GENERAL INFO
| Title: | Carbosulfan_CONF165_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386791 |
| 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 | 1.652539 |
| S1 | N6 | 1.720205 |
| O2 | C10 | 1.342371 |
| O2 | C7 | 1.450244 |
| O3 | C14 | 1.370803 |
| O3 | C23 | 1.352028 |
| O4 | C23 | 1.199773 |
| N5 | C17 | 1.452969 |
| N5 | C18 | 1.461220 |
| N6 | C23 | 1.366573 |
| N6 | C26 | 1.454739 |
| C7 | C8 | 1.548533 |
| C7 | C11 | 1.514636 |
| C7 | C12 | 1.521202 |
| C8 | H28 | 1.091351 |
| C8 | H27 | 1.094731 |
| C8 | C9 | 1.499916 |
| C9 | C10 | 1.383763 |
| C9 | C13 | 1.381441 |
| C10 | C14 | 1.382530 |
| C11 | H31 | 1.090342 |
| C11 | H29 | 1.090385 |
| C11 | H30 | 1.090823 |
| C12 | H34 | 1.090818 |
| C12 | H32 | 1.090945 |
| C12 | H33 | 1.089964 |
| C13 | H35 | 1.082400 |
| C13 | C15 | 1.391332 |
| C14 | C16 | 1.384925 |
| C15 | C16 | 1.389302 |
| C15 | H36 | 1.081251 |
| C16 | H37 | 1.082041 |
| C17 | H38 | 1.095219 |
| C17 | H39 | 1.092720 |
| C17 | C19 | 1.528089 |
| C18 | H40 | 1.095534 |
| C18 | H41 | 1.093677 |
| C18 | C20 | 1.519277 |
| C19 | C21 | 1.526162 |
| C19 | H43 | 1.092272 |
| C19 | H42 | 1.094802 |
| C20 | H45 | 1.094651 |
| C20 | H44 | 1.091774 |
| C20 | C22 | 1.522447 |
| C21 | H46 | 1.094494 |
| C21 | H47 | 1.092732 |
| C21 | C24 | 1.523640 |
| C22 | H49 | 1.092114 |
| C22 | H48 | 1.094866 |
| C22 | C25 | 1.521537 |
| C24 | H52 | 1.091652 |
| C24 | H50 | 1.090318 |
| C24 | H51 | 1.090053 |
| C25 | H54 | 1.090212 |
| C25 | H53 | 1.091126 |
| C25 | H55 | 1.091398 |
| C26 | H58 | 1.089037 |
| C26 | H57 | 1.086358 |
| C26 | H56 | 1.091385 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90038600 | Eh |
| Nuclear Repulsion | 2798.09995685 | Eh |
| Electronic Energy | -4313.00034286 | Eh |
| One Electron Energy | -7634.24732848 | Eh |
| Two Electron Energy | 3321.24698563 | Eh |
| Potential Energy | -3024.04374178 | Eh |
| Kinetic Energy | 1509.14335578 | Eh |
| Virial Ratio | 2.00381477 | |
| Dispersion correction | -0.033051458 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.74940 | 18.58499 | -0.16441 |
| y | -8.73431 | 7.79734 | -0.93697 |
| z | -23.34536 | 22.42889 | -0.91647 |
| μ [Debye] | 3.35754 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.900386 | Eh |
| Final Single Point Energy | -1514.93343746 | |
| Nuclear Repulsion | 2798.09995685 | Eh |
| Dispersion correction | -0.033051458 | Eh |
Report data
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