GENERAL INFO
| Title: | Carbosulfan_CONF830_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386667 |
| 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 | 1.658917 |
| S1 | N6 | 1.715075 |
| O2 | C7 | 1.450739 |
| O2 | C10 | 1.342261 |
| O3 | C14 | 1.371118 |
| O3 | C23 | 1.351392 |
| O4 | C23 | 1.199474 |
| N5 | C18 | 1.460641 |
| N5 | C17 | 1.455946 |
| N6 | C26 | 1.454613 |
| N6 | C23 | 1.368510 |
| C7 | C8 | 1.547520 |
| C7 | C11 | 1.514536 |
| C7 | C12 | 1.521197 |
| C8 | H27 | 1.094852 |
| C8 | C9 | 1.499759 |
| C8 | H28 | 1.091343 |
| C9 | C13 | 1.381049 |
| C9 | C10 | 1.384394 |
| C10 | C14 | 1.382649 |
| C11 | H31 | 1.090433 |
| C11 | H29 | 1.090336 |
| C11 | H30 | 1.090439 |
| C12 | H33 | 1.090992 |
| C12 | H32 | 1.090843 |
| C12 | H34 | 1.089903 |
| C13 | H35 | 1.082399 |
| C13 | C15 | 1.391165 |
| C14 | C16 | 1.385137 |
| C15 | C16 | 1.389001 |
| C15 | H36 | 1.081170 |
| C16 | H37 | 1.082086 |
| C17 | H39 | 1.099958 |
| C17 | H38 | 1.089997 |
| C17 | C19 | 1.524232 |
| C18 | C20 | 1.519488 |
| C18 | H41 | 1.095469 |
| C18 | H40 | 1.093265 |
| C19 | H43 | 1.093256 |
| C19 | H42 | 1.093717 |
| C19 | C21 | 1.526228 |
| C20 | C22 | 1.522571 |
| C20 | H44 | 1.091989 |
| C20 | H45 | 1.094512 |
| C21 | H46 | 1.094477 |
| C21 | H47 | 1.092502 |
| C21 | C24 | 1.523463 |
| C22 | C25 | 1.522087 |
| C22 | H48 | 1.095090 |
| C22 | H49 | 1.092176 |
| C24 | H50 | 1.089948 |
| C24 | H52 | 1.090578 |
| C24 | H51 | 1.091492 |
| C25 | H53 | 1.091320 |
| C25 | H54 | 1.091181 |
| C25 | H55 | 1.090233 |
| C26 | H58 | 1.088304 |
| C26 | H56 | 1.091388 |
| C26 | H57 | 1.086612 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90123017 | Eh |
| Nuclear Repulsion | 2750.92554223 | Eh |
| Electronic Energy | -4265.82677240 | Eh |
| One Electron Energy | -7539.96282521 | Eh |
| Two Electron Energy | 3274.13605280 | Eh |
| Potential Energy | -3024.05193403 | Eh |
| Kinetic Energy | 1509.15070385 | Eh |
| Virial Ratio | 2.00381044 | |
| Dispersion correction | -0.031606186 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.54066 | 22.36517 | -0.17549 |
| y | -6.22846 | 5.36123 | -0.86723 |
| z | -24.90046 | 23.98838 | -0.91208 |
| μ [Debye] | 3.22996 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90123017 | Eh |
| Final Single Point Energy | -1514.93283636 | |
| Nuclear Repulsion | 2750.92554223 | Eh |
| Dispersion correction | -0.031606186 | Eh |
Report data
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