C26 | H45 | 1.092579 |
| C26 | C29 | 1.514078 |
| C27 | H47 | 1.089936 |
| C27 | C30 | 1.501747 |
| C28 | H49 | 1.089812 |
| C28 | H50 | 1.089300 |
| C28 | H48 | 1.089490 |
| C29 | H51 | 1.098493 |
| C29 | H52 | 1.099618 |
| C30 | H54 | 1.090395 |
| C30 | H53 | 1.089063 |
| C30 | H55 | 1.089123 |
| C31 | H58 | 1.096881 |
| C31 | H57 | 1.096754 |
| C31 | H56 | 1.089963 |
| C33 | H59 | 1.089781 |
| C33 | H61 | 1.089762 |
| C33 | H60 | 1.086045 |
Solvation input
| CPCM Dielectric | -0.05158940Eh |
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 | -2001.98558890 | Eh |
| Nuclear Repulsion | 3842.94789295 | Eh |
| Electronic Energy | -5844.93348185 | Eh |
| One Electron Energy | -10387.86530079 | Eh |
| Two Electron Energy | 4542.93181894 | Eh |
| Potential Energy | -3996.41094026 | Eh |
| Kinetic Energy | 1994.42535136 | Eh |
| Virial Ratio | 2.00379068 | |
| Dispersion correction | -0.035570787 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.51857 | 3.10229 | -2.41628 |
| y | -3.22365 | 4.31000 | 1.08635 |
| z | -22.53525 | 20.65617 | -1.87908 |
| μ [Debye] | 8.25577 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.9855889 | Eh |
| Final Single Point Energy | -2002.02115969 | |
| CPCM Dielectric | -0.0515894 | Eh |
| Nuclear Repulsion | 3842.94789295 | Eh |
| Dispersion correction | -0.035570787 | Eh |
Report data
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