GENERAL INFO
| Title: | Carbosulfan_CONF108_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386828 |
| 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 | 1.653710 |
| S1 | N6 | 1.722036 |
| O2 | C10 | 1.342825 |
| O2 | C7 | 1.450330 |
| O3 | C14 | 1.369450 |
| O3 | C23 | 1.352678 |
| O4 | C23 | 1.199430 |
| N5 | C18 | 1.461426 |
| N5 | C17 | 1.452832 |
| N6 | C23 | 1.365138 |
| N6 | C26 | 1.453604 |
| C7 | C8 | 1.548253 |
| C7 | C11 | 1.514855 |
| C7 | C12 | 1.521395 |
| C8 | H27 | 1.094761 |
| C8 | H28 | 1.091325 |
| C8 | C9 | 1.499752 |
| C9 | C10 | 1.384221 |
| C9 | C13 | 1.381372 |
| C10 | C14 | 1.384027 |
| C11 | H31 | 1.090493 |
| C11 | H30 | 1.090356 |
| C11 | H29 | 1.090784 |
| C12 | H34 | 1.090726 |
| C12 | H32 | 1.090928 |
| C12 | H33 | 1.089921 |
| C13 | H35 | 1.082370 |
| C13 | C15 | 1.391182 |
| C14 | C16 | 1.385328 |
| C15 | C16 | 1.389079 |
| C15 | H36 | 1.081212 |
| C16 | H37 | 1.082092 |
| C17 | H38 | 1.096706 |
| C17 | H39 | 1.092234 |
| C17 | C19 | 1.527040 |
| C18 | C20 | 1.519806 |
| C18 | H41 | 1.095159 |
| C18 | H40 | 1.094613 |
| C19 | H43 | 1.093183 |
| C19 | H42 | 1.094199 |
| C19 | C21 | 1.522993 |
| C20 | H45 | 1.090317 |
| C20 | H44 | 1.094370 |
| C20 | C22 | 1.526117 |
| C21 | C24 | 1.521569 |
| C21 | H46 | 1.094381 |
| C21 | H47 | 1.094393 |
| C22 | H49 | 1.094341 |
| C22 | H48 | 1.092609 |
| C22 | C25 | 1.523098 |
| C24 | H50 | 1.091405 |
| C24 | H51 | 1.090027 |
| C24 | H52 | 1.091432 |
| C25 | H54 | 1.091683 |
| C25 | H55 | 1.090871 |
| C25 | H53 | 1.090237 |
| C26 | H57 | 1.088738 |
| C26 | H56 | 1.086095 |
| C26 | H58 | 1.091695 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.89993935 | Eh |
| Nuclear Repulsion | 2852.60534545 | Eh |
| Electronic Energy | -4367.50528480 | Eh |
| One Electron Energy | -7743.16527592 | Eh |
| Two Electron Energy | 3375.65999112 | Eh |
| Potential Energy | -3024.04162299 | Eh |
| Kinetic Energy | 1509.14168364 | Eh |
| Virial Ratio | 2.00381558 | |
| Dispersion correction | -0.035475498 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.45224 | 12.39336 | -0.05888 |
| y | -14.31744 | 13.54720 | -0.77025 |
| z | -24.67278 | 23.62554 | -1.04723 |
| μ [Debye] | 3.30770 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.89993935 | Eh |
| Final Single Point Energy | -1514.93541485 | |
| Nuclear Repulsion | 2852.60534545 | Eh |
| Dispersion correction | -0.035475498 | Eh |
Report data
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