GENERAL INFO
| Title: | Carbosulfan_CONF5_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386712 |
| 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 | 1.654654 |
| S1 | N6 | 1.722052 |
| O2 | C10 | 1.342776 |
| O2 | C7 | 1.450303 |
| O3 | C23 | 1.353051 |
| O3 | C14 | 1.369789 |
| O4 | C23 | 1.199674 |
| N5 | C18 | 1.453564 |
| N5 | C17 | 1.460655 |
| N6 | C23 | 1.365420 |
| N6 | C26 | 1.453944 |
| C7 | C12 | 1.514194 |
| C7 | C8 | 1.547288 |
| C7 | C11 | 1.522253 |
| C8 | H27 | 1.091229 |
| C8 | C9 | 1.500354 |
| C8 | H28 | 1.094903 |
| C9 | C10 | 1.384139 |
| C9 | C13 | 1.381266 |
| C10 | C14 | 1.383401 |
| C11 | H30 | 1.089997 |
| C11 | H29 | 1.090752 |
| C11 | H31 | 1.090940 |
| C12 | H34 | 1.090767 |
| C12 | H32 | 1.090410 |
| C12 | H33 | 1.090295 |
| C13 | C15 | 1.391265 |
| C13 | H35 | 1.082342 |
| C14 | C16 | 1.385195 |
| C15 | C16 | 1.389301 |
| C15 | H36 | 1.081209 |
| C16 | H37 | 1.082128 |
| C17 | C19 | 1.518496 |
| C17 | H39 | 1.095756 |
| C17 | H38 | 1.094125 |
| C18 | C20 | 1.527808 |
| C18 | H41 | 1.096662 |
| C18 | H40 | 1.092330 |
| C19 | H42 | 1.090849 |
| C19 | C21 | 1.524169 |
| C19 | H43 | 1.094131 |
| C20 | H44 | 1.093107 |
| C20 | C22 | 1.523304 |
| C20 | H45 | 1.094069 |
| C21 | H47 | 1.094531 |
| C21 | H46 | 1.094357 |
| C21 | C24 | 1.521299 |
| C22 | H49 | 1.094360 |
| C22 | H48 | 1.094436 |
| C22 | C25 | 1.521843 |
| C24 | H51 | 1.091028 |
| C24 | H50 | 1.091192 |
| C24 | H52 | 1.090068 |
| C25 | H53 | 1.091463 |
| C25 | H54 | 1.090013 |
| C25 | H55 | 1.091453 |
| C26 | H56 | 1.086262 |
| C26 | H57 | 1.092115 |
| C26 | H58 | 1.088278 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90096078 | Eh |
| Nuclear Repulsion | 2853.63664390 | Eh |
| Electronic Energy | -4368.53760468 | Eh |
| One Electron Energy | -7745.21868215 | Eh |
| Two Electron Energy | 3376.68107747 | Eh |
| Potential Energy | -3024.04512979 | Eh |
| Kinetic Energy | 1509.14416900 | Eh |
| Virial Ratio | 2.00381461 | |
| Dispersion correction | -0.035680173 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.02861 | 0.35571 | 0.32710 |
| y | -0.24026 | -0.11821 | -0.35847 |
| z | -27.65252 | 26.40321 | -1.24931 |
| μ [Debye] | 3.40664 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90096078 | Eh |
| Final Single Point Energy | -1514.93664096 | |
| Nuclear Repulsion | 2853.6366439 | Eh |
| Dispersion correction | -0.035680173 | Eh |
Report data
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