GENERAL INFO
| Title: | Carbosulfan_CONF521_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386708 |
| 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 | 1.650952 |
| S1 | N6 | 1.718726 |
| O2 | C7 | 1.450249 |
| O2 | C10 | 1.343132 |
| O3 | C23 | 1.352862 |
| O3 | C14 | 1.370379 |
| O4 | C23 | 1.199547 |
| N5 | C18 | 1.459055 |
| N5 | C17 | 1.453594 |
| N6 | C26 | 1.454245 |
| N6 | C23 | 1.365589 |
| C7 | C8 | 1.547864 |
| C7 | C11 | 1.514500 |
| C7 | C12 | 1.521806 |
| C8 | H28 | 1.091312 |
| C8 | H27 | 1.094927 |
| C8 | C9 | 1.499589 |
| C9 | C13 | 1.381378 |
| C9 | C10 | 1.383911 |
| C10 | C14 | 1.383157 |
| C11 | H31 | 1.090821 |
| C11 | H30 | 1.090466 |
| C11 | H29 | 1.090369 |
| C12 | H34 | 1.090762 |
| C12 | H33 | 1.089956 |
| C12 | H32 | 1.090913 |
| C13 | C15 | 1.391222 |
| C13 | H35 | 1.082395 |
| C14 | C16 | 1.385018 |
| C15 | C16 | 1.389207 |
| C15 | H36 | 1.081244 |
| C16 | H37 | 1.082102 |
| C17 | H39 | 1.090660 |
| C17 | H38 | 1.096422 |
| C17 | C19 | 1.527644 |
| C18 | C20 | 1.523514 |
| C18 | H41 | 1.090095 |
| C18 | H40 | 1.095069 |
| C19 | C21 | 1.526598 |
| C19 | H42 | 1.093544 |
| C19 | H43 | 1.094000 |
| C20 | H45 | 1.095596 |
| C20 | C22 | 1.522410 |
| C20 | H44 | 1.094624 |
| C21 | H46 | 1.092735 |
| C21 | C24 | 1.523489 |
| C21 | H47 | 1.094750 |
| C22 | H49 | 1.094096 |
| C22 | C25 | 1.521545 |
| C22 | H48 | 1.092537 |
| C24 | H52 | 1.090520 |
| C24 | H51 | 1.090060 |
| C24 | H50 | 1.091485 |
| C25 | H54 | 1.090114 |
| C25 | H55 | 1.091584 |
| C25 | H53 | 1.091408 |
| C26 | H56 | 1.085785 |
| C26 | H57 | 1.088325 |
| C26 | H58 | 1.091354 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90013268 | Eh |
| Nuclear Repulsion | 2795.76588628 | Eh |
| Electronic Energy | -4310.66601896 | Eh |
| One Electron Energy | -7629.47641789 | Eh |
| Two Electron Energy | 3318.81039892 | Eh |
| Potential Energy | -3024.04271448 | Eh |
| Kinetic Energy | 1509.14258180 | Eh |
| Virial Ratio | 2.00381511 | |
| Dispersion correction | -0.033834921 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.40314 | 20.36543 | -0.03771 |
| y | -7.09492 | 6.37412 | -0.72080 |
| z | -28.77210 | 27.63574 | -1.13636 |
| μ [Debye] | 3.42179 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90013268 | Eh |
| Final Single Point Energy | -1514.9339676 | |
| Nuclear Repulsion | 2795.76588628 | Eh |
| Dispersion correction | -0.033834921 | Eh |
Report data
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