GENERAL INFO
| Title: | Carbosulfan_CONF119_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386820 |
| 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 | 1.645908 |
| S1 | N6 | 1.719321 |
| O2 | C10 | 1.341915 |
| O2 | C7 | 1.450360 |
| O3 | C23 | 1.352718 |
| O3 | C14 | 1.371165 |
| O4 | C23 | 1.199832 |
| N5 | C17 | 1.453321 |
| N5 | C18 | 1.457295 |
| N6 | C26 | 1.454318 |
| N6 | C23 | 1.366024 |
| C7 | C8 | 1.548787 |
| C7 | C11 | 1.514548 |
| C7 | C12 | 1.521621 |
| C8 | H28 | 1.091237 |
| C8 | H27 | 1.094726 |
| C8 | C9 | 1.499813 |
| C9 | C10 | 1.384202 |
| C9 | C13 | 1.381119 |
| C10 | C14 | 1.382333 |
| C11 | H31 | 1.090266 |
| C11 | H30 | 1.090326 |
| C11 | H29 | 1.090913 |
| C12 | H33 | 1.090904 |
| C12 | H34 | 1.091034 |
| C12 | H32 | 1.090367 |
| C13 | H35 | 1.082341 |
| C13 | C15 | 1.391377 |
| C14 | C16 | 1.384845 |
| C15 | C16 | 1.389164 |
| C15 | H36 | 1.081098 |
| C16 | H37 | 1.082076 |
| C17 | H39 | 1.093418 |
| C17 | H38 | 1.093638 |
| C17 | C19 | 1.524055 |
| C18 | C20 | 1.525135 |
| C18 | H40 | 1.094670 |
| C18 | H41 | 1.088257 |
| C19 | C21 | 1.521990 |
| C19 | H43 | 1.095341 |
| C19 | H42 | 1.092633 |
| C20 | C22 | 1.522541 |
| C20 | H45 | 1.095705 |
| C20 | H44 | 1.095042 |
| C21 | H47 | 1.095173 |
| C21 | H46 | 1.092200 |
| C21 | C24 | 1.521914 |
| C22 | C25 | 1.521539 |
| C22 | H48 | 1.092787 |
| C22 | H49 | 1.094081 |
| C24 | H50 | 1.090867 |
| C24 | H52 | 1.091559 |
| C24 | H51 | 1.091321 |
| C25 | H55 | 1.090212 |
| C25 | H54 | 1.091243 |
| C25 | H53 | 1.091646 |
| C26 | H58 | 1.089247 |
| C26 | H57 | 1.086286 |
| C26 | H56 | 1.090947 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.89960621 | Eh |
| Nuclear Repulsion | 2815.48243148 | Eh |
| Electronic Energy | -4330.38203769 | Eh |
| One Electron Energy | -7669.06002461 | Eh |
| Two Electron Energy | 3338.67798692 | Eh |
| Potential Energy | -3024.04425949 | Eh |
| Kinetic Energy | 1509.14465328 | Eh |
| Virial Ratio | 2.00381339 | |
| Dispersion correction | -0.034683023 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.22394 | 17.09801 | -0.12593 |
| y | -6.02500 | 5.42123 | -0.60376 |
| z | -23.32770 | 22.28440 | -1.04330 |
| μ [Debye] | 3.08057 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.89960621 | Eh |
| Final Single Point Energy | -1514.93428923 | |
| Nuclear Repulsion | 2815.48243148 | Eh |
| Dispersion correction | -0.034683023 | Eh |
Report data
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