GENERAL INFO
| Title: | Carbosulfan_CONF126_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386818 |
| 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 | 1.645668 |
| S1 | N6 | 1.719442 |
| O2 | C10 | 1.341916 |
| O2 | C7 | 1.450212 |
| O3 | C23 | 1.352650 |
| O3 | C14 | 1.371544 |
| O4 | C23 | 1.199812 |
| N5 | C17 | 1.453119 |
| N5 | C18 | 1.456961 |
| N6 | C26 | 1.454275 |
| N6 | C23 | 1.365901 |
| C7 | C8 | 1.548424 |
| C7 | C11 | 1.514343 |
| C7 | C12 | 1.521614 |
| C8 | H28 | 1.091297 |
| C8 | H27 | 1.094871 |
| C8 | C9 | 1.499961 |
| C9 | C10 | 1.384394 |
| C9 | C13 | 1.381239 |
| C10 | C14 | 1.382302 |
| C11 | H30 | 1.090365 |
| C11 | H29 | 1.090331 |
| C11 | H31 | 1.090811 |
| C12 | H33 | 1.090802 |
| C12 | H34 | 1.090918 |
| C12 | H32 | 1.090321 |
| C13 | H35 | 1.082435 |
| C13 | C15 | 1.391552 |
| C14 | C16 | 1.385056 |
| C15 | C16 | 1.389173 |
| C15 | H36 | 1.081262 |
| C16 | H37 | 1.082122 |
| C17 | H39 | 1.093448 |
| C17 | H38 | 1.093647 |
| C17 | C19 | 1.524151 |
| C18 | H40 | 1.094687 |
| C18 | C20 | 1.525306 |
| C18 | H41 | 1.088173 |
| C19 | C21 | 1.522101 |
| C19 | H43 | 1.095408 |
| C19 | H42 | 1.092685 |
| C20 | C22 | 1.522460 |
| C20 | H45 | 1.095689 |
| C20 | H44 | 1.094978 |
| C21 | H46 | 1.092237 |
| C21 | H47 | 1.095137 |
| C21 | C24 | 1.521980 |
| C22 | C25 | 1.521525 |
| C22 | H48 | 1.092812 |
| C22 | H49 | 1.094059 |
| C24 | H52 | 1.091544 |
| C24 | H51 | 1.091292 |
| C24 | H50 | 1.090827 |
| C25 | H55 | 1.090205 |
| C25 | H54 | 1.091301 |
| C25 | H53 | 1.091451 |
| C26 | H57 | 1.086252 |
| C26 | H56 | 1.091036 |
| C26 | H58 | 1.089413 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.89955949 | Eh |
| Nuclear Repulsion | 2813.21587639 | Eh |
| Electronic Energy | -4328.11543588 | Eh |
| One Electron Energy | -7664.53915925 | Eh |
| Two Electron Energy | 3336.42372336 | Eh |
| Potential Energy | -3024.04378970 | Eh |
| Kinetic Energy | 1509.14423021 | Eh |
| Virial Ratio | 2.00381364 | |
| Dispersion correction | -0.034585053 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.28791 | 17.16014 | -0.12777 |
| y | -5.76979 | 5.17703 | -0.59277 |
| z | -23.07253 | 22.04685 | -1.02568 |
| μ [Debye] | 3.02860 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.89955949 | Eh |
| Final Single Point Energy | -1514.93414454 | |
| Nuclear Repulsion | 2813.21587639 | Eh |
| Dispersion correction | -0.034585053 | Eh |
Report data
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