GENERAL INFO
| Title: | Carbosulfan_CONF659_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386689 |
| 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 | 1.723033 |
| S1 | N5 | 1.648296 |
| O2 | C10 | 1.342653 |
| O2 | C7 | 1.449564 |
| O3 | C23 | 1.352656 |
| O3 | C14 | 1.370158 |
| O4 | C23 | 1.199812 |
| N5 | C17 | 1.451658 |
| N5 | C18 | 1.459071 |
| N6 | C26 | 1.454310 |
| N6 | C23 | 1.364737 |
| C7 | C8 | 1.548562 |
| C7 | C11 | 1.514856 |
| C7 | C12 | 1.521555 |
| C8 | H28 | 1.091368 |
| C8 | H27 | 1.094734 |
| C8 | C9 | 1.499709 |
| C9 | C10 | 1.383896 |
| C9 | C13 | 1.381420 |
| C10 | C14 | 1.382890 |
| C11 | H30 | 1.090499 |
| C11 | H29 | 1.090391 |
| C11 | H31 | 1.091138 |
| C12 | H33 | 1.090061 |
| C12 | H34 | 1.090899 |
| C12 | H32 | 1.090886 |
| C13 | H35 | 1.082412 |
| C13 | C15 | 1.391212 |
| C14 | C16 | 1.384927 |
| C15 | H36 | 1.081233 |
| C15 | C16 | 1.389252 |
| C16 | H37 | 1.082104 |
| C17 | H38 | 1.093612 |
| C17 | H39 | 1.092687 |
| C17 | C19 | 1.528387 |
| C18 | C20 | 1.524345 |
| C18 | H40 | 1.095017 |
| C18 | H41 | 1.088585 |
| C19 | H42 | 1.094316 |
| C19 | H43 | 1.090812 |
| C19 | C21 | 1.526837 |
| C20 | C22 | 1.522296 |
| C20 | H45 | 1.095313 |
| C20 | H44 | 1.094931 |
| C21 | C24 | 1.523488 |
| C21 | H46 | 1.094736 |
| C21 | H47 | 1.092594 |
| C22 | C25 | 1.521716 |
| C22 | H48 | 1.092407 |
| C22 | H49 | 1.094367 |
| C24 | H52 | 1.091773 |
| C24 | H50 | 1.090559 |
| C24 | H51 | 1.090041 |
| C25 | H54 | 1.090108 |
| C25 | H55 | 1.091460 |
| C25 | H53 | 1.091365 |
| C26 | H57 | 1.090677 |
| C26 | H56 | 1.089626 |
| C26 | H58 | 1.086239 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.89919716 | Eh |
| Nuclear Repulsion | 2796.05086483 | Eh |
| Electronic Energy | -4310.95006200 | Eh |
| One Electron Energy | -7630.06183153 | Eh |
| Two Electron Energy | 3319.11176953 | Eh |
| Potential Energy | -3024.03932791 | Eh |
| Kinetic Energy | 1509.14013075 | Eh |
| Virial Ratio | 2.00381612 | |
| Dispersion correction | -0.033472080 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.76227 | 19.63202 | -0.13025 |
| y | -8.14626 | 7.34706 | -0.79920 |
| z | -29.26304 | 28.23619 | -1.02685 |
| μ [Debye] | 3.32393 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.89919716 | Eh |
| Final Single Point Energy | -1514.93266924 | |
| Nuclear Repulsion | 2796.05086483 | Eh |
| Dispersion correction | -0.033472080 | Eh |
Report data
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