GENERAL INFO
| Title: | Carbosulfan_CONF1046_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386361 |
| 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 | 1.729843 |
| S1 | N5 | 1.656851 |
| O2 | C10 | 1.341292 |
| O2 | C7 | 1.465207 |
| O3 | C14 | 1.377592 |
| O3 | C23 | 1.346632 |
| O4 | C23 | 1.211463 |
| N5 | C17 | 1.463395 |
| N5 | C18 | 1.463198 |
| N6 | C26 | 1.458603 |
| N6 | C23 | 1.354129 |
| C7 | C12 | 1.517374 |
| C7 | C11 | 1.513017 |
| C7 | C8 | 1.546874 |
| C8 | C9 | 1.497939 |
| C8 | H27 | 1.093348 |
| C8 | H28 | 1.090720 |
| C9 | C10 | 1.384779 |
| C9 | C13 | 1.382349 |
| C10 | C14 | 1.384708 |
| C11 | H30 | 1.091381 |
| C11 | H29 | 1.090263 |
| C11 | H31 | 1.091447 |
| C12 | H34 | 1.090891 |
| C12 | H33 | 1.090284 |
| C12 | H32 | 1.091736 |
| C13 | H35 | 1.082369 |
| C13 | C15 | 1.393121 |
| C14 | C16 | 1.385962 |
| C15 | C16 | 1.389938 |
| C15 | H36 | 1.081373 |
| C16 | H37 | 1.082546 |
| C17 | C19 | 1.520362 |
| C17 | H38 | 1.093632 |
| C17 | H39 | 1.088863 |
| C18 | H41 | 1.090350 |
| C18 | H40 | 1.093721 |
| C18 | C20 | 1.525718 |
| C19 | H42 | 1.092782 |
| C19 | H43 | 1.093934 |
| C19 | C21 | 1.527350 |
| C20 | H45 | 1.093991 |
| C20 | C22 | 1.526352 |
| C20 | H44 | 1.093600 |
| C21 | H46 | 1.092420 |
| C21 | H47 | 1.094843 |
| C21 | C24 | 1.522996 |
| C22 | C25 | 1.522568 |
| C22 | H49 | 1.092649 |
| C22 | H48 | 1.094426 |
| C24 | H52 | 1.091441 |
| C24 | H50 | 1.092084 |
| C24 | H51 | 1.090601 |
| C25 | H53 | 1.091912 |
| C25 | H54 | 1.090755 |
| C25 | H55 | 1.090768 |
| C26 | H56 | 1.089288 |
| C26 | H58 | 1.084683 |
| C26 | H57 | 1.088886 |
Solvation input
| CPCM Dielectric | -0.03259674Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90963612 | Eh |
| Nuclear Repulsion | 2850.13015325 | Eh |
| Electronic Energy | -4365.03978937 | Eh |
| One Electron Energy | -7739.23780315 | Eh |
| Two Electron Energy | 3374.19801378 | Eh |
| Potential Energy | -3024.01372180 | Eh |
| Kinetic Energy | 1509.10408568 | Eh |
| Virial Ratio | 2.00384702 | |
| Dispersion correction | -0.036120104 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.40440 | 22.53180 | -0.87260 |
| y | -18.81350 | 17.01082 | -1.80268 |
| z | -13.36556 | 11.98039 | -1.38516 |
| μ [Debye] | 6.18956 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90963612 | Eh |
| Final Single Point Energy | -1514.94575622 | |
| CPCM Dielectric | -0.03259674 | Eh |
| Nuclear Repulsion | 2850.13015325 | Eh |
| Dispersion correction | -0.036120104 | Eh |
Report data
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