GENERAL INFO
| Title: | benthiavalicarb_CONF696_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399322 |
| 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 | 1.729963 |
| S1 | C15 | 1.747018 |
| F2 | C25 | 1.340752 |
| O3 | C11 | 1.224450 |
| O4 | C17 | 1.330544 |
| O4 | C20 | 1.443198 |
| O5 | C17 | 1.214417 |
| N6 | C10 | 1.440298 |
| N6 | H36 | 1.009460 |
| N6 | C17 | 1.351120 |
| N7 | H37 | 1.009663 |
| N7 | C11 | 1.336864 |
| N7 | C12 | 1.442884 |
| N8 | C19 | 1.375119 |
| N8 | C15 | 1.281638 |
| C9 | C10 | 1.539571 |
| C9 | C14 | 1.525735 |
| C9 | H28 | 1.092956 |
| C9 | C13 | 1.523381 |
| C10 | H27 | 1.092924 |
| C10 | C11 | 1.529792 |
| C12 | C15 | 1.502032 |
| C12 | H29 | 1.093275 |
| C12 | C16 | 1.529696 |
| C13 | H30 | 1.091491 |
| C13 | H32 | 1.091695 |
| C13 | H31 | 1.091202 |
| C14 | H33 | 1.093009 |
| C14 | H34 | 1.091325 |
| C14 | H35 | 1.091087 |
| C16 | H39 | 1.090486 |
| C16 | H38 | 1.090251 |
| C16 | H40 | 1.089397 |
| C18 | C19 | 1.402511 |
| C18 | C21 | 1.389416 |
| C19 | C22 | 1.393364 |
| C20 | C24 | 1.513599 |
| C20 | H41 | 1.092803 |
| C20 | C23 | 1.515660 |
| C21 | C25 | 1.376897 |
| C21 | H42 | 1.082109 |
| C22 | C26 | 1.379703 |
| C22 | H43 | 1.081804 |
| C23 | H45 | 1.090718 |
| C23 | H44 | 1.089180 |
| C23 | H46 | 1.090963 |
| C24 | H48 | 1.090241 |
| C24 | H49 | 1.091615 |
| C24 | H47 | 1.090435 |
| C25 | C26 | 1.391971 |
| C26 | H50 | 1.081984 |
Solvation input
| CPCM Dielectric | -0.03889255Eh |
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 | -1588.57938243 | Eh |
| Nuclear Repulsion | 2602.09697666 | Eh |
| Electronic Energy | -4190.67635909 | Eh |
| One Electron Energy | -7347.61424425 | Eh |
| Two Electron Energy | 3156.93788516 | Eh |
| Potential Energy | -3171.38005169 | Eh |
| Kinetic Energy | 1582.80066927 | Eh |
| Virial Ratio | 2.00365094 | |
| Dispersion correction | -0.026696920 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.91786 | 38.77492 | 0.85706 |
| y | 11.28342 | -10.98293 | 0.30049 |
| z | 13.92542 | -11.50044 | 2.42497 |
| μ [Debye] | 6.58191 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57938243 | Eh |
| Final Single Point Energy | -1588.60607935 | |
| CPCM Dielectric | -0.03889255 | Eh |
| Nuclear Repulsion | 2602.09697666 | Eh |
| Dispersion correction | -0.026696920 | Eh |
Report data
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