GENERAL INFO
| Title: | Carbosulfan_CONF1410_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386806 |
| 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 | 1.658846 |
| S1 | N6 | 1.713446 |
| O2 | C7 | 1.450361 |
| O2 | C10 | 1.340150 |
| O3 | C14 | 1.371881 |
| O3 | C23 | 1.349501 |
| O4 | C23 | 1.199526 |
| N5 | C17 | 1.458369 |
| N5 | C18 | 1.456368 |
| N6 | C26 | 1.454449 |
| N6 | C23 | 1.369383 |
| C7 | C12 | 1.521798 |
| C7 | C11 | 1.515045 |
| C7 | C8 | 1.547615 |
| C8 | H28 | 1.091371 |
| C8 | C9 | 1.499280 |
| C8 | H27 | 1.094907 |
| C9 | C13 | 1.380786 |
| C9 | C10 | 1.385495 |
| C10 | C14 | 1.382862 |
| C11 | H31 | 1.090426 |
| C11 | H30 | 1.090294 |
| C11 | H29 | 1.090283 |
| C12 | H34 | 1.091106 |
| C12 | H32 | 1.089775 |
| C12 | H33 | 1.090892 |
| C13 | C15 | 1.391385 |
| C13 | H35 | 1.082489 |
| C14 | C16 | 1.385238 |
| C15 | C16 | 1.388544 |
| C15 | H36 | 1.081266 |
| C16 | H37 | 1.082568 |
| C17 | C19 | 1.520085 |
| C17 | H39 | 1.092836 |
| C17 | H38 | 1.098022 |
| C18 | C20 | 1.523674 |
| C18 | H41 | 1.091180 |
| C18 | H40 | 1.099564 |
| C19 | H42 | 1.095107 |
| C19 | H43 | 1.091967 |
| C19 | C21 | 1.522636 |
| C20 | C22 | 1.523250 |
| C20 | H45 | 1.093707 |
| C20 | H44 | 1.094531 |
| C21 | C24 | 1.521671 |
| C21 | H47 | 1.092079 |
| C21 | H46 | 1.094973 |
| C22 | H49 | 1.094347 |
| C22 | H48 | 1.094311 |
| C22 | C25 | 1.522053 |
| C24 | H51 | 1.091438 |
| C24 | H50 | 1.091072 |
| C24 | H52 | 1.090210 |
| C25 | H55 | 1.091318 |
| C25 | H53 | 1.090013 |
| C25 | H54 | 1.091125 |
| C26 | H57 | 1.091441 |
| C26 | H58 | 1.088226 |
| C26 | H56 | 1.086669 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90156989 | Eh |
| Nuclear Repulsion | 2668.86546502 | Eh |
| Electronic Energy | -4183.76703491 | Eh |
| One Electron Energy | -7375.90246178 | Eh |
| Two Electron Energy | 3192.13542687 | Eh |
| Potential Energy | -3024.04523389 | Eh |
| Kinetic Energy | 1509.14366400 | Eh |
| Virial Ratio | 2.00381535 | |
| Dispersion correction | -0.029782078 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.12547 | 18.05849 | -0.06698 |
| y | 18.05537 | -17.90159 | 0.15378 |
| z | -13.26308 | 13.21295 | -0.05012 |
| μ [Debye] | 0.44498 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90156989 | Eh |
| Final Single Point Energy | -1514.93135197 | |
| Nuclear Repulsion | 2668.86546502 | Eh |
| Dispersion correction | -0.029782078 | Eh |
Report data
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