GENERAL INFO
| Title: | benthiavalicarb_CONF474_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399346 |
| 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 | 1.729166 |
| S1 | C15 | 1.747051 |
| F2 | C25 | 1.340368 |
| O3 | C11 | 1.224199 |
| O4 | C20 | 1.442328 |
| O4 | C17 | 1.331993 |
| O5 | C17 | 1.214005 |
| N6 | C17 | 1.352019 |
| N6 | H36 | 1.009855 |
| N6 | C10 | 1.440321 |
| N7 | C11 | 1.337370 |
| N7 | C12 | 1.441293 |
| N7 | H37 | 1.009273 |
| N8 | C19 | 1.375372 |
| N8 | C15 | 1.281759 |
| C9 | C10 | 1.537849 |
| C9 | H28 | 1.092181 |
| C9 | C14 | 1.525517 |
| C9 | C13 | 1.523095 |
| C10 | C11 | 1.530550 |
| C10 | H27 | 1.093800 |
| C12 | C16 | 1.529074 |
| C12 | C15 | 1.501838 |
| C12 | H29 | 1.093249 |
| C13 | H30 | 1.090999 |
| C13 | H32 | 1.091715 |
| C13 | H31 | 1.091674 |
| C14 | H35 | 1.092832 |
| C14 | H34 | 1.090938 |
| C14 | H33 | 1.091562 |
| C16 | H38 | 1.090143 |
| C16 | H39 | 1.090379 |
| C16 | H40 | 1.089570 |
| C18 | C19 | 1.402957 |
| C18 | C21 | 1.389056 |
| C19 | C22 | 1.393713 |
| C20 | C24 | 1.513659 |
| C20 | H41 | 1.092434 |
| C20 | C23 | 1.516530 |
| C21 | H42 | 1.082116 |
| C21 | C25 | 1.376529 |
| C22 | H43 | 1.081933 |
| C22 | C26 | 1.379470 |
| C23 | H46 | 1.091661 |
| C23 | H45 | 1.090563 |
| C23 | H44 | 1.090247 |
| C24 | H47 | 1.091572 |
| C24 | H48 | 1.090647 |
| C24 | H49 | 1.089974 |
| C25 | C26 | 1.392086 |
| C26 | H50 | 1.081997 |
Solvation input
| CPCM Dielectric | -0.03736786Eh |
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 | -1588.57989824 | Eh |
| Nuclear Repulsion | 2568.86940105 | Eh |
| Electronic Energy | -4157.44929929 | Eh |
| One Electron Energy | -7281.13109204 | Eh |
| Two Electron Energy | 3123.68179275 | Eh |
| Potential Energy | -3171.38371241 | Eh |
| Kinetic Energy | 1582.80381418 | Eh |
| Virial Ratio | 2.00364927 | |
| Dispersion correction | -0.025651652 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -42.18691 | 42.69727 | 0.51036 |
| y | 16.24828 | -15.65423 | 0.59405 |
| z | 13.10465 | -10.85038 | 2.25427 |
| μ [Debye] | 6.06585 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57989824 | Eh |
| Final Single Point Energy | -1588.60554989 | |
| CPCM Dielectric | -0.03736786 | Eh |
| Nuclear Repulsion | 2568.86940105 | Eh |
| Dispersion correction | -0.025651652 | Eh |
Report data
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