GENERAL INFO
| Title: | Carbosulfan_CONF12_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386819 |
| 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 | 1.653150 |
| S1 | N6 | 1.725103 |
| O2 | C10 | 1.342385 |
| O2 | C7 | 1.450519 |
| O3 | C14 | 1.368892 |
| O3 | C23 | 1.353006 |
| O4 | C23 | 1.199730 |
| N5 | C18 | 1.460782 |
| N5 | C17 | 1.453130 |
| N6 | C23 | 1.365559 |
| N6 | C26 | 1.452660 |
| C7 | C8 | 1.548767 |
| C7 | C11 | 1.515305 |
| C7 | C12 | 1.521235 |
| C8 | H27 | 1.094830 |
| C8 | H28 | 1.091437 |
| C8 | C9 | 1.499155 |
| C9 | C13 | 1.381637 |
| C9 | C10 | 1.383195 |
| C10 | C14 | 1.382812 |
| C11 | H31 | 1.091015 |
| C11 | H30 | 1.090420 |
| C11 | H29 | 1.091114 |
| C12 | H33 | 1.090877 |
| C12 | H34 | 1.090978 |
| C12 | H32 | 1.089999 |
| C13 | C15 | 1.391071 |
| C13 | H35 | 1.082392 |
| C14 | C16 | 1.384825 |
| C15 | C16 | 1.389469 |
| C15 | H36 | 1.081254 |
| C16 | H37 | 1.082155 |
| C17 | H38 | 1.096695 |
| C17 | H39 | 1.092396 |
| C17 | C19 | 1.527183 |
| C18 | C20 | 1.520116 |
| C18 | H41 | 1.092934 |
| C18 | H40 | 1.095974 |
| C19 | H43 | 1.093232 |
| C19 | H42 | 1.094334 |
| C19 | C21 | 1.522879 |
| C20 | H44 | 1.093309 |
| C20 | H45 | 1.091548 |
| C20 | C22 | 1.527919 |
| C21 | C24 | 1.521802 |
| C21 | H46 | 1.094406 |
| C21 | H47 | 1.094524 |
| C22 | H48 | 1.094842 |
| C22 | C25 | 1.524064 |
| C22 | H49 | 1.092744 |
| C24 | H51 | 1.091666 |
| C24 | H52 | 1.090142 |
| C24 | H50 | 1.091211 |
| C25 | H54 | 1.091048 |
| C25 | H55 | 1.090416 |
| C25 | H53 | 1.090869 |
| C26 | H56 | 1.089508 |
| C26 | H57 | 1.090291 |
| C26 | H58 | 1.085987 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.89986417 | Eh |
| Nuclear Repulsion | 2861.38104931 | Eh |
| Electronic Energy | -4376.28091348 | Eh |
| One Electron Energy | -7760.75184339 | Eh |
| Two Electron Energy | 3384.47092991 | Eh |
| Potential Energy | -3024.03906470 | Eh |
| Kinetic Energy | 1509.13920053 | Eh |
| Virial Ratio | 2.00381719 | |
| Dispersion correction | -0.036357347 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.10720 | 12.02743 | -0.07977 |
| y | -16.04986 | 15.27144 | -0.77841 |
| z | -22.99360 | 21.92283 | -1.07077 |
| μ [Debye] | 3.37097 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.89986417 | Eh |
| Final Single Point Energy | -1514.93622152 | |
| Nuclear Repulsion | 2861.38104931 | Eh |
| Dispersion correction | -0.036357347 | Eh |
Report data
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