GENERAL INFO
| Title: | Carbosulfan_CONF372_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386740 |
| 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 | 1.714047 |
| S1 | N5 | 1.654866 |
| O2 | C7 | 1.449848 |
| O2 | C10 | 1.339662 |
| O3 | C14 | 1.372236 |
| O3 | C23 | 1.350737 |
| O4 | C23 | 1.199903 |
| N5 | C18 | 1.455750 |
| N5 | C17 | 1.455268 |
| N6 | C23 | 1.368278 |
| N6 | C26 | 1.454412 |
| C7 | C12 | 1.521538 |
| C7 | C11 | 1.514185 |
| C7 | C8 | 1.546944 |
| C8 | H28 | 1.091340 |
| C8 | H27 | 1.094915 |
| C8 | C9 | 1.499439 |
| C9 | C10 | 1.385957 |
| C9 | C13 | 1.380510 |
| C10 | C14 | 1.382455 |
| C11 | H29 | 1.090356 |
| C11 | H31 | 1.090208 |
| C11 | H30 | 1.090426 |
| C12 | H34 | 1.090818 |
| C12 | H32 | 1.091064 |
| C12 | H33 | 1.089899 |
| C13 | C15 | 1.391385 |
| C13 | H35 | 1.082438 |
| C14 | C16 | 1.385643 |
| C15 | C16 | 1.388485 |
| C15 | H36 | 1.081227 |
| C16 | H37 | 1.082569 |
| C17 | H38 | 1.095932 |
| C17 | C19 | 1.525109 |
| C17 | H39 | 1.090593 |
| C18 | H40 | 1.097889 |
| C18 | H41 | 1.091874 |
| C18 | C20 | 1.523548 |
| C19 | H43 | 1.092779 |
| C19 | H42 | 1.094655 |
| C19 | C21 | 1.523817 |
| C20 | H45 | 1.095078 |
| C20 | C22 | 1.522808 |
| C20 | H44 | 1.094508 |
| C21 | H46 | 1.094285 |
| C21 | C24 | 1.521414 |
| C21 | H47 | 1.094907 |
| C22 | H48 | 1.092594 |
| C22 | H49 | 1.094223 |
| C22 | C25 | 1.521760 |
| C24 | H50 | 1.090129 |
| C24 | H51 | 1.091421 |
| C24 | H52 | 1.091088 |
| C25 | H53 | 1.091322 |
| C25 | H54 | 1.090156 |
| C25 | H55 | 1.091526 |
| C26 | H56 | 1.086470 |
| C26 | H58 | 1.088484 |
| C26 | H57 | 1.091368 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90130333 | Eh |
| Nuclear Repulsion | 2700.06144332 | Eh |
| Electronic Energy | -4214.96274665 | Eh |
| One Electron Energy | -7438.14890745 | Eh |
| Two Electron Energy | 3223.18616080 | Eh |
| Potential Energy | -3024.04255360 | Eh |
| Kinetic Energy | 1509.14125027 | Eh |
| Virial Ratio | 2.00381678 | |
| Dispersion correction | -0.031451712 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.59278 | 18.45313 | -0.13966 |
| y | 18.69151 | -18.50969 | 0.18182 |
| z | 0.59427 | -0.46685 | 0.12743 |
| μ [Debye] | 0.66671 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90130333 | Eh |
| Final Single Point Energy | -1514.93275504 | |
| Nuclear Repulsion | 2700.06144332 | Eh |
| Dispersion correction | -0.031451712 | Eh |
Report data
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