GENERAL INFO
| Title: | benthiavalicarb_CONF71_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399317 |
| 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 | 1.750025 |
| S1 | C18 | 1.727196 |
| F2 | C25 | 1.341577 |
| O3 | C11 | 1.219549 |
| O4 | C20 | 1.444236 |
| O4 | C17 | 1.330732 |
| O5 | C17 | 1.217943 |
| N6 | C17 | 1.348180 |
| N6 | C10 | 1.448334 |
| N6 | H36 | 1.010219 |
| N7 | H37 | 1.011588 |
| N7 | C11 | 1.348538 |
| N7 | C12 | 1.444133 |
| N8 | C15 | 1.280854 |
| N8 | C19 | 1.375233 |
| C9 | C10 | 1.530160 |
| C9 | H28 | 1.094841 |
| C9 | C13 | 1.525450 |
| C9 | C14 | 1.524335 |
| C10 | H27 | 1.092920 |
| C10 | C11 | 1.532824 |
| C12 | C15 | 1.505287 |
| C12 | C16 | 1.523424 |
| C12 | H29 | 1.092530 |
| C13 | H31 | 1.090708 |
| C13 | H32 | 1.089966 |
| C13 | H30 | 1.092721 |
| C14 | H33 | 1.092694 |
| C14 | H34 | 1.089969 |
| C14 | H35 | 1.091107 |
| C16 | H38 | 1.090717 |
| C16 | H39 | 1.088435 |
| C16 | H40 | 1.089826 |
| C18 | C21 | 1.389874 |
| C18 | C19 | 1.404026 |
| C19 | C22 | 1.394190 |
| C20 | C24 | 1.512959 |
| C20 | H41 | 1.092003 |
| C20 | C23 | 1.516023 |
| C21 | C25 | 1.375922 |
| C21 | H42 | 1.082106 |
| C22 | C26 | 1.379907 |
| C22 | H43 | 1.081807 |
| C23 | H46 | 1.090409 |
| C23 | H45 | 1.091338 |
| C23 | H44 | 1.090633 |
| C24 | H49 | 1.090065 |
| C24 | H47 | 1.091279 |
| C24 | H48 | 1.090541 |
| C25 | C26 | 1.392185 |
| C26 | H50 | 1.082017 |
Solvation input
| CPCM Dielectric | -0.03428609Eh |
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 | -1588.57868683 | Eh |
| Nuclear Repulsion | 2534.79908617 | Eh |
| Electronic Energy | -4123.37777300 | Eh |
| One Electron Energy | -7213.24986891 | Eh |
| Two Electron Energy | 3089.87209591 | Eh |
| Potential Energy | -3171.37956964 | Eh |
| Kinetic Energy | 1582.80088281 | Eh |
| Virial Ratio | 2.00365037 | |
| Dispersion correction | -0.024975015 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -43.38387 | 42.28677 | -1.09710 |
| y | 22.81495 | -21.39173 | 1.42322 |
| z | 11.49676 | -11.20653 | 0.29024 |
| μ [Debye] | 4.62680 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57868683 | Eh |
| Final Single Point Energy | -1588.60366184 | |
| CPCM Dielectric | -0.03428609 | Eh |
| Nuclear Repulsion | 2534.79908617 | Eh |
| Dispersion correction | -0.024975015 | Eh |
Report data
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