GENERAL INFO
| Title: | Carbosulfan_CONF880_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386658 |
| 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 | 1.667243 |
| S1 | N6 | 1.714186 |
| O2 | C10 | 1.341301 |
| O2 | C7 | 1.450234 |
| O3 | C23 | 1.350726 |
| O3 | C14 | 1.371749 |
| O4 | C23 | 1.199347 |
| N5 | C18 | 1.457675 |
| N5 | C17 | 1.461833 |
| N6 | C23 | 1.369038 |
| N6 | C26 | 1.455467 |
| C7 | C11 | 1.520926 |
| C7 | C12 | 1.515328 |
| C7 | C8 | 1.548985 |
| C8 | H27 | 1.091408 |
| C8 | C9 | 1.499376 |
| C8 | H28 | 1.094706 |
| C9 | C13 | 1.381173 |
| C9 | C10 | 1.384087 |
| C10 | C14 | 1.382878 |
| C11 | H31 | 1.090851 |
| C11 | H30 | 1.090949 |
| C11 | H29 | 1.089892 |
| C12 | H32 | 1.090466 |
| C12 | H33 | 1.090625 |
| C12 | H34 | 1.090951 |
| C13 | H35 | 1.082433 |
| C13 | C15 | 1.391037 |
| C14 | C16 | 1.384919 |
| C15 | H36 | 1.081159 |
| C15 | C16 | 1.389135 |
| C16 | H37 | 1.082045 |
| C17 | H39 | 1.092949 |
| C17 | H38 | 1.097089 |
| C17 | C19 | 1.520398 |
| C18 | H40 | 1.093137 |
| C18 | C20 | 1.521384 |
| C18 | H41 | 1.099287 |
| C19 | C21 | 1.526137 |
| C19 | H43 | 1.094423 |
| C19 | H42 | 1.090837 |
| C20 | H45 | 1.094754 |
| C20 | C22 | 1.525189 |
| C20 | H44 | 1.091730 |
| C21 | H47 | 1.093195 |
| C21 | H46 | 1.092537 |
| C21 | C24 | 1.523259 |
| C22 | H48 | 1.091859 |
| C22 | H49 | 1.092955 |
| C22 | C25 | 1.521716 |
| C24 | H50 | 1.090522 |
| C24 | H51 | 1.091098 |
| C24 | H52 | 1.091810 |
| C25 | H54 | 1.092016 |
| C25 | H53 | 1.090570 |
| C25 | H55 | 1.090094 |
| C26 | H57 | 1.091405 |
| C26 | H56 | 1.086335 |
| C26 | H58 | 1.088810 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90023921 | Eh |
| Nuclear Repulsion | 2804.86379228 | Eh |
| Electronic Energy | -4319.76403148 | Eh |
| One Electron Energy | -7647.80195969 | Eh |
| Two Electron Energy | 3328.03792821 | Eh |
| Potential Energy | -3024.04561580 | Eh |
| Kinetic Energy | 1509.14537659 | Eh |
| Virial Ratio | 2.00381333 | |
| Dispersion correction | -0.034112574 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.74202 | 18.64602 | -0.09601 |
| y | -3.53457 | 2.83364 | -0.70093 |
| z | -25.62375 | 24.79053 | -0.83323 |
| μ [Debye] | 2.77835 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90023921 | Eh |
| Final Single Point Energy | -1514.93435178 | |
| Nuclear Repulsion | 2804.86379228 | Eh |
| Dispersion correction | -0.034112574 | Eh |
Report data
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