GENERAL INFO
| Title: | Carbosulfan_CONF353_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386743 |
| 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 | 1.645924 |
| S1 | N6 | 1.718532 |
| O2 | C7 | 1.450295 |
| O2 | C10 | 1.342472 |
| O3 | C14 | 1.372254 |
| O3 | C23 | 1.351574 |
| O4 | C23 | 1.199370 |
| N5 | C17 | 1.452386 |
| N5 | C18 | 1.457242 |
| N6 | C26 | 1.454468 |
| N6 | C23 | 1.366260 |
| C7 | C8 | 1.547729 |
| C7 | C11 | 1.522049 |
| C7 | C12 | 1.514480 |
| C8 | C9 | 1.499171 |
| C8 | H28 | 1.094691 |
| C8 | H27 | 1.091659 |
| C9 | C13 | 1.380891 |
| C9 | C10 | 1.384761 |
| C10 | C14 | 1.382035 |
| C11 | H31 | 1.091359 |
| C11 | H30 | 1.090809 |
| C11 | H29 | 1.090551 |
| C12 | H33 | 1.090455 |
| C12 | H32 | 1.090084 |
| C12 | H34 | 1.090901 |
| C13 | H35 | 1.082432 |
| C13 | C15 | 1.391556 |
| C14 | C16 | 1.385155 |
| C15 | C16 | 1.388635 |
| C15 | H36 | 1.081178 |
| C16 | H37 | 1.082042 |
| C17 | H39 | 1.093253 |
| C17 | C19 | 1.524711 |
| C17 | H38 | 1.093677 |
| C18 | C20 | 1.525472 |
| C18 | H40 | 1.094377 |
| C18 | H41 | 1.088251 |
| C19 | C21 | 1.522438 |
| C19 | H43 | 1.095374 |
| C19 | H42 | 1.092511 |
| C20 | C22 | 1.522245 |
| C20 | H45 | 1.095384 |
| C20 | H44 | 1.095346 |
| C21 | H47 | 1.095614 |
| C21 | H46 | 1.091872 |
| C21 | C24 | 1.521804 |
| C22 | C25 | 1.521940 |
| C22 | H48 | 1.092694 |
| C22 | H49 | 1.094135 |
| C24 | H50 | 1.091345 |
| C24 | H51 | 1.091310 |
| C24 | H52 | 1.090205 |
| C25 | H55 | 1.090119 |
| C25 | H53 | 1.091417 |
| C25 | H54 | 1.091382 |
| C26 | H58 | 1.086396 |
| C26 | H56 | 1.089639 |
| C26 | H57 | 1.090852 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.89862869 | Eh |
| Nuclear Repulsion | 2815.02277272 | Eh |
| Electronic Energy | -4329.92140140 | Eh |
| One Electron Energy | -7668.01992827 | Eh |
| Two Electron Energy | 3338.09852686 | Eh |
| Potential Energy | -3024.04491540 | Eh |
| Kinetic Energy | 1509.14628671 | Eh |
| Virial Ratio | 2.00381165 | |
| Dispersion correction | -0.034746732 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.45521 | 16.46307 | 0.00786 |
| y | -6.96436 | 6.32059 | -0.64377 |
| z | -27.06697 | 25.82754 | -1.23943 |
| μ [Debye] | 3.55006 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.89862869 | Eh |
| Final Single Point Energy | -1514.93337542 | |
| Nuclear Repulsion | 2815.02277272 | Eh |
| Dispersion correction | -0.034746732 | Eh |
Report data
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