GENERAL INFO
| Title: | Carbosulfan_CONF468_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386238 |
| 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 | 1.727888 |
| S1 | N5 | 1.649712 |
| O2 | C10 | 1.343620 |
| O2 | C7 | 1.466324 |
| O3 | C14 | 1.379278 |
| O3 | C23 | 1.347034 |
| O4 | C23 | 1.211779 |
| N5 | C18 | 1.458660 |
| N5 | C17 | 1.461415 |
| N6 | C26 | 1.457261 |
| N6 | C23 | 1.354861 |
| C7 | C12 | 1.512151 |
| C7 | C8 | 1.545501 |
| C7 | C11 | 1.518408 |
| C8 | H28 | 1.093757 |
| C8 | H27 | 1.090481 |
| C8 | C9 | 1.497648 |
| C9 | C10 | 1.385394 |
| C9 | C13 | 1.381972 |
| C10 | C14 | 1.381986 |
| C11 | H30 | 1.091781 |
| C11 | H31 | 1.090727 |
| C11 | H29 | 1.090333 |
| C12 | H32 | 1.090101 |
| C12 | H34 | 1.090551 |
| C12 | H33 | 1.090913 |
| C13 | C15 | 1.393773 |
| C13 | H35 | 1.082386 |
| C14 | C16 | 1.385910 |
| C15 | H36 | 1.081368 |
| C15 | C16 | 1.389579 |
| C16 | H37 | 1.083211 |
| C17 | H39 | 1.093945 |
| C17 | H38 | 1.095995 |
| C17 | C19 | 1.518827 |
| C18 | H41 | 1.095168 |
| C18 | H40 | 1.091081 |
| C18 | C20 | 1.524213 |
| C19 | H42 | 1.094199 |
| C19 | H43 | 1.093398 |
| C19 | C21 | 1.522465 |
| C20 | H45 | 1.093924 |
| C20 | C22 | 1.523619 |
| C20 | H44 | 1.093079 |
| C21 | H46 | 1.094231 |
| C21 | H47 | 1.092379 |
| C21 | C24 | 1.520941 |
| C22 | H48 | 1.094088 |
| C22 | H49 | 1.094362 |
| C22 | C25 | 1.520257 |
| C24 | H50 | 1.091742 |
| C24 | H52 | 1.090676 |
| C24 | H51 | 1.091547 |
| C25 | H55 | 1.091529 |
| C25 | H53 | 1.091769 |
| C25 | H54 | 1.090606 |
| C26 | H57 | 1.090299 |
| C26 | H56 | 1.088433 |
| C26 | H58 | 1.085801 |
Solvation input
| CPCM Dielectric | -0.03460981Eh |
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 | -1514.91299877 | Eh |
| Nuclear Repulsion | 2704.02187518 | Eh |
| Electronic Energy | -4218.93487396 | Eh |
| One Electron Energy | -7447.53038700 | Eh |
| Two Electron Energy | 3228.59551304 | Eh |
| Potential Energy | -3024.01937249 | Eh |
| Kinetic Energy | 1509.10637371 | Eh |
| Virial Ratio | 2.00384772 | |
| Dispersion correction | -0.031151671 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.54067 | 17.52977 | -0.01090 |
| y | 10.81002 | -10.30901 | 0.50101 |
| z | -7.41017 | 7.42896 | 0.01879 |
| μ [Debye] | 1.27466 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.91299877 | Eh |
| Final Single Point Energy | -1514.94415045 | |
| CPCM Dielectric | -0.03460981 | Eh |
| Nuclear Repulsion | 2704.02187518 | Eh |
| Dispersion correction | -0.031151671 | Eh |
Report data
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