GENERAL INFO
| Title: | Carbosulfan_CONF169_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386785 |
| 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 | 1.652341 |
| S1 | N6 | 1.720828 |
| O2 | C10 | 1.342404 |
| O2 | C7 | 1.450472 |
| O3 | C14 | 1.370426 |
| O3 | C23 | 1.352580 |
| O4 | C23 | 1.199564 |
| N5 | C17 | 1.453155 |
| N5 | C18 | 1.461218 |
| N6 | C23 | 1.366818 |
| N6 | C26 | 1.454015 |
| C7 | C8 | 1.548219 |
| C7 | C11 | 1.514603 |
| C7 | C12 | 1.521168 |
| C8 | H28 | 1.091370 |
| C8 | H27 | 1.094764 |
| C8 | C9 | 1.499855 |
| C9 | C10 | 1.383864 |
| C9 | C13 | 1.381426 |
| C10 | C14 | 1.382892 |
| C11 | H31 | 1.090412 |
| C11 | H30 | 1.090333 |
| C11 | H29 | 1.090819 |
| C12 | H32 | 1.090845 |
| C12 | H33 | 1.090986 |
| C12 | H34 | 1.089909 |
| C13 | H35 | 1.082403 |
| C13 | C15 | 1.391212 |
| C14 | C16 | 1.385135 |
| C15 | C16 | 1.389256 |
| C15 | H36 | 1.081253 |
| C16 | H37 | 1.082061 |
| C17 | H38 | 1.095399 |
| C17 | H39 | 1.092593 |
| C17 | C19 | 1.528532 |
| C18 | H40 | 1.095669 |
| C18 | H41 | 1.093524 |
| C18 | C20 | 1.519313 |
| C19 | C21 | 1.526217 |
| C19 | H43 | 1.092690 |
| C19 | H42 | 1.094716 |
| C20 | H45 | 1.094690 |
| C20 | H44 | 1.091818 |
| C20 | C22 | 1.522500 |
| C21 | H46 | 1.094557 |
| C21 | H47 | 1.092723 |
| C21 | C24 | 1.523838 |
| C22 | H49 | 1.092146 |
| C22 | H48 | 1.094846 |
| C22 | C25 | 1.521590 |
| C24 | H51 | 1.091696 |
| C24 | H52 | 1.090318 |
| C24 | H50 | 1.090035 |
| C25 | H54 | 1.090237 |
| C25 | H53 | 1.091112 |
| C25 | H55 | 1.091410 |
| C26 | H58 | 1.087441 |
| C26 | H57 | 1.086507 |
| C26 | H56 | 1.091902 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90009377 | Eh |
| Nuclear Repulsion | 2801.79246022 | Eh |
| Electronic Energy | -4316.69255399 | Eh |
| One Electron Energy | -7641.62933575 | Eh |
| Two Electron Energy | 3324.93678176 | Eh |
| Potential Energy | -3024.03996047 | Eh |
| Kinetic Energy | 1509.13986670 | Eh |
| Virial Ratio | 2.00381689 | |
| Dispersion correction | -0.033225868 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.46484 | 18.30910 | -0.15573 |
| y | -8.79494 | 7.86197 | -0.93297 |
| z | -23.33499 | 22.41801 | -0.91698 |
| μ [Debye] | 3.34855 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90009377 | Eh |
| Final Single Point Energy | -1514.93331964 | |
| Nuclear Repulsion | 2801.79246022 | Eh |
| Dispersion correction | -0.033225868 | Eh |
Report data
This HTML file
