GENERAL INFO
| Title: | tolpyralate_CONF740_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376099 |
| 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 | 1.461639 |
| S1 | O5 | 1.460850 |
| S1 | C25 | 1.775811 |
| S1 | C15 | 1.781560 |
| O2 | C16 | 1.351845 |
| O2 | C26 | 1.433073 |
| O3 | C21 | 1.336996 |
| O3 | C27 | 1.421554 |
| O6 | C18 | 1.216605 |
| O7 | C27 | 1.415679 |
| O7 | C32 | 1.335104 |
| O8 | C29 | 1.403823 |
| O8 | C31 | 1.405009 |
| O9 | C33 | 1.430030 |
| O9 | C32 | 1.312284 |
| O10 | C32 | 1.200668 |
| N11 | C21 | 1.339083 |
| N11 | N12 | 1.340367 |
| N11 | C23 | 1.452954 |
| N12 | C24 | 1.308190 |
| C13 | C14 | 1.396416 |
| C13 | C16 | 1.398575 |
| C13 | C22 | 1.501549 |
| C14 | C19 | 1.390343 |
| C14 | C18 | 1.496125 |
| C15 | C16 | 1.394965 |
| C15 | C20 | 1.386061 |
| C17 | C24 | 1.411254 |
| C17 | C21 | 1.393158 |
| C17 | C18 | 1.450562 |
| C19 | C20 | 1.381311 |
| C19 | H34 | 1.082147 |
| C20 | H35 | 1.080954 |
| C22 | H38 | 1.088729 |
| C22 | H37 | 1.088580 |
| C22 | H36 | 1.090939 |
| C23 | H39 | 1.090581 |
| C23 | H40 | 1.087326 |
| C23 | C28 | 1.514677 |
| C24 | H41 | 1.079503 |
| C25 | H43 | 1.090800 |
| C25 | H44 | 1.086079 |
| C25 | H42 | 1.088463 |
| C26 | H45 | 1.091896 |
| C26 | H46 | 1.093074 |
| C26 | C29 | 1.503066 |
| C27 | C30 | 1.501270 |
| C27 | H47 | 1.089693 |
| C28 | H48 | 1.088995 |
| C28 | H49 | 1.089812 |
| C28 | H50 | 1.089156 |
| C29 | H51 | 1.099204 |
| C29 | H52 | 1.099496 |
| C30 | H53 | 1.089112 |
| C30 | H54 | 1.090392 |
| C30 | H55 | 1.089348 |
| C31 | H58 | 1.096618 |
| C31 | H56 | 1.089931 |
| C31 | H57 | 1.096727 |
| C33 | H60 | 1.086023 |
| C33 | H59 | 1.089600 |
| C33 | H61 | 1.089717 |
Solvation input
| CPCM Dielectric | -0.05397715Eh |
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 | -2001.98462518 | Eh |
| Nuclear Repulsion | 4053.86470174 | Eh |
| Electronic Energy | -6055.84932692 | Eh |
| One Electron Energy | -10808.73273735 | Eh |
| Two Electron Energy | 4752.88341042 | Eh |
| Potential Energy | -3996.43009987 | Eh |
| Kinetic Energy | 1994.44547469 | Eh |
| Virial Ratio | 2.00378007 | |
| Dispersion correction | -0.040807348 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.13841 | -0.06030 | -0.19871 |
| y | -22.36227 | 19.98905 | -2.37323 |
| z | 7.26541 | -5.75752 | 1.50790 |
| μ [Debye] | 7.16473 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.98462518 | Eh |
| Final Single Point Energy | -2002.02543253 | |
| CPCM Dielectric | -0.05397715 | Eh |
| Nuclear Repulsion | 4053.86470174 | Eh |
| Dispersion correction | -0.040807348 | Eh |
Report data
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