GENERAL INFO
| Title: | Carbosulfan_CONF9_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386655 |
| 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 | 1.654446 |
| S1 | N6 | 1.722032 |
| O2 | C10 | 1.342826 |
| O2 | C7 | 1.450407 |
| O3 | C14 | 1.369293 |
| O3 | C23 | 1.352267 |
| O4 | C23 | 1.199458 |
| N5 | C18 | 1.460631 |
| N5 | C17 | 1.452773 |
| N6 | C23 | 1.365216 |
| N6 | C26 | 1.454381 |
| C7 | C8 | 1.548475 |
| C7 | C11 | 1.515034 |
| C7 | C12 | 1.521302 |
| C8 | H27 | 1.094820 |
| C8 | H28 | 1.091400 |
| C8 | C9 | 1.499281 |
| C9 | C10 | 1.383339 |
| C9 | C13 | 1.381543 |
| C10 | C14 | 1.383350 |
| C11 | H31 | 1.090842 |
| C11 | H30 | 1.090366 |
| C11 | H29 | 1.090894 |
| C12 | H33 | 1.090751 |
| C12 | H34 | 1.090890 |
| C12 | H32 | 1.090061 |
| C13 | H35 | 1.082366 |
| C13 | C15 | 1.391024 |
| C14 | C16 | 1.384960 |
| C15 | C16 | 1.389464 |
| C15 | H36 | 1.081215 |
| C16 | H37 | 1.082148 |
| C17 | H38 | 1.096670 |
| C17 | H39 | 1.092315 |
| C17 | C19 | 1.527428 |
| C18 | C20 | 1.519924 |
| C18 | H41 | 1.093013 |
| C18 | H40 | 1.096243 |
| C19 | H43 | 1.093206 |
| C19 | H42 | 1.094266 |
| C19 | C21 | 1.522653 |
| C20 | H45 | 1.091446 |
| C20 | H44 | 1.093332 |
| C20 | C22 | 1.527768 |
| C21 | C24 | 1.521670 |
| C21 | H46 | 1.094435 |
| C21 | H47 | 1.094333 |
| C22 | H49 | 1.092766 |
| C22 | H48 | 1.094802 |
| C22 | C25 | 1.524060 |
| C24 | H51 | 1.091486 |
| C24 | H52 | 1.090019 |
| C24 | H50 | 1.091510 |
| C25 | H55 | 1.090991 |
| C25 | H54 | 1.090881 |
| C25 | H53 | 1.090463 |
| C26 | H56 | 1.088421 |
| C26 | H58 | 1.085678 |
| C26 | H57 | 1.091324 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90008113 | Eh |
| Nuclear Repulsion | 2873.74617582 | Eh |
| Electronic Energy | -4388.64625695 | Eh |
| One Electron Energy | -7785.45333653 | Eh |
| Two Electron Energy | 3396.80707958 | Eh |
| Potential Energy | -3024.04313240 | Eh |
| Kinetic Energy | 1509.14305127 | Eh |
| Virial Ratio | 2.00381477 | |
| Dispersion correction | -0.037237437 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.49447 | 11.42982 | -0.06466 |
| y | -16.20647 | 15.42158 | -0.78489 |
| z | -22.71306 | 21.64515 | -1.06791 |
| μ [Debye] | 3.37272 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90008113 | Eh |
| Final Single Point Energy | -1514.93731856 | |
| Nuclear Repulsion | 2873.74617582 | Eh |
| Dispersion correction | -0.037237437 | Eh |
Report data
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