GENERAL INFO
| Title: | Carbosulfan_CONF61_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386698 |
| 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 | 1.646063 |
| S1 | N6 | 1.718819 |
| O2 | C10 | 1.341824 |
| O2 | C7 | 1.449652 |
| O3 | C23 | 1.353324 |
| O3 | C14 | 1.370780 |
| O4 | C23 | 1.199497 |
| N5 | C17 | 1.453102 |
| N5 | C18 | 1.458069 |
| N6 | C23 | 1.366387 |
| N6 | C26 | 1.454047 |
| C7 | C8 | 1.549080 |
| C7 | C11 | 1.514554 |
| C7 | C12 | 1.521639 |
| C8 | H28 | 1.091328 |
| C8 | H27 | 1.094640 |
| C8 | C9 | 1.499949 |
| C9 | C10 | 1.383608 |
| C9 | C13 | 1.381464 |
| C10 | C14 | 1.382373 |
| C11 | H30 | 1.090378 |
| C11 | H29 | 1.090373 |
| C11 | H31 | 1.090856 |
| C12 | H33 | 1.090894 |
| C12 | H34 | 1.090936 |
| C12 | H32 | 1.090465 |
| C13 | H35 | 1.082400 |
| C13 | C15 | 1.391449 |
| C14 | C16 | 1.384671 |
| C15 | H36 | 1.081183 |
| C15 | C16 | 1.389405 |
| C16 | H37 | 1.082084 |
| C17 | H39 | 1.093167 |
| C17 | H38 | 1.093876 |
| C17 | C19 | 1.524298 |
| C18 | C20 | 1.525651 |
| C18 | H40 | 1.093965 |
| C18 | H41 | 1.087109 |
| C19 | C21 | 1.522085 |
| C19 | H43 | 1.095433 |
| C19 | H42 | 1.092735 |
| C20 | C22 | 1.525161 |
| C20 | H45 | 1.094660 |
| C20 | H44 | 1.095196 |
| C21 | H46 | 1.092410 |
| C21 | H47 | 1.095338 |
| C21 | C24 | 1.521896 |
| C22 | H48 | 1.093138 |
| C22 | H49 | 1.093531 |
| C22 | C25 | 1.523126 |
| C24 | H50 | 1.091547 |
| C24 | H51 | 1.090950 |
| C24 | H52 | 1.091221 |
| C25 | H55 | 1.090226 |
| C25 | H53 | 1.090179 |
| C25 | H54 | 1.091755 |
| C26 | H58 | 1.086333 |
| C26 | H56 | 1.089255 |
| C26 | H57 | 1.091132 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.89908125 | Eh |
| Nuclear Repulsion | 2853.87297727 | Eh |
| Electronic Energy | -4368.77205852 | Eh |
| One Electron Energy | -7745.82952491 | Eh |
| Two Electron Energy | 3377.05746639 | Eh |
| Potential Energy | -3024.04385581 | Eh |
| Kinetic Energy | 1509.14477456 | Eh |
| Virial Ratio | 2.00381296 | |
| Dispersion correction | -0.036179046 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.65467 | 15.48041 | -0.17426 |
| y | -9.07943 | 8.40331 | -0.67612 |
| z | -20.12318 | 19.05871 | -1.06447 |
| μ [Debye] | 3.23578 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.89908125 | Eh |
| Final Single Point Energy | -1514.93526029 | |
| Nuclear Repulsion | 2853.87297727 | Eh |
| Dispersion correction | -0.036179046 | Eh |
Report data
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