GENERAL INFO
| Title: | benthiavalicarb_CONF353_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399359 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C18H24FN3O3S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C18 | 1.727943 |
| S1 | C15 | 1.750299 |
| F2 | C25 | 1.341598 |
| O3 | C11 | 1.219327 |
| O4 | C17 | 1.333395 |
| O4 | C20 | 1.441972 |
| O5 | C17 | 1.216507 |
| N6 | C17 | 1.346169 |
| N6 | H36 | 1.009522 |
| N6 | C10 | 1.436955 |
| N7 | H37 | 1.011556 |
| N7 | C12 | 1.444757 |
| N7 | C11 | 1.348632 |
| N8 | C19 | 1.374963 |
| N8 | C15 | 1.280645 |
| C9 | C13 | 1.523465 |
| C9 | C10 | 1.545496 |
| C9 | H28 | 1.094825 |
| C9 | C14 | 1.523421 |
| C10 | H27 | 1.092636 |
| C10 | C11 | 1.526582 |
| C12 | C15 | 1.505165 |
| C12 | C16 | 1.522480 |
| C12 | H29 | 1.092448 |
| C13 | H31 | 1.091070 |
| C13 | H32 | 1.091510 |
| C13 | H30 | 1.091088 |
| C14 | H34 | 1.090780 |
| C14 | H33 | 1.090772 |
| C14 | H35 | 1.091830 |
| C16 | H40 | 1.090741 |
| C16 | H38 | 1.088457 |
| C16 | H39 | 1.089588 |
| C18 | C21 | 1.390088 |
| C18 | C19 | 1.403814 |
| C19 | C22 | 1.393958 |
| C20 | H41 | 1.092671 |
| C20 | C24 | 1.513690 |
| C20 | C23 | 1.515887 |
| C21 | C25 | 1.376363 |
| C21 | H42 | 1.082311 |
| C22 | C26 | 1.379900 |
| C22 | H43 | 1.081902 |
| C23 | H45 | 1.090800 |
| C23 | H46 | 1.091575 |
| C23 | H44 | 1.089860 |
| C24 | H48 | 1.090644 |
| C24 | H49 | 1.090261 |
| C24 | H47 | 1.091511 |
| C25 | C26 | 1.392360 |
| C26 | H50 | 1.081967 |
Solvation input
| CPCM Dielectric | -0.03845289Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1588.57983700 | Eh |
| Nuclear Repulsion | 2501.03584132 | Eh |
| Electronic Energy | -4089.61567832 | Eh |
| One Electron Energy | -7145.51032523 | Eh |
| Two Electron Energy | 3055.89464692 | Eh |
| Potential Energy | -3171.38189699 | Eh |
| Kinetic Energy | 1582.80205999 | Eh |
| Virial Ratio | 2.00365035 | |
| Dispersion correction | -0.024764336 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -47.90304 | 47.90163 | -0.00141 |
| y | 17.33239 | -17.29906 | 0.03332 |
| z | 2.73023 | -1.94949 | 0.78074 |
| μ [Debye] | 1.98629 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.579837 | Eh |
| Final Single Point Energy | -1588.60460134 | |
| CPCM Dielectric | -0.03845289 | Eh |
| Nuclear Repulsion | 2501.03584132 | Eh |
| Dispersion correction | -0.024764336 | Eh |
Report data
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