GENERAL INFO
| Title: | Carbosulfan_CONF1031_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386831 |
| 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 | 1.715020 |
| S1 | N5 | 1.656226 |
| O2 | C10 | 1.339246 |
| O2 | C7 | 1.449905 |
| O3 | C23 | 1.350188 |
| O3 | C14 | 1.371777 |
| O4 | C23 | 1.199754 |
| N5 | C17 | 1.454745 |
| N5 | C18 | 1.456226 |
| N6 | C23 | 1.368105 |
| N6 | C26 | 1.455066 |
| C7 | C11 | 1.514827 |
| C7 | C8 | 1.547950 |
| C7 | C12 | 1.521699 |
| C8 | C9 | 1.499092 |
| C8 | H27 | 1.094850 |
| C8 | H28 | 1.091423 |
| C9 | C13 | 1.380885 |
| C9 | C10 | 1.385373 |
| C10 | C14 | 1.382860 |
| C11 | H29 | 1.090320 |
| C11 | H30 | 1.090284 |
| C11 | H31 | 1.090519 |
| C12 | H33 | 1.089847 |
| C12 | H34 | 1.090908 |
| C12 | H32 | 1.091213 |
| C13 | H35 | 1.082508 |
| C13 | C15 | 1.390964 |
| C14 | C16 | 1.385493 |
| C15 | H36 | 1.081276 |
| C15 | C16 | 1.388486 |
| C16 | H37 | 1.082479 |
| C17 | H38 | 1.096609 |
| C17 | C19 | 1.525944 |
| C17 | H39 | 1.090785 |
| C18 | C20 | 1.520003 |
| C18 | H40 | 1.094625 |
| C18 | H41 | 1.098635 |
| C19 | H43 | 1.091761 |
| C19 | H42 | 1.094673 |
| C19 | C21 | 1.523461 |
| C20 | H44 | 1.093644 |
| C20 | H45 | 1.092993 |
| C20 | C22 | 1.524079 |
| C21 | H47 | 1.095015 |
| C21 | C24 | 1.521682 |
| C21 | H46 | 1.094196 |
| C22 | H49 | 1.094238 |
| C22 | C25 | 1.521791 |
| C22 | H48 | 1.094417 |
| C24 | H52 | 1.091542 |
| C24 | H51 | 1.090064 |
| C24 | H50 | 1.091031 |
| C25 | H55 | 1.091163 |
| C25 | H53 | 1.090927 |
| C25 | H54 | 1.089963 |
| C26 | H57 | 1.086427 |
| C26 | H56 | 1.089281 |
| C26 | H58 | 1.090841 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90091057 | Eh |
| Nuclear Repulsion | 2693.75164613 | Eh |
| Electronic Energy | -4208.65255670 | Eh |
| One Electron Energy | -7425.55783219 | Eh |
| Two Electron Energy | 3216.90527548 | Eh |
| Potential Energy | -3024.04701920 | Eh |
| Kinetic Energy | 1509.14610862 | Eh |
| Virial Ratio | 2.00381328 | |
| Dispersion correction | -0.030784067 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.87753 | 19.70515 | -0.17238 |
| y | 10.87323 | -10.77454 | 0.09870 |
| z | -10.14629 | 10.21403 | 0.06773 |
| μ [Debye] | 0.53344 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90091057 | Eh |
| Final Single Point Energy | -1514.93169464 | |
| Nuclear Repulsion | 2693.75164613 | Eh |
| Dispersion correction | -0.030784067 | Eh |
Report data
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