GENERAL INFO
| Title: | Carbosulfan_CONF140_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386807 |
| 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 | 1.716315 |
| S1 | N5 | 1.661216 |
| O2 | C10 | 1.342060 |
| O2 | C7 | 1.449506 |
| O3 | C14 | 1.370379 |
| O3 | C23 | 1.351196 |
| O4 | C23 | 1.199529 |
| N5 | C18 | 1.460131 |
| N5 | C17 | 1.457533 |
| N6 | C23 | 1.368272 |
| N6 | C26 | 1.454221 |
| C7 | C8 | 1.547960 |
| C7 | C11 | 1.514783 |
| C7 | C12 | 1.521200 |
| C8 | H27 | 1.094829 |
| C8 | H28 | 1.091276 |
| C8 | C9 | 1.500313 |
| C9 | C10 | 1.383987 |
| C9 | C13 | 1.381293 |
| C10 | C14 | 1.382563 |
| C11 | H31 | 1.090534 |
| C11 | H30 | 1.090348 |
| C11 | H29 | 1.090496 |
| C12 | H34 | 1.090824 |
| C12 | H33 | 1.089885 |
| C12 | H32 | 1.090929 |
| C13 | H35 | 1.082360 |
| C13 | C15 | 1.391213 |
| C14 | C16 | 1.385126 |
| C15 | C16 | 1.389169 |
| C15 | H36 | 1.081168 |
| C16 | H37 | 1.082086 |
| C17 | H39 | 1.099725 |
| C17 | H38 | 1.091143 |
| C17 | C19 | 1.524148 |
| C18 | C20 | 1.519223 |
| C18 | H41 | 1.096214 |
| C18 | H40 | 1.093153 |
| C19 | H43 | 1.094206 |
| C19 | H42 | 1.093391 |
| C19 | C21 | 1.523937 |
| C20 | H45 | 1.091379 |
| C20 | H44 | 1.094076 |
| C20 | C22 | 1.523921 |
| C21 | H47 | 1.094248 |
| C21 | C24 | 1.521788 |
| C21 | H46 | 1.094286 |
| C22 | C25 | 1.521509 |
| C22 | H48 | 1.093468 |
| C22 | H49 | 1.094825 |
| C24 | H50 | 1.091189 |
| C24 | H52 | 1.090026 |
| C24 | H51 | 1.090953 |
| C25 | H55 | 1.090844 |
| C25 | H54 | 1.090260 |
| C25 | H53 | 1.091231 |
| C26 | H58 | 1.091416 |
| C26 | H57 | 1.088321 |
| C26 | H56 | 1.086674 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90250201 | Eh |
| Nuclear Repulsion | 2771.57745218 | Eh |
| Electronic Energy | -4286.47995420 | Eh |
| One Electron Energy | -7581.17689282 | Eh |
| Two Electron Energy | 3294.69693862 | Eh |
| Potential Energy | -3024.05250346 | Eh |
| Kinetic Energy | 1509.15000144 | Eh |
| Virial Ratio | 2.00381175 | |
| Dispersion correction | -0.032689108 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.23877 | 19.09052 | -0.14825 |
| y | -11.54340 | 10.67083 | -0.87257 |
| z | -27.34439 | 26.45574 | -0.88865 |
| μ [Debye] | 3.18796 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90250201 | Eh |
| Final Single Point Energy | -1514.93519112 | |
| Nuclear Repulsion | 2771.57745218 | Eh |
| Dispersion correction | -0.032689108 | Eh |
Report data
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