GENERAL INFO
| Title: | benthiavalicarb_CONF394_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399352 |
| 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 | 1.749924 |
| S1 | C18 | 1.729119 |
| F2 | C25 | 1.340851 |
| O3 | C11 | 1.222532 |
| O4 | C17 | 1.333901 |
| O4 | C20 | 1.441662 |
| O5 | C17 | 1.216250 |
| N6 | C10 | 1.437894 |
| N6 | H36 | 1.009469 |
| N6 | C17 | 1.346488 |
| N7 | H37 | 1.010173 |
| N7 | C12 | 1.442878 |
| N7 | C11 | 1.340237 |
| N8 | C19 | 1.375562 |
| N8 | C15 | 1.281059 |
| C9 | H28 | 1.094928 |
| C9 | C10 | 1.545279 |
| C9 | C14 | 1.524069 |
| C9 | C13 | 1.522972 |
| C10 | H27 | 1.092621 |
| C10 | C11 | 1.526412 |
| C12 | C15 | 1.501302 |
| C12 | C16 | 1.529179 |
| C12 | H29 | 1.092823 |
| C13 | H30 | 1.091623 |
| C13 | H31 | 1.091194 |
| C13 | H32 | 1.091304 |
| C14 | H33 | 1.091978 |
| C14 | H35 | 1.090978 |
| C14 | H34 | 1.091229 |
| C16 | H38 | 1.090265 |
| C16 | H39 | 1.090463 |
| C16 | H40 | 1.089513 |
| C18 | C21 | 1.389265 |
| C18 | C19 | 1.402718 |
| C19 | C22 | 1.393329 |
| C20 | H41 | 1.092582 |
| C20 | C23 | 1.514062 |
| C20 | C24 | 1.515550 |
| C21 | H42 | 1.082121 |
| C21 | C25 | 1.376903 |
| C22 | H43 | 1.081892 |
| C22 | C26 | 1.380100 |
| C23 | H45 | 1.090127 |
| C23 | H46 | 1.091599 |
| C23 | H44 | 1.090788 |
| C24 | H47 | 1.090050 |
| C24 | H49 | 1.091624 |
| C24 | H48 | 1.090720 |
| C25 | C26 | 1.391891 |
| C26 | H50 | 1.082015 |
Solvation input
| CPCM Dielectric | -0.03458454Eh |
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 | -1588.57968586 | Eh |
| Nuclear Repulsion | 2460.30094717 | Eh |
| Electronic Energy | -4048.88063303 | Eh |
| One Electron Energy | -7064.25433646 | Eh |
| Two Electron Energy | 3015.37370343 | Eh |
| Potential Energy | -3171.37665918 | Eh |
| Kinetic Energy | 1582.79697332 | Eh |
| Virial Ratio | 2.00365348 | |
| Dispersion correction | -0.023858011 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -49.61080 | 50.29339 | 0.68259 |
| y | 30.44780 | -30.75662 | -0.30882 |
| z | 2.95921 | -3.11108 | -0.15187 |
| μ [Debye] | 1.94304 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57968586 | Eh |
| Final Single Point Energy | -1588.60354387 | |
| CPCM Dielectric | -0.03458454 | Eh |
| Nuclear Repulsion | 2460.30094717 | Eh |
| Dispersion correction | -0.023858011 | Eh |
Report data
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