GENERAL INFO
| Title: | benthiavalicarb_CONF76_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399306 |
| 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 | C15 | 1.750890 |
| S1 | C18 | 1.727685 |
| F2 | C25 | 1.341585 |
| O3 | C11 | 1.219810 |
| O4 | C17 | 1.330404 |
| O4 | C20 | 1.443534 |
| O5 | C17 | 1.217455 |
| N6 | C17 | 1.348153 |
| N6 | C10 | 1.447413 |
| N6 | H36 | 1.010185 |
| N7 | H37 | 1.011232 |
| N7 | C11 | 1.348533 |
| N7 | C12 | 1.444408 |
| N8 | C15 | 1.280655 |
| N8 | C19 | 1.374755 |
| C9 | C10 | 1.530009 |
| C9 | H28 | 1.094922 |
| C9 | C13 | 1.525407 |
| C9 | C14 | 1.523952 |
| C10 | H27 | 1.092711 |
| C10 | C11 | 1.532014 |
| C12 | C15 | 1.503776 |
| C12 | C16 | 1.522585 |
| C12 | H29 | 1.092666 |
| C13 | H30 | 1.090787 |
| C13 | H32 | 1.092928 |
| C13 | H31 | 1.090506 |
| C14 | H34 | 1.092747 |
| C14 | H35 | 1.090042 |
| C14 | H33 | 1.091031 |
| C16 | H39 | 1.090676 |
| C16 | H40 | 1.088323 |
| C16 | H38 | 1.089573 |
| C18 | C21 | 1.389727 |
| C18 | C19 | 1.404151 |
| C19 | C22 | 1.394072 |
| C20 | H41 | 1.092586 |
| C20 | C23 | 1.513204 |
| C20 | C24 | 1.515267 |
| C21 | C25 | 1.375955 |
| C21 | H42 | 1.082230 |
| C22 | C26 | 1.380066 |
| C22 | H43 | 1.082021 |
| C23 | H46 | 1.090074 |
| C23 | H44 | 1.091528 |
| C23 | H45 | 1.090755 |
| C24 | H48 | 1.090720 |
| C24 | H49 | 1.091547 |
| C24 | H47 | 1.089926 |
| C25 | C26 | 1.392204 |
| C26 | H50 | 1.082140 |
Solvation input
| CPCM Dielectric | -0.03422928Eh |
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 | -1588.57885890 | Eh |
| Nuclear Repulsion | 2521.68016386 | Eh |
| Electronic Energy | -4110.25902276 | Eh |
| One Electron Energy | -7187.05114515 | Eh |
| Two Electron Energy | 3076.79212239 | Eh |
| Potential Energy | -3171.38589196 | Eh |
| Kinetic Energy | 1582.80703306 | Eh |
| Virial Ratio | 2.00364658 | |
| Dispersion correction | -0.024500400 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -44.72815 | 43.67739 | -1.05076 |
| y | 25.14178 | -23.73650 | 1.40527 |
| z | 9.70334 | -9.47531 | 0.22804 |
| μ [Debye] | 4.49754 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.5788589 | Eh |
| Final Single Point Energy | -1588.6033593 | |
| CPCM Dielectric | -0.03422928 | Eh |
| Nuclear Repulsion | 2521.68016386 | Eh |
| Dispersion correction | -0.024500400 | Eh |
Report data
This HTML file
