GENERAL INFO
| Title: | Carbosulfan_CONF485_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/310014 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C20H32N2O3S |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | N6 | 1.719820 |
| S1 | N5 | 1.650056 |
| O2 | C7 | 1.449466 |
| O2 | C10 | 1.342863 |
| O3 | C14 | 1.370758 |
| O3 | C23 | 1.352538 |
| O4 | C23 | 1.199840 |
| N5 | C18 | 1.458515 |
| N5 | C17 | 1.453671 |
| N6 | C26 | 1.454223 |
| N6 | C23 | 1.365521 |
| C7 | C8 | 1.548266 |
| C7 | C12 | 1.521908 |
| C7 | C11 | 1.514560 |
| C8 | C9 | 1.499868 |
| C8 | H27 | 1.094815 |
| C8 | H28 | 1.091312 |
| C9 | C10 | 1.383833 |
| C9 | C13 | 1.381387 |
| C10 | C14 | 1.382937 |
| C11 | H29 | 1.090840 |
| C11 | H31 | 1.090456 |
| C11 | H30 | 1.090368 |
| C12 | H32 | 1.090936 |
| C12 | H34 | 1.090820 |
| C12 | H33 | 1.090050 |
| C13 | C15 | 1.391345 |
| C13 | H35 | 1.082391 |
| C14 | C16 | 1.384898 |
| C15 | C16 | 1.389274 |
| C15 | H36 | 1.081236 |
| C16 | H37 | 1.082099 |
| C17 | C19 | 1.529396 |
| C17 | H38 | 1.094911 |
| C17 | H39 | 1.092373 |
| C18 | C20 | 1.523635 |
| C18 | H40 | 1.094991 |
| C18 | H41 | 1.089894 |
| C19 | C21 | 1.525753 |
| C19 | H42 | 1.094853 |
| C19 | H43 | 1.092816 |
| C20 | C22 | 1.522455 |
| C20 | H45 | 1.095511 |
| C20 | H44 | 1.094697 |
| C21 | C24 | 1.523346 |
| C21 | H46 | 1.094723 |
| C21 | H47 | 1.092852 |
| C22 | C25 | 1.521427 |
| C22 | H49 | 1.094262 |
| C22 | H48 | 1.092517 |
| C24 | H52 | 1.091685 |
| C24 | H50 | 1.090551 |
| C24 | H51 | 1.090015 |
| C25 | H53 | 1.091513 |
| C25 | H54 | 1.091413 |
| C25 | H55 | 1.090157 |
| C26 | H58 | 1.092204 |
| C26 | H57 | 1.088645 |
| C26 | H56 | 1.086543 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.89988454 | Eh |
| Nuclear Repulsion | 2792.91577293 | Eh |
| Electronic Energy | -4307.81565747 | Eh |
| One Electron Energy | -7623.77792500 | Eh |
| Two Electron Energy | 3315.96226752 | Eh |
| Potential Energy | -3024.04167753 | Eh |
| Kinetic Energy | 1509.14179298 | Eh |
| Virial Ratio | 2.00381547 | |
| Dispersion correction | -0.033674990 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.37081 | 21.26552 | -0.10529 |
| y | -7.88144 | 7.09728 | -0.78416 |
| z | -30.39916 | 29.34264 | -1.05652 |
| μ [Debye] | 3.35501 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.89988454 | Eh |
| Nuclear Repulsion | 2792.91577293 | Eh |
| Dispersion correction | -0.033674990 | Eh |
Report data
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