GENERAL INFO
| Title: | Carbosulfan_CONF628_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386693 |
| 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 | 1.718348 |
| S1 | N5 | 1.658410 |
| O2 | C7 | 1.449732 |
| O2 | C10 | 1.341984 |
| O3 | C14 | 1.371311 |
| O3 | C23 | 1.351338 |
| O4 | C23 | 1.199562 |
| N5 | C18 | 1.460913 |
| N5 | C17 | 1.455726 |
| N6 | C26 | 1.455130 |
| N6 | C23 | 1.367695 |
| C7 | C8 | 1.548016 |
| C7 | C11 | 1.514549 |
| C7 | C12 | 1.521853 |
| C8 | H27 | 1.094654 |
| C8 | C9 | 1.500055 |
| C8 | H28 | 1.091246 |
| C9 | C10 | 1.384377 |
| C9 | C13 | 1.381073 |
| C10 | C14 | 1.382959 |
| C11 | H30 | 1.090351 |
| C11 | H31 | 1.090460 |
| C11 | H29 | 1.090384 |
| C12 | H33 | 1.090935 |
| C12 | H32 | 1.090762 |
| C12 | H34 | 1.089862 |
| C13 | H35 | 1.082368 |
| C13 | C15 | 1.391299 |
| C14 | C16 | 1.385075 |
| C15 | C16 | 1.389160 |
| C15 | H36 | 1.081150 |
| C16 | H37 | 1.082059 |
| C17 | H38 | 1.099162 |
| C17 | H39 | 1.092927 |
| C17 | C19 | 1.519560 |
| C18 | C20 | 1.524147 |
| C18 | H40 | 1.095955 |
| C18 | H41 | 1.089134 |
| C19 | H42 | 1.094623 |
| C19 | H43 | 1.093151 |
| C19 | C21 | 1.522457 |
| C20 | C22 | 1.522304 |
| C20 | H45 | 1.095439 |
| C20 | H44 | 1.095029 |
| C21 | H47 | 1.091832 |
| C21 | C24 | 1.521352 |
| C21 | H46 | 1.094908 |
| C22 | H49 | 1.094342 |
| C22 | C25 | 1.521401 |
| C22 | H48 | 1.091896 |
| C24 | H51 | 1.091394 |
| C24 | H50 | 1.091190 |
| C24 | H52 | 1.090041 |
| C25 | H54 | 1.091460 |
| C25 | H55 | 1.090235 |
| C25 | H53 | 1.091661 |
| C26 | H56 | 1.088446 |
| C26 | H58 | 1.086270 |
| C26 | H57 | 1.091473 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90139071 | Eh |
| Nuclear Repulsion | 2754.10056135 | Eh |
| Electronic Energy | -4269.00195206 | Eh |
| One Electron Energy | -7546.23970160 | Eh |
| Two Electron Energy | 3277.23774954 | Eh |
| Potential Energy | -3024.05062251 | Eh |
| Kinetic Energy | 1509.14923180 | Eh |
| Virial Ratio | 2.00381152 | |
| Dispersion correction | -0.032104483 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.01347 | 23.12305 | 0.10958 |
| y | -1.32441 | 0.61163 | -0.71277 |
| z | -29.05614 | 28.05785 | -0.99829 |
| μ [Debye] | 3.13027 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90139071 | Eh |
| Final Single Point Energy | -1514.93349519 | |
| Nuclear Repulsion | 2754.10056135 | Eh |
| Dispersion correction | -0.032104483 | Eh |
Report data
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