GENERAL INFO
| Title: | Carbosulfan_CONF421_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386483 |
| 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 | 1.728129 |
| S1 | N5 | 1.652965 |
| O2 | C7 | 1.463302 |
| O2 | C10 | 1.342109 |
| O3 | C14 | 1.374242 |
| O3 | C23 | 1.348677 |
| O4 | C23 | 1.208435 |
| N5 | C17 | 1.463453 |
| N5 | C18 | 1.460250 |
| N6 | C26 | 1.457428 |
| N6 | C23 | 1.354793 |
| C7 | C12 | 1.519226 |
| C7 | C11 | 1.512337 |
| C7 | C8 | 1.545751 |
| C8 | C9 | 1.499221 |
| C8 | H27 | 1.094383 |
| C8 | H28 | 1.090867 |
| C9 | C13 | 1.382352 |
| C9 | C10 | 1.384831 |
| C10 | C14 | 1.383801 |
| C11 | H29 | 1.091081 |
| C11 | H31 | 1.090625 |
| C11 | H30 | 1.091639 |
| C12 | H32 | 1.091155 |
| C12 | H34 | 1.090808 |
| C12 | H33 | 1.092045 |
| C13 | H35 | 1.082729 |
| C13 | C15 | 1.393291 |
| C14 | C16 | 1.385606 |
| C15 | H36 | 1.081733 |
| C15 | C16 | 1.390253 |
| C16 | H37 | 1.082850 |
| C17 | C19 | 1.521763 |
| C17 | H38 | 1.093035 |
| C17 | H39 | 1.091288 |
| C18 | H41 | 1.090871 |
| C18 | H40 | 1.094360 |
| C18 | C20 | 1.526638 |
| C19 | C21 | 1.527147 |
| C19 | H43 | 1.093656 |
| C19 | H42 | 1.094524 |
| C20 | C22 | 1.526144 |
| C20 | H44 | 1.093869 |
| C20 | H45 | 1.093814 |
| C21 | H47 | 1.092970 |
| C21 | H46 | 1.094439 |
| C21 | C24 | 1.523867 |
| C22 | H49 | 1.093247 |
| C22 | C25 | 1.522470 |
| C22 | H48 | 1.094875 |
| C24 | H51 | 1.091238 |
| C24 | H50 | 1.091243 |
| C24 | H52 | 1.092452 |
| C25 | H55 | 1.092111 |
| C25 | H53 | 1.091268 |
| C25 | H54 | 1.091058 |
| C26 | H58 | 1.090678 |
| C26 | H57 | 1.085614 |
| C26 | H56 | 1.089141 |
Solvation input
| CPCM Dielectric | -0.02593120Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.92325768 | Eh |
| Nuclear Repulsion | 2847.57692536 | Eh |
| Electronic Energy | -4362.50018303 | Eh |
| One Electron Energy | -7734.03741691 | Eh |
| Two Electron Energy | 3371.53723388 | Eh |
| Potential Energy | -3024.01488940 | Eh |
| Kinetic Energy | 1509.09163172 | Eh |
| Virial Ratio | 2.00386433 | |
| Dispersion correction | -0.036151228 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.95705 | 23.18433 | -0.77272 |
| y | -19.72430 | 18.13520 | -1.58911 |
| z | -14.81164 | 13.48167 | -1.32997 |
| μ [Debye] | 5.62143 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.92325768 | Eh |
| Final Single Point Energy | -1514.9594089 | |
| CPCM Dielectric | -0.0259312 | Eh |
| Nuclear Repulsion | 2847.57692536 | Eh |
| Dispersion correction | -0.036151228 | Eh |
Report data
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