GENERAL INFO
| Title: | Benfuracarb_CONF321_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/387197 |
| 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 | 1.655061 |
| S1 | N8 | 1.727323 |
| O2 | C12 | 1.340632 |
| O2 | C9 | 1.465169 |
| O3 | C16 | 1.378610 |
| O3 | C24 | 1.344771 |
| O4 | C24 | 1.210762 |
| O5 | C27 | 1.438577 |
| O5 | C25 | 1.323938 |
| O6 | C25 | 1.210826 |
| N7 | C19 | 1.472796 |
| N7 | C20 | 1.460892 |
| N8 | C24 | 1.356463 |
| N8 | C26 | 1.458369 |
| C9 | C13 | 1.513808 |
| C9 | C10 | 1.548765 |
| C9 | C14 | 1.516807 |
| C10 | H30 | 1.092820 |
| C10 | H29 | 1.091061 |
| C10 | C11 | 1.497837 |
| C11 | C15 | 1.382426 |
| C11 | C12 | 1.384909 |
| C12 | C16 | 1.384530 |
| C13 | H32 | 1.090708 |
| C13 | H31 | 1.090108 |
| C13 | H33 | 1.091403 |
| C14 | H36 | 1.091678 |
| C14 | H35 | 1.090919 |
| C14 | H34 | 1.090283 |
| C15 | H37 | 1.082361 |
| C15 | C17 | 1.393103 |
| C16 | C18 | 1.385766 |
| C17 | H38 | 1.081291 |
| C17 | C18 | 1.389672 |
| C18 | H39 | 1.082629 |
| C19 | C22 | 1.522800 |
| C19 | H40 | 1.091831 |
| C19 | C21 | 1.525582 |
| C20 | H41 | 1.091432 |
| C20 | H42 | 1.090023 |
| C20 | C23 | 1.521881 |
| C21 | H44 | 1.091834 |
| C21 | H43 | 1.090528 |
| C21 | H45 | 1.090669 |
| C22 | H46 | 1.090310 |
| C22 | H47 | 1.090656 |
| C22 | H48 | 1.091066 |
| C23 | H49 | 1.092349 |
| C23 | H50 | 1.088226 |
| C23 | C25 | 1.503031 |
| C26 | H52 | 1.089846 |
| C26 | H53 | 1.085184 |
| C26 | H51 | 1.088108 |
| C27 | H54 | 1.088440 |
| C27 | H55 | 1.090530 |
| C27 | C28 | 1.511141 |
| C28 | H57 | 1.090318 |
| C28 | H58 | 1.090128 |
| C28 | H56 | 1.089668 |
Solvation input
| CPCM Dielectric | -0.04418162Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1664.19489044 | Eh |
| Nuclear Repulsion | 3143.04489133 | Eh |
| Electronic Energy | -4807.23978177 | Eh |
| One Electron Energy | -8530.26435025 | Eh |
| Two Electron Energy | 3723.02456848 | Eh |
| Potential Energy | -3322.12755599 | Eh |
| Kinetic Energy | 1657.93266556 | Eh |
| Virial Ratio | 2.00377713 | |
| Dispersion correction | -0.035729046 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.90179 | 13.99273 | 0.09094 |
| y | 2.44129 | -2.70212 | -0.26083 |
| z | -19.67103 | 18.61831 | -1.05271 |
| μ [Debye] | 2.76636 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1664.19489044 | Eh |
| Final Single Point Energy | -1664.23061948 | |
| CPCM Dielectric | -0.04418162 | Eh |
| Nuclear Repulsion | 3143.04489133 | Eh |
| Dispersion correction | -0.035729046 | Eh |
Report data
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