GENERAL INFO
| Title: | Carbosulfan_CONF2012_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386287 |
| 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 | 1.727669 |
| S1 | N5 | 1.650779 |
| O2 | C10 | 1.343138 |
| O2 | C7 | 1.466106 |
| O3 | C14 | 1.379901 |
| O3 | C23 | 1.346694 |
| O4 | C23 | 1.211436 |
| N5 | C18 | 1.461623 |
| N5 | C17 | 1.461213 |
| N6 | C26 | 1.456696 |
| N6 | C23 | 1.356044 |
| C7 | C11 | 1.512957 |
| C7 | C12 | 1.518527 |
| C7 | C8 | 1.545608 |
| C8 | C9 | 1.497773 |
| C8 | H28 | 1.090809 |
| C8 | H27 | 1.093464 |
| C9 | C10 | 1.385360 |
| C9 | C13 | 1.381953 |
| C10 | C14 | 1.382900 |
| C11 | H30 | 1.090581 |
| C11 | H29 | 1.090098 |
| C11 | H31 | 1.090900 |
| C12 | H34 | 1.090734 |
| C12 | H32 | 1.091639 |
| C12 | H33 | 1.090219 |
| C13 | H35 | 1.082441 |
| C13 | C15 | 1.393370 |
| C14 | C16 | 1.385857 |
| C15 | H36 | 1.081410 |
| C15 | C16 | 1.389785 |
| C16 | H37 | 1.082912 |
| C17 | C19 | 1.525088 |
| C17 | H38 | 1.092205 |
| C17 | H39 | 1.090849 |
| C18 | H41 | 1.090962 |
| C18 | H40 | 1.096248 |
| C18 | C20 | 1.521324 |
| C19 | H42 | 1.094308 |
| C19 | H43 | 1.092661 |
| C19 | C21 | 1.526896 |
| C20 | H44 | 1.093715 |
| C20 | C22 | 1.523960 |
| C20 | H45 | 1.093739 |
| C21 | C24 | 1.523159 |
| C21 | H46 | 1.094295 |
| C21 | H47 | 1.092377 |
| C22 | C25 | 1.521132 |
| C22 | H48 | 1.093835 |
| C22 | H49 | 1.093666 |
| C24 | H52 | 1.090612 |
| C24 | H51 | 1.090424 |
| C24 | H50 | 1.092005 |
| C25 | H55 | 1.090578 |
| C25 | H53 | 1.091447 |
| C25 | H54 | 1.091341 |
| C26 | H57 | 1.090152 |
| C26 | H58 | 1.088062 |
| C26 | H56 | 1.085477 |
Solvation input
| CPCM Dielectric | -0.03458473Eh |
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 | -1514.91231298 | Eh |
| Nuclear Repulsion | 2672.18650964 | Eh |
| Electronic Energy | -4187.09882261 | Eh |
| One Electron Energy | -7383.68746026 | Eh |
| Two Electron Energy | 3196.58863765 | Eh |
| Potential Energy | -3024.00825337 | Eh |
| Kinetic Energy | 1509.09594039 | Eh |
| Virial Ratio | 2.00385421 | |
| Dispersion correction | -0.030598166 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.53693 | 18.60925 | 0.07233 |
| y | 24.50175 | -23.99214 | 0.50962 |
| z | -2.35361 | 2.39996 | 0.04635 |
| μ [Debye] | 1.31362 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.91231298 | Eh |
| Final Single Point Energy | -1514.94291114 | |
| CPCM Dielectric | -0.03458473 | Eh |
| Nuclear Repulsion | 2672.18650964 | Eh |
| Dispersion correction | -0.030598166 | Eh |
Report data
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