GENERAL INFO
| Title: | Carbosulfan_CONF11_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386827 |
| 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 | N5 | 1.655273 |
| S1 | N6 | 1.721233 |
| O2 | C10 | 1.342434 |
| O2 | C7 | 1.450437 |
| O3 | C23 | 1.352440 |
| O3 | C14 | 1.370417 |
| O4 | C23 | 1.199455 |
| N5 | C18 | 1.453722 |
| N5 | C17 | 1.461024 |
| N6 | C23 | 1.365671 |
| N6 | C26 | 1.454734 |
| C7 | C8 | 1.548627 |
| C7 | C12 | 1.514901 |
| C7 | C11 | 1.520978 |
| C8 | H27 | 1.091405 |
| C8 | H28 | 1.094757 |
| C8 | C9 | 1.499851 |
| C9 | C10 | 1.383778 |
| C9 | C13 | 1.381560 |
| C10 | C14 | 1.383370 |
| C11 | H29 | 1.090096 |
| C11 | H31 | 1.090896 |
| C11 | H30 | 1.090899 |
| C12 | H33 | 1.090562 |
| C12 | H34 | 1.090351 |
| C12 | H32 | 1.090999 |
| C13 | H35 | 1.082372 |
| C13 | C15 | 1.391167 |
| C14 | C16 | 1.384879 |
| C15 | C16 | 1.389469 |
| C15 | H36 | 1.081180 |
| C16 | H37 | 1.082144 |
| C17 | C19 | 1.519088 |
| C17 | H38 | 1.094196 |
| C17 | H39 | 1.095459 |
| C18 | H41 | 1.096361 |
| C18 | C20 | 1.526855 |
| C18 | H40 | 1.092411 |
| C19 | H42 | 1.090875 |
| C19 | C21 | 1.524375 |
| C19 | H43 | 1.094003 |
| C20 | H44 | 1.092717 |
| C20 | C22 | 1.522755 |
| C20 | H45 | 1.094430 |
| C21 | H46 | 1.094317 |
| C21 | H47 | 1.094591 |
| C21 | C24 | 1.521354 |
| C22 | H49 | 1.094371 |
| C22 | H48 | 1.094397 |
| C22 | C25 | 1.521965 |
| C24 | H52 | 1.090977 |
| C24 | H51 | 1.091230 |
| C24 | H50 | 1.090096 |
| C25 | H53 | 1.091244 |
| C25 | H54 | 1.089999 |
| C25 | H55 | 1.091497 |
| C26 | H58 | 1.086269 |
| C26 | H56 | 1.091110 |
| C26 | H57 | 1.089511 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90188038 | Eh |
| Nuclear Repulsion | 2838.71857800 | Eh |
| Electronic Energy | -4353.62045838 | Eh |
| One Electron Energy | -7715.40823226 | Eh |
| Two Electron Energy | 3361.78777388 | Eh |
| Potential Energy | -3024.04406576 | Eh |
| Kinetic Energy | 1509.14218538 | Eh |
| Virial Ratio | 2.00381654 | |
| Dispersion correction | -0.034716610 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.85386 | 2.09664 | 0.24278 |
| y | -0.88005 | 0.45209 | -0.42796 |
| z | -28.47791 | 27.24064 | -1.23726 |
| μ [Debye] | 3.38442 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90188038 | Eh |
| Final Single Point Energy | -1514.93659699 | |
| Nuclear Repulsion | 2838.718578 | Eh |
| Dispersion correction | -0.034716610 | Eh |
Report data
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