GENERAL INFO
| Title: | Carbosulfan_CONF987_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386646 |
| 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 | 1.662124 |
| S1 | N6 | 1.715144 |
| O2 | C7 | 1.450655 |
| O2 | C10 | 1.341972 |
| O3 | C14 | 1.371784 |
| O3 | C23 | 1.349976 |
| O4 | C23 | 1.198943 |
| N5 | C18 | 1.459968 |
| N5 | C17 | 1.456483 |
| N6 | C23 | 1.369948 |
| N6 | C26 | 1.454361 |
| C7 | C8 | 1.548283 |
| C7 | C12 | 1.514994 |
| C7 | C11 | 1.521451 |
| C8 | C9 | 1.498521 |
| C8 | H28 | 1.094379 |
| C8 | H27 | 1.091634 |
| C9 | C13 | 1.380830 |
| C9 | C10 | 1.384740 |
| C10 | C14 | 1.382806 |
| C11 | H29 | 1.091386 |
| C11 | H31 | 1.090949 |
| C11 | H30 | 1.090559 |
| C12 | H32 | 1.089981 |
| C12 | H34 | 1.090504 |
| C12 | H33 | 1.090504 |
| C13 | H35 | 1.082429 |
| C13 | C15 | 1.390861 |
| C14 | C16 | 1.385236 |
| C15 | C16 | 1.388446 |
| C15 | H36 | 1.081138 |
| C16 | H37 | 1.082122 |
| C17 | H39 | 1.099793 |
| C17 | C19 | 1.523451 |
| C17 | H38 | 1.091267 |
| C18 | H41 | 1.096243 |
| C18 | H40 | 1.093205 |
| C18 | C20 | 1.517700 |
| C19 | C21 | 1.523415 |
| C19 | H43 | 1.094155 |
| C19 | H42 | 1.093486 |
| C20 | C22 | 1.522256 |
| C20 | H44 | 1.091454 |
| C20 | H45 | 1.094322 |
| C21 | C24 | 1.521524 |
| C21 | H47 | 1.094284 |
| C21 | H46 | 1.094232 |
| C22 | C25 | 1.521658 |
| C22 | H49 | 1.092071 |
| C22 | H48 | 1.095088 |
| C24 | H51 | 1.089982 |
| C24 | H52 | 1.091098 |
| C24 | H50 | 1.091028 |
| C25 | H55 | 1.091200 |
| C25 | H54 | 1.091666 |
| C25 | H53 | 1.090206 |
| C26 | H58 | 1.088207 |
| C26 | H57 | 1.086944 |
| C26 | H56 | 1.091443 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90153092 | Eh |
| Nuclear Repulsion | 2743.56831017 | Eh |
| Electronic Energy | -4258.46984109 | Eh |
| One Electron Energy | -7525.12705082 | Eh |
| Two Electron Energy | 3266.65720974 | Eh |
| Potential Energy | -3024.05582993 | Eh |
| Kinetic Energy | 1509.15429901 | Eh |
| Virial Ratio | 2.00380825 | |
| Dispersion correction | -0.031774046 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.90838 | 23.73667 | -0.17171 |
| y | -9.57863 | 8.72947 | -0.84916 |
| z | -29.41856 | 28.49602 | -0.92253 |
| μ [Debye] | 3.21679 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90153092 | Eh |
| Final Single Point Energy | -1514.93330497 | |
| Nuclear Repulsion | 2743.56831017 | Eh |
| Dispersion correction | -0.031774046 | Eh |
Report data
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