GENERAL INFO
| Title: | Carbosulfan_CONF4_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386736 |
| 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 | 1.721443 |
| S1 | N5 | 1.655007 |
| O2 | C7 | 1.450225 |
| O2 | C10 | 1.342031 |
| O3 | C14 | 1.369615 |
| O3 | C23 | 1.352545 |
| O4 | C23 | 1.199447 |
| N5 | C18 | 1.453511 |
| N5 | C17 | 1.461161 |
| N6 | C23 | 1.366323 |
| N6 | C26 | 1.454557 |
| C7 | C11 | 1.515262 |
| C7 | C8 | 1.548869 |
| C7 | C12 | 1.521008 |
| C8 | C9 | 1.499912 |
| C8 | H27 | 1.094719 |
| C8 | H28 | 1.091460 |
| C9 | C10 | 1.383734 |
| C9 | C13 | 1.381610 |
| C10 | C14 | 1.383662 |
| C11 | H31 | 1.090527 |
| C11 | H30 | 1.090335 |
| C11 | H29 | 1.091051 |
| C12 | H32 | 1.090850 |
| C12 | H33 | 1.090946 |
| C12 | H34 | 1.090000 |
| C13 | C15 | 1.391125 |
| C13 | H35 | 1.082421 |
| C14 | C16 | 1.385059 |
| C15 | C16 | 1.389476 |
| C15 | H36 | 1.081220 |
| C16 | H37 | 1.082044 |
| C17 | H39 | 1.093757 |
| C17 | H38 | 1.095403 |
| C17 | C19 | 1.518653 |
| C18 | H41 | 1.092364 |
| C18 | H40 | 1.096474 |
| C18 | C20 | 1.526340 |
| C19 | H42 | 1.094183 |
| C19 | H43 | 1.091146 |
| C19 | C21 | 1.524331 |
| C20 | H44 | 1.094418 |
| C20 | C22 | 1.522725 |
| C20 | H45 | 1.092736 |
| C21 | H46 | 1.094787 |
| C21 | H47 | 1.094368 |
| C21 | C24 | 1.521501 |
| C22 | C25 | 1.521720 |
| C22 | H49 | 1.094299 |
| C22 | H48 | 1.094371 |
| C24 | H50 | 1.090962 |
| C24 | H51 | 1.091191 |
| C24 | H52 | 1.090123 |
| C25 | H53 | 1.091287 |
| C25 | H54 | 1.091604 |
| C25 | H55 | 1.090030 |
| C26 | H56 | 1.089810 |
| C26 | H58 | 1.086377 |
| C26 | H57 | 1.091137 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90178080 | Eh |
| Nuclear Repulsion | 2841.23389323 | Eh |
| Electronic Energy | -4356.13567403 | Eh |
| One Electron Energy | -7720.41584075 | Eh |
| Two Electron Energy | 3364.28016672 | Eh |
| Potential Energy | -3024.04122285 | Eh |
| Kinetic Energy | 1509.13944205 | Eh |
| Virial Ratio | 2.00381829 | |
| Dispersion correction | -0.034861363 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.29653 | 14.06729 | -0.22923 |
| y | -15.12252 | 14.15886 | -0.96366 |
| z | -19.69338 | 18.75855 | -0.93483 |
| μ [Debye] | 3.46197 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.9017808 | Eh |
| Final Single Point Energy | -1514.93664217 | |
| Nuclear Repulsion | 2841.23389323 | Eh |
| Dispersion correction | -0.034861363 | Eh |
Report data
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