GENERAL INFO
| Title: | Carbosulfan_CONF309_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386508 |
| 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 | 1.732695 |
| S1 | N5 | 1.650651 |
| O2 | C7 | 1.462689 |
| O2 | C10 | 1.339776 |
| O3 | C23 | 1.349149 |
| O3 | C14 | 1.374019 |
| O4 | C23 | 1.208201 |
| N5 | C18 | 1.458182 |
| N5 | C17 | 1.461417 |
| N6 | C26 | 1.454946 |
| N6 | C23 | 1.355507 |
| C7 | C12 | 1.517535 |
| C7 | C11 | 1.514399 |
| C7 | C8 | 1.548811 |
| C8 | H28 | 1.091431 |
| C8 | H27 | 1.093408 |
| C8 | C9 | 1.498116 |
| C9 | C13 | 1.382914 |
| C9 | C10 | 1.384031 |
| C10 | C14 | 1.384781 |
| C11 | H29 | 1.091626 |
| C11 | H31 | 1.090651 |
| C11 | H30 | 1.091701 |
| C12 | H33 | 1.091106 |
| C12 | H34 | 1.091699 |
| C12 | H32 | 1.090641 |
| C13 | C15 | 1.392706 |
| C13 | H35 | 1.082876 |
| C14 | C16 | 1.385414 |
| C15 | C16 | 1.390609 |
| C15 | H36 | 1.081934 |
| C16 | H37 | 1.083016 |
| C17 | C19 | 1.521291 |
| C17 | H38 | 1.094339 |
| C17 | H39 | 1.089841 |
| C18 | H40 | 1.093825 |
| C18 | H41 | 1.091792 |
| C18 | C20 | 1.525945 |
| C19 | C21 | 1.524785 |
| C19 | H43 | 1.094304 |
| C19 | H42 | 1.094231 |
| C20 | H44 | 1.094403 |
| C20 | H45 | 1.093618 |
| C20 | C22 | 1.523405 |
| C21 | C24 | 1.520638 |
| C21 | H47 | 1.094373 |
| C21 | H46 | 1.094544 |
| C22 | C25 | 1.520459 |
| C22 | H48 | 1.094478 |
| C22 | H49 | 1.094524 |
| C24 | H52 | 1.091112 |
| C24 | H51 | 1.092114 |
| C24 | H50 | 1.091848 |
| C25 | H54 | 1.091969 |
| C25 | H53 | 1.092125 |
| C25 | H55 | 1.091137 |
| C26 | H57 | 1.089255 |
| C26 | H56 | 1.089604 |
| C26 | H58 | 1.086335 |
Solvation input
| CPCM Dielectric | -0.02609572Eh |
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 | -1514.92454140 | Eh |
| Nuclear Repulsion | 2815.55479786 | Eh |
| Electronic Energy | -4330.47933925 | Eh |
| One Electron Energy | -7669.93038570 | Eh |
| Two Electron Energy | 3339.45104645 | Eh |
| Potential Energy | -3024.01940985 | Eh |
| Kinetic Energy | 1509.09486846 | Eh |
| Virial Ratio | 2.00386303 | |
| Dispersion correction | -0.034049175 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.54826 | 21.85793 | -0.69032 |
| y | -24.45857 | 22.78297 | -1.67560 |
| z | -16.43169 | 15.15513 | -1.27656 |
| μ [Debye] | 5.63442 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.9245414 | Eh |
| Final Single Point Energy | -1514.95859057 | |
| CPCM Dielectric | -0.02609572 | Eh |
| Nuclear Repulsion | 2815.55479786 | Eh |
| Dispersion correction | -0.034049175 | Eh |
Report data
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