GENERAL INFO
| Title: | benthiavalicarb_CONF804_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399301 |
| 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 | 1.729011 |
| S1 | C15 | 1.751826 |
| F2 | C25 | 1.341804 |
| O3 | C11 | 1.220016 |
| O4 | C17 | 1.330561 |
| O4 | C20 | 1.443011 |
| O5 | C17 | 1.214603 |
| N6 | H36 | 1.009070 |
| N6 | C17 | 1.349960 |
| N6 | C10 | 1.442072 |
| N7 | H37 | 1.010692 |
| N7 | C11 | 1.348938 |
| N7 | C12 | 1.443612 |
| N8 | C15 | 1.281111 |
| N8 | C19 | 1.374015 |
| C9 | H28 | 1.095099 |
| C9 | C10 | 1.543324 |
| C9 | C13 | 1.526039 |
| C9 | C14 | 1.524041 |
| C10 | H27 | 1.093354 |
| C10 | C11 | 1.528295 |
| C12 | C16 | 1.522529 |
| C12 | C15 | 1.503420 |
| C12 | H29 | 1.093073 |
| C13 | H32 | 1.091508 |
| C13 | H30 | 1.091326 |
| C13 | H31 | 1.090679 |
| C14 | H34 | 1.089395 |
| C14 | H35 | 1.089925 |
| C14 | H33 | 1.089225 |
| C16 | H38 | 1.090799 |
| C16 | H39 | 1.088253 |
| C16 | H40 | 1.089486 |
| C18 | C19 | 1.403956 |
| C18 | C21 | 1.390574 |
| C19 | C22 | 1.393803 |
| C20 | C23 | 1.513179 |
| C20 | H41 | 1.092306 |
| C20 | C24 | 1.514720 |
| C21 | C25 | 1.376752 |
| C21 | H42 | 1.082350 |
| C22 | H43 | 1.081956 |
| C22 | C26 | 1.379493 |
| C23 | H46 | 1.090041 |
| C23 | H45 | 1.090838 |
| C23 | H44 | 1.091430 |
| C24 | H47 | 1.090421 |
| C24 | H49 | 1.091447 |
| C24 | H48 | 1.090561 |
| C25 | C26 | 1.391927 |
| C26 | H50 | 1.082005 |
Solvation input
| CPCM Dielectric | -0.04350172Eh |
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 | -1588.57721021 | Eh |
| Nuclear Repulsion | 2631.55184971 | Eh |
| Electronic Energy | -4220.12905992 | Eh |
| One Electron Energy | -7406.81030063 | Eh |
| Two Electron Energy | 3186.68124071 | Eh |
| Potential Energy | -3171.39041773 | Eh |
| Kinetic Energy | 1582.81320752 | Eh |
| Virial Ratio | 2.00364162 | |
| Dispersion correction | -0.026887795 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.44531 | 37.40540 | -1.03991 |
| y | 5.03381 | -4.07393 | 0.95988 |
| z | 11.79915 | -8.80601 | 2.99315 |
| μ [Debye] | 8.41551 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57721021 | Eh |
| Final Single Point Energy | -1588.604098 | |
| CPCM Dielectric | -0.04350172 | Eh |
| Nuclear Repulsion | 2631.55184971 | Eh |
| Dispersion correction | -0.026887795 | Eh |
Report data
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