GENERAL INFO
| Title: | Carbosulfan_CONF254_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386759 |
| 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 | N5 | 1.663771 |
| S1 | N6 | 1.716990 |
| O2 | C10 | 1.341841 |
| O2 | C7 | 1.450607 |
| O3 | C23 | 1.350563 |
| O3 | C14 | 1.370550 |
| O4 | C23 | 1.199418 |
| N5 | C18 | 1.457514 |
| N5 | C17 | 1.462243 |
| N6 | C23 | 1.367538 |
| N6 | C26 | 1.455554 |
| C7 | C8 | 1.547079 |
| C7 | C11 | 1.521708 |
| C7 | C12 | 1.514673 |
| C8 | C9 | 1.499231 |
| C8 | H27 | 1.091385 |
| C8 | H28 | 1.094927 |
| C9 | C13 | 1.381078 |
| C9 | C10 | 1.384185 |
| C10 | C14 | 1.382848 |
| C11 | H29 | 1.090709 |
| C11 | H31 | 1.090909 |
| C11 | H30 | 1.089813 |
| C12 | H34 | 1.090604 |
| C12 | H32 | 1.090365 |
| C12 | H33 | 1.090457 |
| C13 | C15 | 1.391134 |
| C13 | H35 | 1.082414 |
| C14 | C16 | 1.385199 |
| C15 | H36 | 1.081198 |
| C15 | C16 | 1.389076 |
| C16 | H37 | 1.082121 |
| C17 | H39 | 1.094491 |
| C17 | H38 | 1.095591 |
| C17 | C19 | 1.521466 |
| C18 | H40 | 1.093827 |
| C18 | C20 | 1.520569 |
| C18 | H41 | 1.099139 |
| C19 | H43 | 1.093330 |
| C19 | C21 | 1.527102 |
| C19 | H42 | 1.091152 |
| C20 | H45 | 1.094654 |
| C20 | H44 | 1.092955 |
| C20 | C22 | 1.522227 |
| C21 | H46 | 1.094896 |
| C21 | C24 | 1.523287 |
| C21 | H47 | 1.092777 |
| C22 | H49 | 1.091649 |
| C22 | C25 | 1.521744 |
| C22 | H48 | 1.094450 |
| C24 | H52 | 1.091062 |
| C24 | H51 | 1.090665 |
| C24 | H50 | 1.090585 |
| C25 | H55 | 1.091418 |
| C25 | H54 | 1.090025 |
| C25 | H53 | 1.091291 |
| C26 | H57 | 1.091166 |
| C26 | H56 | 1.086068 |
| C26 | H58 | 1.088905 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90077757 | Eh |
| Nuclear Repulsion | 2800.83439539 | Eh |
| Electronic Energy | -4315.73517296 | Eh |
| One Electron Energy | -7639.81442291 | Eh |
| Two Electron Energy | 3324.07924994 | Eh |
| Potential Energy | -3024.04759044 | Eh |
| Kinetic Energy | 1509.14681287 | Eh |
| Virial Ratio | 2.00381273 | |
| Dispersion correction | -0.034233712 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.21777 | 15.07645 | -0.14132 |
| y | 0.29780 | -1.05672 | -0.75892 |
| z | -23.33539 | 22.46138 | -0.87401 |
| μ [Debye] | 2.96403 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90077757 | Eh |
| Final Single Point Energy | -1514.93501128 | |
| Nuclear Repulsion | 2800.83439539 | Eh |
| Dispersion correction | -0.034233712 | Eh |
Report data
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