GENERAL INFO
| Title: | Carbosulfan_CONF458_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386723 |
| 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 | 1.715218 |
| S1 | N5 | 1.657634 |
| O2 | C7 | 1.450005 |
| O2 | C10 | 1.342113 |
| O3 | C14 | 1.371329 |
| O3 | C23 | 1.351508 |
| O4 | C23 | 1.199566 |
| N5 | C18 | 1.460901 |
| N5 | C17 | 1.456059 |
| N6 | C23 | 1.367804 |
| N6 | C26 | 1.454891 |
| C7 | C8 | 1.547855 |
| C7 | C11 | 1.514543 |
| C7 | C12 | 1.521156 |
| C8 | H27 | 1.094764 |
| C8 | C9 | 1.500118 |
| C8 | H28 | 1.091316 |
| C9 | C13 | 1.381303 |
| C9 | C10 | 1.383839 |
| C10 | C14 | 1.382333 |
| C11 | H29 | 1.090353 |
| C11 | H30 | 1.090399 |
| C11 | H31 | 1.090526 |
| C12 | H34 | 1.090835 |
| C12 | H33 | 1.089910 |
| C12 | H32 | 1.090941 |
| C13 | H35 | 1.082391 |
| C13 | C15 | 1.391344 |
| C14 | C16 | 1.384842 |
| C15 | C16 | 1.389335 |
| C15 | H36 | 1.081210 |
| C16 | H37 | 1.082061 |
| C17 | H39 | 1.099264 |
| C17 | C19 | 1.524057 |
| C17 | H38 | 1.091111 |
| C18 | C20 | 1.519566 |
| C18 | H41 | 1.095200 |
| C18 | H40 | 1.093389 |
| C19 | H42 | 1.093514 |
| C19 | C21 | 1.524029 |
| C19 | H43 | 1.094248 |
| C20 | C22 | 1.523178 |
| C20 | H44 | 1.092035 |
| C20 | H45 | 1.094468 |
| C21 | H47 | 1.094207 |
| C21 | C24 | 1.521786 |
| C21 | H46 | 1.094327 |
| C22 | C25 | 1.522237 |
| C22 | H48 | 1.095096 |
| C22 | H49 | 1.092186 |
| C24 | H52 | 1.091106 |
| C24 | H51 | 1.090040 |
| C24 | H50 | 1.090929 |
| C25 | H54 | 1.091310 |
| C25 | H55 | 1.091156 |
| C25 | H53 | 1.090220 |
| C26 | H56 | 1.091244 |
| C26 | H58 | 1.088507 |
| C26 | H57 | 1.086558 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90245360 | Eh |
| Nuclear Repulsion | 2740.82675575 | Eh |
| Electronic Energy | -4255.72920935 | Eh |
| One Electron Energy | -7519.76137301 | Eh |
| Two Electron Energy | 3264.03216367 | Eh |
| Potential Energy | -3024.05194692 | Eh |
| Kinetic Energy | 1509.14949332 | Eh |
| Virial Ratio | 2.00381205 | |
| Dispersion correction | -0.031172806 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.67210 | 23.45833 | -0.21376 |
| y | -7.41367 | 6.48902 | -0.92466 |
| z | -27.27889 | 26.43658 | -0.84231 |
| μ [Debye] | 3.22535 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.9024536 | Eh |
| Final Single Point Energy | -1514.9336264 | |
| Nuclear Repulsion | 2740.82675575 | Eh |
| Dispersion correction | -0.031172806 | Eh |
Report data
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