GENERAL INFO
| Title: | Carbosulfan_CONF16_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386793 |
| 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 | 1.715979 |
| S1 | N5 | 1.647524 |
| O2 | C10 | 1.343679 |
| O2 | C7 | 1.449912 |
| O3 | C14 | 1.371220 |
| O3 | C23 | 1.349351 |
| O4 | C23 | 1.200010 |
| N5 | C17 | 1.452265 |
| N5 | C18 | 1.456224 |
| N6 | C26 | 1.451967 |
| N6 | C23 | 1.369604 |
| C7 | C8 | 1.548375 |
| C7 | C11 | 1.515269 |
| C7 | C12 | 1.521248 |
| C8 | H28 | 1.091629 |
| C8 | H27 | 1.094437 |
| C8 | C9 | 1.498939 |
| C9 | C13 | 1.379957 |
| C9 | C10 | 1.385638 |
| C10 | C14 | 1.382731 |
| C11 | H29 | 1.090134 |
| C11 | H30 | 1.090875 |
| C11 | H31 | 1.090417 |
| C12 | H33 | 1.091204 |
| C12 | H34 | 1.090891 |
| C12 | H32 | 1.090510 |
| C13 | H35 | 1.082407 |
| C13 | C15 | 1.391572 |
| C14 | C16 | 1.387297 |
| C15 | C16 | 1.387459 |
| C15 | H36 | 1.081131 |
| C16 | H37 | 1.081587 |
| C17 | H38 | 1.091026 |
| C17 | H39 | 1.097329 |
| C17 | C19 | 1.525230 |
| C18 | C20 | 1.526321 |
| C18 | H41 | 1.096996 |
| C18 | H40 | 1.088844 |
| C19 | H42 | 1.095035 |
| C19 | H43 | 1.094684 |
| C19 | C21 | 1.522514 |
| C20 | H44 | 1.095603 |
| C20 | C22 | 1.521458 |
| C20 | H45 | 1.095519 |
| C21 | H47 | 1.094283 |
| C21 | H46 | 1.092917 |
| C21 | C24 | 1.521942 |
| C22 | H49 | 1.093253 |
| C22 | C25 | 1.521601 |
| C22 | H48 | 1.091663 |
| C24 | H50 | 1.090029 |
| C24 | H51 | 1.091210 |
| C24 | H52 | 1.091313 |
| C25 | H54 | 1.089831 |
| C25 | H53 | 1.091439 |
| C25 | H55 | 1.091746 |
| C26 | H58 | 1.087694 |
| C26 | H57 | 1.087357 |
| C26 | H56 | 1.092170 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.89952663 | Eh |
| Nuclear Repulsion | 2777.91632433 | Eh |
| Electronic Energy | -4292.81585096 | Eh |
| One Electron Energy | -7593.74884806 | Eh |
| Two Electron Energy | 3300.93299710 | Eh |
| Potential Energy | -3024.03443514 | Eh |
| Kinetic Energy | 1509.13490851 | Eh |
| Virial Ratio | 2.00381982 | |
| Dispersion correction | -0.034789668 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.67872 | 26.47774 | -0.20098 |
| y | -24.68608 | 23.66358 | -1.02250 |
| z | -9.38166 | 8.68213 | -0.69953 |
| μ [Debye] | 3.19018 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.89952663 | Eh |
| Final Single Point Energy | -1514.9343163 | |
| Nuclear Repulsion | 2777.91632433 | Eh |
| Dispersion correction | -0.034789668 | Eh |
Report data
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