GENERAL INFO
| Title: | Benfuracarb_CONF858_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/387214 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C20H30N2O5S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | N7 | 1.653820 |
| S1 | N8 | 1.722984 |
| O2 | C9 | 1.462652 |
| O2 | C12 | 1.340253 |
| O3 | C16 | 1.375694 |
| O3 | C24 | 1.345373 |
| O4 | C24 | 1.208101 |
| O5 | C27 | 1.436884 |
| O5 | C25 | 1.324429 |
| O6 | C25 | 1.208258 |
| N7 | C19 | 1.471998 |
| N7 | C20 | 1.459015 |
| N8 | C26 | 1.457915 |
| N8 | C24 | 1.358455 |
| C9 | C14 | 1.512512 |
| C9 | C13 | 1.518925 |
| C9 | C10 | 1.546497 |
| C10 | C11 | 1.498369 |
| C10 | H30 | 1.091083 |
| C10 | H29 | 1.094147 |
| C11 | C12 | 1.386865 |
| C11 | C15 | 1.381847 |
| C12 | C16 | 1.382558 |
| C13 | H32 | 1.090752 |
| C13 | H33 | 1.092114 |
| C13 | H31 | 1.091044 |
| C14 | H34 | 1.090951 |
| C14 | H36 | 1.091185 |
| C14 | H35 | 1.090528 |
| C15 | H37 | 1.082865 |
| C15 | C17 | 1.393422 |
| C16 | C18 | 1.387088 |
| C17 | C18 | 1.389135 |
| C17 | H38 | 1.081829 |
| C18 | H39 | 1.082993 |
| C19 | C22 | 1.522730 |
| C19 | C21 | 1.524407 |
| C19 | H40 | 1.092038 |
| C20 | H42 | 1.089911 |
| C20 | H41 | 1.094610 |
| C20 | C23 | 1.519454 |
| C21 | H44 | 1.091100 |
| C21 | H43 | 1.090562 |
| C21 | H45 | 1.091738 |
| C22 | H46 | 1.090450 |
| C22 | H47 | 1.091086 |
| C22 | H48 | 1.091673 |
| C23 | C25 | 1.502439 |
| C23 | H49 | 1.091187 |
| C23 | H50 | 1.095029 |
| C26 | H52 | 1.086229 |
| C26 | H51 | 1.089120 |
| C26 | H53 | 1.091210 |
| C27 | H55 | 1.092006 |
| C27 | C28 | 1.507114 |
| C27 | H54 | 1.092531 |
| C28 | H58 | 1.090154 |
| C28 | H56 | 1.090438 |
| C28 | H57 | 1.090501 |
Solvation input
| CPCM Dielectric | -0.03580946Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1664.20805541 | Eh |
| Nuclear Repulsion | 3065.11448026 | Eh |
| Electronic Energy | -4729.32253567 | Eh |
| One Electron Energy | -8374.33655334 | Eh |
| Two Electron Energy | 3645.01401767 | Eh |
| Potential Energy | -3322.13097074 | Eh |
| Kinetic Energy | 1657.92291533 | Eh |
| Virial Ratio | 2.00379097 | |
| Dispersion correction | -0.032803953 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.76788 | 2.22530 | 0.45742 |
| y | 3.84102 | -3.57202 | 0.26900 |
| z | 0.07197 | 0.65046 | 0.72243 |
| μ [Debye] | 2.27842 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1664.20805541 | Eh |
| Final Single Point Energy | -1664.24085937 | |
| CPCM Dielectric | -0.03580946 | Eh |
| Nuclear Repulsion | 3065.11448026 | Eh |
| Dispersion correction | -0.032803953 | Eh |
Report data
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