GENERAL INFO
| Title: | Carbosulfan_CONF14_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386808 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C20H32N2O3S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | N6 | 1.721698 |
| S1 | N5 | 1.646823 |
| O2 | C10 | 1.340521 |
| O2 | C7 | 1.450417 |
| O3 | C14 | 1.367919 |
| O3 | C23 | 1.352660 |
| O4 | C23 | 1.198582 |
| N5 | C17 | 1.455630 |
| N5 | C18 | 1.458269 |
| N6 | C23 | 1.366997 |
| N6 | C26 | 1.454944 |
| C7 | C12 | 1.515750 |
| C7 | C8 | 1.551686 |
| C7 | C11 | 1.520635 |
| C8 | H27 | 1.092390 |
| C8 | C9 | 1.498940 |
| C8 | H28 | 1.094167 |
| C9 | C13 | 1.382082 |
| C9 | C10 | 1.383294 |
| C10 | C14 | 1.384363 |
| C11 | H30 | 1.090853 |
| C11 | H31 | 1.091920 |
| C11 | H29 | 1.091324 |
| C12 | H33 | 1.090111 |
| C12 | H34 | 1.090534 |
| C12 | H32 | 1.090446 |
| C13 | C15 | 1.390550 |
| C13 | H35 | 1.082418 |
| C14 | C16 | 1.384731 |
| C15 | C16 | 1.389349 |
| C15 | H36 | 1.081175 |
| C16 | H37 | 1.082006 |
| C17 | H39 | 1.091101 |
| C17 | H38 | 1.096799 |
| C17 | C19 | 1.526512 |
| C18 | H41 | 1.095639 |
| C18 | H40 | 1.094547 |
| C18 | C20 | 1.519776 |
| C19 | C21 | 1.520783 |
| C19 | H42 | 1.095318 |
| C19 | H43 | 1.094949 |
| C20 | H45 | 1.090315 |
| C20 | H44 | 1.094373 |
| C20 | C22 | 1.523869 |
| C21 | H47 | 1.092319 |
| C21 | H46 | 1.093891 |
| C21 | C24 | 1.521832 |
| C22 | H49 | 1.094863 |
| C22 | H48 | 1.094917 |
| C22 | C25 | 1.521012 |
| C24 | H52 | 1.092183 |
| C24 | H50 | 1.091308 |
| C24 | H51 | 1.090283 |
| C25 | H55 | 1.090896 |
| C25 | H53 | 1.091175 |
| C25 | H54 | 1.090020 |
| C26 | H56 | 1.090353 |
| C26 | H58 | 1.086271 |
| C26 | H57 | 1.089301 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.89882913 | Eh |
| Nuclear Repulsion | 2875.70433307 | Eh |
| Electronic Energy | -4390.60316219 | Eh |
| One Electron Energy | -7789.35660632 | Eh |
| Two Electron Energy | 3398.75344413 | Eh |
| Potential Energy | -3024.03617572 | Eh |
| Kinetic Energy | 1509.13734660 | Eh |
| Virial Ratio | 2.00381773 | |
| Dispersion correction | -0.037373265 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.44712 | 9.30804 | -0.13908 |
| y | -13.15806 | 12.40268 | -0.75539 |
| z | -23.58599 | 22.35423 | -1.23176 |
| μ [Debye] | 3.68971 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.89882913 | Eh |
| Final Single Point Energy | -1514.93620239 | |
| Nuclear Repulsion | 2875.70433307 | Eh |
| Dispersion correction | -0.037373265 | Eh |
Report data
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