GENERAL INFO
| Title: | Benfuracarb_CONF453_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/387274 |
| 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 | 1.654682 |
| S1 | N8 | 1.717437 |
| O2 | C12 | 1.341953 |
| O2 | C9 | 1.452080 |
| O3 | C24 | 1.351699 |
| O3 | C16 | 1.370820 |
| O4 | C24 | 1.199078 |
| O5 | C27 | 1.428113 |
| O5 | C25 | 1.331300 |
| O6 | C25 | 1.201838 |
| N7 | C20 | 1.458624 |
| N7 | C19 | 1.467990 |
| N8 | C24 | 1.367121 |
| N8 | C26 | 1.455195 |
| C9 | C13 | 1.514479 |
| C9 | C10 | 1.548025 |
| C9 | C14 | 1.521188 |
| C10 | H30 | 1.094813 |
| C10 | H29 | 1.091349 |
| C10 | C11 | 1.499381 |
| C11 | C15 | 1.381223 |
| C11 | C12 | 1.384534 |
| C12 | C16 | 1.383308 |
| C13 | H33 | 1.090453 |
| C13 | H32 | 1.090258 |
| C13 | H31 | 1.090479 |
| C14 | H36 | 1.090726 |
| C14 | H35 | 1.089921 |
| C14 | H34 | 1.090774 |
| C15 | H37 | 1.082375 |
| C15 | C17 | 1.390810 |
| C16 | C18 | 1.385211 |
| C17 | H38 | 1.081208 |
| C17 | C18 | 1.388539 |
| C18 | H39 | 1.082140 |
| C19 | C21 | 1.526175 |
| C19 | H40 | 1.092412 |
| C19 | C22 | 1.523488 |
| C20 | H42 | 1.090307 |
| C20 | H41 | 1.093800 |
| C20 | C23 | 1.517610 |
| C21 | H43 | 1.091466 |
| C21 | H44 | 1.090086 |
| C21 | H45 | 1.090691 |
| C22 | H47 | 1.090127 |
| C22 | H48 | 1.088336 |
| C22 | H46 | 1.090878 |
| C23 | H49 | 1.094817 |
| C23 | H50 | 1.088439 |
| C23 | C25 | 1.508367 |
| C26 | H53 | 1.086087 |
| C26 | H51 | 1.089247 |
| C26 | H52 | 1.090544 |
| C27 | H55 | 1.089710 |
| C27 | C28 | 1.514356 |
| C27 | H54 | 1.091365 |
| C28 | H58 | 1.090586 |
| C28 | H57 | 1.089924 |
| C28 | H56 | 1.088563 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1664.17922327 | Eh |
| Nuclear Repulsion | 3100.77030801 | Eh |
| Electronic Energy | -4764.94953128 | Eh |
| One Electron Energy | -8444.49320686 | Eh |
| Two Electron Energy | 3679.54367558 | Eh |
| Potential Energy | -3322.17910881 | Eh |
| Kinetic Energy | 1657.99988553 | Eh |
| Virial Ratio | 2.00372698 | |
| Dispersion correction | -0.033690707 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.15336 | 6.55934 | 0.40598 |
| y | 4.08043 | -4.22299 | -0.14256 |
| z | -21.36553 | 20.66765 | -0.69788 |
| μ [Debye] | 2.08393 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1664.17922327 | Eh |
| Final Single Point Energy | -1664.21291398 | |
| Nuclear Repulsion | 3100.77030801 | Eh |
| Dispersion correction | -0.033690707 | Eh |
Report data
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