GENERAL INFO
| Title: | Carbosulfan_CONF30_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386754 |
| 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 | 1.646501 |
| S1 | N6 | 1.715938 |
| O2 | C10 | 1.344485 |
| O2 | C7 | 1.449408 |
| O3 | C14 | 1.370821 |
| O3 | C23 | 1.350639 |
| O4 | C23 | 1.199754 |
| N5 | C18 | 1.452352 |
| N5 | C17 | 1.456291 |
| N6 | C26 | 1.452467 |
| N6 | C23 | 1.369093 |
| C7 | C8 | 1.547401 |
| C7 | C11 | 1.515052 |
| C7 | C12 | 1.521742 |
| C8 | C9 | 1.498836 |
| C8 | H27 | 1.094501 |
| C8 | H28 | 1.091519 |
| C9 | C10 | 1.386011 |
| C9 | C13 | 1.379814 |
| C10 | C14 | 1.382611 |
| C11 | H29 | 1.090384 |
| C11 | H31 | 1.090494 |
| C11 | H30 | 1.090914 |
| C12 | H33 | 1.091244 |
| C12 | H34 | 1.090854 |
| C12 | H32 | 1.090443 |
| C13 | H35 | 1.082434 |
| C13 | C15 | 1.391705 |
| C14 | C16 | 1.387640 |
| C15 | H36 | 1.081166 |
| C15 | C16 | 1.387224 |
| C16 | H37 | 1.081581 |
| C17 | H39 | 1.089033 |
| C17 | H38 | 1.097247 |
| C17 | C19 | 1.525413 |
| C18 | H41 | 1.091110 |
| C18 | C20 | 1.525468 |
| C18 | H40 | 1.097276 |
| C19 | H43 | 1.095710 |
| C19 | H42 | 1.094930 |
| C19 | C21 | 1.520887 |
| C20 | H44 | 1.094669 |
| C20 | C22 | 1.522451 |
| C20 | H45 | 1.095012 |
| C21 | H47 | 1.093636 |
| C21 | C24 | 1.521887 |
| C21 | H46 | 1.091192 |
| C22 | H49 | 1.094207 |
| C22 | C25 | 1.521981 |
| C22 | H48 | 1.092943 |
| C24 | H51 | 1.091678 |
| C24 | H52 | 1.091840 |
| C24 | H50 | 1.089975 |
| C25 | H54 | 1.091327 |
| C25 | H55 | 1.090105 |
| C25 | H53 | 1.091487 |
| C26 | H57 | 1.092032 |
| C26 | H58 | 1.087821 |
| C26 | H56 | 1.087232 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.89963569 | Eh |
| Nuclear Repulsion | 2773.09392138 | Eh |
| Electronic Energy | -4287.99355706 | Eh |
| One Electron Energy | -7584.13485986 | Eh |
| Two Electron Energy | 3296.14130280 | Eh |
| Potential Energy | -3024.03283533 | Eh |
| Kinetic Energy | 1509.13319965 | Eh |
| Virial Ratio | 2.00382103 | |
| Dispersion correction | -0.034297199 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.67558 | 31.88998 | -0.78561 |
| y | -9.31024 | 8.28820 | -1.02204 |
| z | -15.47609 | 15.28207 | -0.19402 |
| μ [Debye] | 3.31350 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.89963569 | Eh |
| Final Single Point Energy | -1514.93393289 | |
| Nuclear Repulsion | 2773.09392138 | Eh |
| Dispersion correction | -0.034297199 | Eh |
Report data
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