GENERAL INFO
| Title: | Carbosulfan_CONF45_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386727 |
| 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 | 1.661197 |
| S1 | N6 | 1.713636 |
| O2 | C10 | 1.342188 |
| O2 | C7 | 1.450936 |
| O3 | C14 | 1.370039 |
| O3 | C23 | 1.350898 |
| O4 | C23 | 1.199291 |
| N5 | C18 | 1.459106 |
| N5 | C17 | 1.457466 |
| N6 | C23 | 1.369102 |
| N6 | C26 | 1.454410 |
| C7 | C8 | 1.547702 |
| C7 | C11 | 1.514414 |
| C7 | C12 | 1.521178 |
| C8 | H28 | 1.091310 |
| C8 | H27 | 1.094772 |
| C8 | C9 | 1.499412 |
| C9 | C10 | 1.384454 |
| C9 | C13 | 1.381195 |
| C10 | C14 | 1.382816 |
| C11 | H30 | 1.090544 |
| C11 | H31 | 1.090360 |
| C11 | H29 | 1.090420 |
| C12 | H34 | 1.090822 |
| C12 | H33 | 1.089825 |
| C12 | H32 | 1.090899 |
| C13 | C15 | 1.391164 |
| C13 | H35 | 1.082395 |
| C14 | C16 | 1.385632 |
| C15 | C16 | 1.388730 |
| C15 | H36 | 1.081201 |
| C16 | H37 | 1.082152 |
| C17 | C19 | 1.526040 |
| C17 | H39 | 1.098613 |
| C17 | H38 | 1.090302 |
| C18 | C20 | 1.518804 |
| C18 | H41 | 1.097605 |
| C18 | H40 | 1.093054 |
| C19 | C21 | 1.525069 |
| C19 | H42 | 1.093536 |
| C19 | H43 | 1.094815 |
| C20 | C22 | 1.524265 |
| C20 | H44 | 1.094349 |
| C20 | H45 | 1.091460 |
| C21 | H46 | 1.092789 |
| C21 | H47 | 1.092189 |
| C21 | C24 | 1.522759 |
| C22 | C25 | 1.520977 |
| C22 | H48 | 1.093423 |
| C22 | H49 | 1.094742 |
| C24 | H52 | 1.090055 |
| C24 | H50 | 1.090727 |
| C24 | H51 | 1.092049 |
| C25 | H53 | 1.090820 |
| C25 | H54 | 1.091199 |
| C25 | H55 | 1.090233 |
| C26 | H56 | 1.088243 |
| C26 | H58 | 1.086643 |
| C26 | H57 | 1.091291 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90214014 | Eh |
| Nuclear Repulsion | 2795.11707782 | Eh |
| Electronic Energy | -4310.01921796 | Eh |
| One Electron Energy | -7628.33764575 | Eh |
| Two Electron Energy | 3318.31842779 | Eh |
| Potential Energy | -3024.05554148 | Eh |
| Kinetic Energy | 1509.15340134 | Eh |
| Virial Ratio | 2.00380925 | |
| Dispersion correction | -0.033751674 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.60392 | 15.61532 | 0.01139 |
| y | -4.08407 | 3.34535 | -0.73873 |
| z | -24.73824 | 23.82856 | -0.90968 |
| μ [Debye] | 2.97874 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90214014 | Eh |
| Final Single Point Energy | -1514.93589181 | |
| Nuclear Repulsion | 2795.11707782 | Eh |
| Dispersion correction | -0.033751674 | Eh |
Report data
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