GENERAL INFO
| Title: | Carbosulfan_CONF468_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386473 |
| 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 | 1.723791 |
| S1 | N5 | 1.649123 |
| O2 | C10 | 1.340234 |
| O2 | C7 | 1.463588 |
| O3 | C14 | 1.376498 |
| O3 | C23 | 1.347189 |
| O4 | C23 | 1.208639 |
| N5 | C18 | 1.457285 |
| N5 | C17 | 1.460239 |
| N6 | C23 | 1.357243 |
| N6 | C26 | 1.456170 |
| C7 | C12 | 1.512730 |
| C7 | C8 | 1.546658 |
| C7 | C11 | 1.518808 |
| C8 | H28 | 1.094128 |
| C8 | H27 | 1.090983 |
| C8 | C9 | 1.497946 |
| C9 | C10 | 1.385744 |
| C9 | C13 | 1.381868 |
| C10 | C14 | 1.382804 |
| C11 | H30 | 1.092012 |
| C11 | H31 | 1.091072 |
| C11 | H29 | 1.090786 |
| C12 | H32 | 1.090525 |
| C12 | H34 | 1.090922 |
| C12 | H33 | 1.091226 |
| C13 | C15 | 1.393364 |
| C13 | H35 | 1.082762 |
| C14 | C16 | 1.385980 |
| C15 | H36 | 1.081696 |
| C15 | C16 | 1.389474 |
| C16 | H37 | 1.083295 |
| C17 | H39 | 1.094108 |
| C17 | H38 | 1.096508 |
| C17 | C19 | 1.519836 |
| C18 | H41 | 1.095685 |
| C18 | H40 | 1.091350 |
| C18 | C20 | 1.524885 |
| C19 | H42 | 1.094542 |
| C19 | H43 | 1.093728 |
| C19 | C21 | 1.522842 |
| C20 | H45 | 1.094426 |
| C20 | C22 | 1.523822 |
| C20 | H44 | 1.093336 |
| C21 | H46 | 1.094598 |
| C21 | H47 | 1.092562 |
| C21 | C24 | 1.520924 |
| C22 | H48 | 1.094571 |
| C22 | H49 | 1.094555 |
| C22 | C25 | 1.520510 |
| C24 | H50 | 1.092048 |
| C24 | H51 | 1.091898 |
| C24 | H52 | 1.091137 |
| C25 | H55 | 1.091893 |
| C25 | H53 | 1.092017 |
| C25 | H54 | 1.091044 |
| C26 | H57 | 1.090238 |
| C26 | H58 | 1.085686 |
| C26 | H56 | 1.088599 |
Solvation input
| CPCM Dielectric | -0.02783686Eh |
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 | -1514.92682963 | Eh |
| Nuclear Repulsion | 2699.85842889 | Eh |
| Electronic Energy | -4214.78525852 | Eh |
| One Electron Energy | -7438.98582657 | Eh |
| Two Electron Energy | 3224.20056805 | Eh |
| Potential Energy | -3024.03062415 | Eh |
| Kinetic Energy | 1509.10379452 | Eh |
| Virial Ratio | 2.00385860 | |
| Dispersion correction | -0.030943466 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.81160 | 17.77138 | -0.04022 |
| y | 11.28695 | -10.85965 | 0.42730 |
| z | -6.74058 | 6.79188 | 0.05130 |
| μ [Debye] | 1.09868 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.92682963 | Eh |
| Final Single Point Energy | -1514.9577731 | |
| CPCM Dielectric | -0.02783686 | Eh |
| Nuclear Repulsion | 2699.85842889 | Eh |
| Dispersion correction | -0.030943466 | Eh |
Report data
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