GENERAL INFO
| Title: | Benfuracarb_CONF1467_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/387250 |
| 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 | 1.656169 |
| S1 | N8 | 1.721004 |
| O2 | C9 | 1.463024 |
| O2 | C12 | 1.339288 |
| O3 | C24 | 1.345662 |
| O3 | C16 | 1.377763 |
| O4 | C24 | 1.208051 |
| O5 | C27 | 1.435271 |
| O5 | C25 | 1.326258 |
| O6 | C25 | 1.206612 |
| N7 | C20 | 1.459066 |
| N7 | C19 | 1.472512 |
| N8 | C24 | 1.358886 |
| N8 | C26 | 1.458032 |
| C9 | C14 | 1.513422 |
| C9 | C13 | 1.518431 |
| C9 | C10 | 1.547093 |
| C10 | C11 | 1.498236 |
| C10 | H29 | 1.093932 |
| C10 | H30 | 1.091140 |
| C11 | C15 | 1.381701 |
| C11 | C12 | 1.386127 |
| C12 | C16 | 1.383282 |
| C13 | H33 | 1.091157 |
| C13 | H32 | 1.091943 |
| C13 | H31 | 1.090792 |
| C14 | H35 | 1.091483 |
| C14 | H36 | 1.090978 |
| C14 | H34 | 1.090659 |
| C15 | H37 | 1.082791 |
| C15 | C17 | 1.393170 |
| C16 | C18 | 1.386315 |
| C17 | C18 | 1.389393 |
| C17 | H38 | 1.081699 |
| C18 | H39 | 1.082947 |
| C19 | C21 | 1.524934 |
| C19 | C22 | 1.523052 |
| C19 | H40 | 1.090883 |
| C20 | H41 | 1.094625 |
| C20 | C23 | 1.524718 |
| C20 | H42 | 1.089882 |
| C21 | H45 | 1.091724 |
| C21 | H43 | 1.089380 |
| C21 | H44 | 1.090642 |
| C22 | H48 | 1.091389 |
| C22 | H47 | 1.091248 |
| C22 | H46 | 1.090512 |
| C23 | H49 | 1.093142 |
| C23 | C25 | 1.504320 |
| C23 | H50 | 1.089106 |
| C26 | H51 | 1.086294 |
| C26 | H53 | 1.089665 |
| C26 | H52 | 1.090601 |
| C27 | C28 | 1.507975 |
| C27 | H54 | 1.092100 |
| C27 | H55 | 1.092221 |
| C28 | H57 | 1.090724 |
| C28 | H58 | 1.090598 |
| C28 | H56 | 1.090076 |
Solvation input
| CPCM Dielectric | -0.03945070Eh |
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 | -1664.20735554 | Eh |
| Nuclear Repulsion | 3044.40221489 | Eh |
| Electronic Energy | -4708.60957043 | Eh |
| One Electron Energy | -8332.76194940 | Eh |
| Two Electron Energy | 3624.15237897 | Eh |
| Potential Energy | -3322.13642309 | Eh |
| Kinetic Energy | 1657.92906755 | Eh |
| Virial Ratio | 2.00378683 | |
| Dispersion correction | -0.034093554 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.60765 | -22.80942 | 2.79823 |
| y | 14.67024 | -13.97031 | 0.69992 |
| z | 1.76348 | -1.65942 | 0.10407 |
| μ [Debye] | 7.33643 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1664.20735554 | Eh |
| Final Single Point Energy | -1664.24144909 | |
| CPCM Dielectric | -0.0394507 | Eh |
| Nuclear Repulsion | 3044.40221489 | Eh |
| Dispersion correction | -0.034093554 | Eh |
Report data
This HTML file
