GENERAL INFO
| Title: | Carbosulfan_CONF23_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386762 |
| 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 | N6 | 1.714060 |
| S1 | N5 | 1.658871 |
| O2 | C10 | 1.342530 |
| O2 | C7 | 1.450695 |
| O3 | C14 | 1.369783 |
| O3 | C23 | 1.350967 |
| O4 | C23 | 1.199397 |
| N5 | C17 | 1.457175 |
| N5 | C18 | 1.458558 |
| N6 | C23 | 1.368929 |
| N6 | C26 | 1.453760 |
| C7 | C8 | 1.547407 |
| C7 | C11 | 1.514240 |
| C7 | C12 | 1.521260 |
| C8 | H28 | 1.091255 |
| C8 | H27 | 1.094861 |
| C8 | C9 | 1.499756 |
| C9 | C10 | 1.384506 |
| C9 | C13 | 1.381115 |
| C10 | C14 | 1.382536 |
| C11 | H31 | 1.090412 |
| C11 | H29 | 1.090495 |
| C11 | H30 | 1.090366 |
| C12 | H34 | 1.090798 |
| C12 | H33 | 1.089798 |
| C12 | H32 | 1.090897 |
| C13 | C15 | 1.391290 |
| C13 | H35 | 1.082384 |
| C14 | C16 | 1.385440 |
| C15 | C16 | 1.388773 |
| C15 | H36 | 1.081189 |
| C16 | H37 | 1.082130 |
| C17 | H38 | 1.091246 |
| C17 | H39 | 1.098516 |
| C17 | C19 | 1.524972 |
| C18 | H40 | 1.093018 |
| C18 | H41 | 1.096860 |
| C18 | C20 | 1.519019 |
| C19 | H42 | 1.094832 |
| C19 | H43 | 1.094816 |
| C19 | C21 | 1.522659 |
| C20 | C22 | 1.523448 |
| C20 | H44 | 1.094454 |
| C20 | H45 | 1.091678 |
| C21 | H46 | 1.091917 |
| C21 | H47 | 1.094415 |
| C21 | C24 | 1.521300 |
| C22 | C25 | 1.521478 |
| C22 | H48 | 1.093368 |
| C22 | H49 | 1.094857 |
| C24 | H52 | 1.091411 |
| C24 | H50 | 1.090028 |
| C24 | H51 | 1.091407 |
| C25 | H54 | 1.090763 |
| C25 | H55 | 1.091237 |
| C25 | H53 | 1.090240 |
| C26 | H57 | 1.088148 |
| C26 | H56 | 1.086821 |
| C26 | H58 | 1.091514 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90261989 | Eh |
| Nuclear Repulsion | 2780.20851136 | Eh |
| Electronic Energy | -4295.11113124 | Eh |
| One Electron Energy | -7598.51922070 | Eh |
| Two Electron Energy | 3303.40808946 | Eh |
| Potential Energy | -3024.06192870 | Eh |
| Kinetic Energy | 1509.15930881 | Eh |
| Virial Ratio | 2.00380564 | |
| Dispersion correction | -0.033109965 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.25324 | 17.17660 | -0.07665 |
| y | -5.43309 | 4.66715 | -0.76594 |
| z | -28.13216 | 27.27866 | -0.85349 |
| μ [Debye] | 2.92140 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90261989 | Eh |
| Final Single Point Energy | -1514.93572985 | |
| Nuclear Repulsion | 2780.20851136 | Eh |
| Dispersion correction | -0.033109965 | Eh |
Report data
This HTML file
