GENERAL INFO
| Title: | Carbosulfan_CONF187_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386779 |
| 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 | 1.657573 |
| S1 | N6 | 1.715674 |
| O2 | C7 | 1.450992 |
| O2 | C10 | 1.342203 |
| O3 | C23 | 1.350674 |
| O3 | C14 | 1.370522 |
| O4 | C23 | 1.199505 |
| N5 | C18 | 1.455908 |
| N5 | C17 | 1.461244 |
| N6 | C26 | 1.455004 |
| N6 | C23 | 1.368186 |
| C7 | C11 | 1.521383 |
| C7 | C8 | 1.547430 |
| C7 | C12 | 1.514741 |
| C8 | H27 | 1.091358 |
| C8 | H28 | 1.094943 |
| C8 | C9 | 1.499123 |
| C9 | C13 | 1.381059 |
| C9 | C10 | 1.384873 |
| C10 | C14 | 1.383547 |
| C11 | H29 | 1.089732 |
| C11 | H31 | 1.091000 |
| C11 | H30 | 1.091211 |
| C12 | H33 | 1.090601 |
| C12 | H34 | 1.090492 |
| C12 | H32 | 1.090363 |
| C13 | H35 | 1.082468 |
| C13 | C15 | 1.391056 |
| C14 | C16 | 1.385741 |
| C15 | H36 | 1.081202 |
| C15 | C16 | 1.388739 |
| C16 | H37 | 1.082119 |
| C17 | H39 | 1.093447 |
| C17 | H38 | 1.095611 |
| C17 | C19 | 1.521503 |
| C18 | H41 | 1.091153 |
| C18 | C20 | 1.523306 |
| C18 | H40 | 1.099187 |
| C19 | H42 | 1.092620 |
| C19 | H43 | 1.093252 |
| C19 | C21 | 1.526664 |
| C20 | H44 | 1.094368 |
| C20 | H45 | 1.093350 |
| C20 | C22 | 1.523811 |
| C21 | C24 | 1.523303 |
| C21 | H46 | 1.095272 |
| C21 | H47 | 1.092974 |
| C22 | H48 | 1.094355 |
| C22 | H49 | 1.094522 |
| C22 | C25 | 1.521687 |
| C24 | H52 | 1.091372 |
| C24 | H50 | 1.089865 |
| C24 | H51 | 1.090732 |
| C25 | H53 | 1.090088 |
| C25 | H54 | 1.091329 |
| C25 | H55 | 1.091399 |
| C26 | H56 | 1.088561 |
| C26 | H58 | 1.091234 |
| C26 | H57 | 1.086551 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90087826 | Eh |
| Nuclear Repulsion | 2765.76724802 | Eh |
| Electronic Energy | -4280.66812627 | Eh |
| One Electron Energy | -7569.67027984 | Eh |
| Two Electron Energy | 3289.00215357 | Eh |
| Potential Energy | -3024.03599540 | Eh |
| Kinetic Energy | 1509.13511715 | Eh |
| Virial Ratio | 2.00382057 | |
| Dispersion correction | -0.032998650 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.85214 | 13.76187 | -0.09027 |
| y | 1.41337 | -1.86554 | -0.45217 |
| z | -32.13900 | 31.02489 | -1.11410 |
| μ [Debye] | 3.06478 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90087826 | Eh |
| Final Single Point Energy | -1514.93387691 | |
| Nuclear Repulsion | 2765.76724802 | Eh |
| Dispersion correction | -0.032998650 | Eh |
Report data
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