GENERAL INFO
| Title: | Carbosulfan_CONF408_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386733 |
| 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 | 1.667130 |
| S1 | N6 | 1.715065 |
| O2 | C10 | 1.341875 |
| O2 | C7 | 1.450403 |
| O3 | C14 | 1.370762 |
| O3 | C23 | 1.350900 |
| O4 | C23 | 1.199243 |
| N5 | C18 | 1.459301 |
| N5 | C17 | 1.461143 |
| N6 | C23 | 1.368602 |
| N6 | C26 | 1.456097 |
| C7 | C11 | 1.521333 |
| C7 | C8 | 1.547951 |
| C7 | C12 | 1.514869 |
| C8 | C9 | 1.499974 |
| C8 | H27 | 1.091317 |
| C8 | H28 | 1.094840 |
| C9 | C13 | 1.381240 |
| C9 | C10 | 1.383965 |
| C10 | C14 | 1.382629 |
| C11 | H30 | 1.089961 |
| C11 | H29 | 1.090932 |
| C11 | H31 | 1.090887 |
| C12 | H32 | 1.090381 |
| C12 | H34 | 1.090503 |
| C12 | H33 | 1.090513 |
| C13 | C15 | 1.391377 |
| C13 | H35 | 1.082358 |
| C14 | C16 | 1.385071 |
| C15 | H36 | 1.081162 |
| C15 | C16 | 1.389236 |
| C16 | H37 | 1.082051 |
| C17 | C19 | 1.518774 |
| C17 | H39 | 1.094026 |
| C17 | H38 | 1.096874 |
| C18 | C20 | 1.521530 |
| C18 | H41 | 1.099331 |
| C18 | H40 | 1.093920 |
| C19 | H42 | 1.090676 |
| C19 | C21 | 1.524574 |
| C19 | H43 | 1.094362 |
| C20 | H45 | 1.093910 |
| C20 | C22 | 1.528129 |
| C20 | H44 | 1.093252 |
| C21 | H47 | 1.094683 |
| C21 | H46 | 1.093658 |
| C21 | C24 | 1.521482 |
| C22 | H48 | 1.093403 |
| C22 | H49 | 1.094877 |
| C22 | C25 | 1.524097 |
| C24 | H52 | 1.090959 |
| C24 | H51 | 1.091266 |
| C24 | H50 | 1.090224 |
| C25 | H53 | 1.091274 |
| C25 | H55 | 1.090777 |
| C25 | H54 | 1.087828 |
| C26 | H56 | 1.090574 |
| C26 | H58 | 1.086210 |
| C26 | H57 | 1.089457 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.89895608 | Eh |
| Nuclear Repulsion | 2809.79891397 | Eh |
| Electronic Energy | -4324.69787005 | Eh |
| One Electron Energy | -7657.71828775 | Eh |
| Two Electron Energy | 3333.02041771 | Eh |
| Potential Energy | -3024.04705183 | Eh |
| Kinetic Energy | 1509.14809574 | Eh |
| Virial Ratio | 2.00381067 | |
| Dispersion correction | -0.034218331 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.02043 | 15.12676 | 0.10634 |
| y | -1.58467 | 0.93439 | -0.65027 |
| z | -22.89840 | 21.89723 | -1.00117 |
| μ [Debye] | 3.04645 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.89895608 | Eh |
| Final Single Point Energy | -1514.93317441 | |
| Nuclear Repulsion | 2809.79891397 | Eh |
| Dispersion correction | -0.034218331 | Eh |
Report data
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