GENERAL INFO
| Title: | Carbosulfan_CONF1024_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386833 |
| 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 | N6 | 1.715470 |
| S1 | N5 | 1.655894 |
| O2 | C10 | 1.339306 |
| O2 | C7 | 1.450182 |
| O3 | C23 | 1.350265 |
| O3 | C14 | 1.371819 |
| O4 | C23 | 1.199688 |
| N5 | C17 | 1.454664 |
| N5 | C18 | 1.456238 |
| N6 | C23 | 1.368038 |
| N6 | C26 | 1.455056 |
| C7 | C11 | 1.514781 |
| C7 | C8 | 1.547777 |
| C7 | C12 | 1.521719 |
| C8 | H28 | 1.091429 |
| C8 | C9 | 1.499077 |
| C8 | H27 | 1.094853 |
| C9 | C13 | 1.380836 |
| C9 | C10 | 1.385363 |
| C10 | C14 | 1.382693 |
| C11 | H30 | 1.090291 |
| C11 | H31 | 1.090264 |
| C11 | H29 | 1.090495 |
| C12 | H32 | 1.089825 |
| C12 | H33 | 1.090807 |
| C12 | H34 | 1.091094 |
| C13 | H35 | 1.082450 |
| C13 | C15 | 1.390925 |
| C14 | C16 | 1.385370 |
| C15 | H36 | 1.081239 |
| C15 | C16 | 1.388520 |
| C16 | H37 | 1.082528 |
| C17 | H38 | 1.096591 |
| C17 | C19 | 1.525961 |
| C17 | H39 | 1.090854 |
| C18 | C20 | 1.520059 |
| C18 | H40 | 1.094604 |
| C18 | H41 | 1.098489 |
| C19 | H43 | 1.091756 |
| C19 | H42 | 1.094745 |
| C19 | C21 | 1.523577 |
| C20 | H44 | 1.093676 |
| C20 | H45 | 1.093002 |
| C20 | C22 | 1.523940 |
| C21 | H47 | 1.095009 |
| C21 | C24 | 1.521650 |
| C21 | H46 | 1.094194 |
| C22 | H49 | 1.094263 |
| C22 | C25 | 1.521814 |
| C22 | H48 | 1.094339 |
| C24 | H51 | 1.091574 |
| C24 | H50 | 1.090058 |
| C24 | H52 | 1.091047 |
| C25 | H54 | 1.091030 |
| C25 | H55 | 1.090934 |
| C25 | H53 | 1.089924 |
| C26 | H57 | 1.086454 |
| C26 | H56 | 1.089300 |
| C26 | H58 | 1.090774 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90101918 | Eh |
| Nuclear Repulsion | 2692.09640204 | Eh |
| Electronic Energy | -4206.99742122 | Eh |
| One Electron Energy | -7422.25812404 | Eh |
| Two Electron Energy | 3215.26070282 | Eh |
| Potential Energy | -3024.04650880 | Eh |
| Kinetic Energy | 1509.14548963 | Eh |
| Virial Ratio | 2.00381377 | |
| Dispersion correction | -0.030698253 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.72535 | 19.57438 | -0.15097 |
| y | 11.52513 | -11.39322 | 0.13190 |
| z | -9.65121 | 9.72655 | 0.07534 |
| μ [Debye] | 0.54437 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90101918 | Eh |
| Final Single Point Energy | -1514.93171743 | |
| Nuclear Repulsion | 2692.09640204 | Eh |
| Dispersion correction | -0.030698253 | Eh |
Report data
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