GENERAL INFO
| Title: | Carbosulfan_CONF564_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386702 |
| 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 | 1.645557 |
| S1 | N6 | 1.717941 |
| O2 | C10 | 1.342634 |
| O2 | C7 | 1.450264 |
| O3 | C14 | 1.371691 |
| O3 | C23 | 1.351566 |
| O4 | C23 | 1.199165 |
| N5 | C18 | 1.455723 |
| N5 | C17 | 1.451998 |
| N6 | C23 | 1.367225 |
| N6 | C26 | 1.454345 |
| C7 | C8 | 1.547859 |
| C7 | C11 | 1.521961 |
| C7 | C12 | 1.514441 |
| C8 | C9 | 1.499284 |
| C8 | H28 | 1.094552 |
| C8 | H27 | 1.091517 |
| C9 | C10 | 1.384291 |
| C9 | C13 | 1.381076 |
| C10 | C14 | 1.382121 |
| C11 | H29 | 1.090830 |
| C11 | H31 | 1.090476 |
| C11 | H30 | 1.091508 |
| C12 | H33 | 1.090500 |
| C12 | H32 | 1.090082 |
| C12 | H34 | 1.090931 |
| C13 | H35 | 1.082361 |
| C13 | C15 | 1.391435 |
| C14 | C16 | 1.384996 |
| C15 | C16 | 1.388846 |
| C15 | H36 | 1.081182 |
| C16 | H37 | 1.082032 |
| C17 | H39 | 1.092870 |
| C17 | H38 | 1.094403 |
| C17 | C19 | 1.525297 |
| C18 | H41 | 1.087891 |
| C18 | C20 | 1.522457 |
| C18 | H40 | 1.094608 |
| C19 | C21 | 1.522833 |
| C19 | H43 | 1.095409 |
| C19 | H42 | 1.092756 |
| C20 | H45 | 1.094079 |
| C20 | H44 | 1.095452 |
| C20 | C22 | 1.523298 |
| C21 | H47 | 1.095596 |
| C21 | H46 | 1.092562 |
| C21 | C24 | 1.521984 |
| C22 | C25 | 1.521304 |
| C22 | H49 | 1.094923 |
| C22 | H48 | 1.094395 |
| C24 | H52 | 1.090301 |
| C24 | H51 | 1.091372 |
| C24 | H50 | 1.091313 |
| C25 | H53 | 1.090882 |
| C25 | H55 | 1.090106 |
| C25 | H54 | 1.091195 |
| C26 | H58 | 1.089426 |
| C26 | H57 | 1.086379 |
| C26 | H56 | 1.090925 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.89878612 | Eh |
| Nuclear Repulsion | 2818.99810173 | Eh |
| Electronic Energy | -4333.89688785 | Eh |
| One Electron Energy | -7675.89308322 | Eh |
| Two Electron Energy | 3341.99619537 | Eh |
| Potential Energy | -3024.04969577 | Eh |
| Kinetic Energy | 1509.15090966 | Eh |
| Virial Ratio | 2.00380868 | |
| Dispersion correction | -0.034874497 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.39202 | 13.41639 | 0.02438 |
| y | -9.47797 | 8.96632 | -0.51165 |
| z | -30.62942 | 29.28045 | -1.34897 |
| μ [Debye] | 3.66769 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.89878612 | Eh |
| Final Single Point Energy | -1514.93366061 | |
| Nuclear Repulsion | 2818.99810173 | Eh |
| Dispersion correction | -0.034874497 | Eh |
Report data
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