GENERAL INFO
| Title: | Carbosulfan_CONF607_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386699 |
| 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 | 1.645326 |
| S1 | N6 | 1.718740 |
| O2 | C10 | 1.342129 |
| O2 | C7 | 1.450301 |
| O3 | C14 | 1.371255 |
| O3 | C23 | 1.352825 |
| O4 | C23 | 1.199637 |
| N5 | C18 | 1.452199 |
| N5 | C17 | 1.456762 |
| N6 | C26 | 1.453505 |
| N6 | C23 | 1.366808 |
| C7 | C8 | 1.548265 |
| C7 | C12 | 1.514980 |
| C7 | C11 | 1.521735 |
| C8 | H27 | 1.091503 |
| C8 | H28 | 1.094948 |
| C8 | C9 | 1.499891 |
| C9 | C10 | 1.383573 |
| C9 | C13 | 1.381564 |
| C10 | C14 | 1.382266 |
| C11 | H29 | 1.090825 |
| C11 | H31 | 1.090853 |
| C11 | H30 | 1.090512 |
| C12 | H34 | 1.090987 |
| C12 | H33 | 1.090372 |
| C12 | H32 | 1.090892 |
| C13 | H35 | 1.082428 |
| C13 | C15 | 1.391374 |
| C14 | C16 | 1.384729 |
| C15 | H36 | 1.081266 |
| C15 | C16 | 1.389338 |
| C16 | H37 | 1.081999 |
| C17 | C19 | 1.523207 |
| C17 | H39 | 1.092613 |
| C17 | H38 | 1.088084 |
| C18 | H40 | 1.093162 |
| C18 | C20 | 1.524903 |
| C18 | H41 | 1.094236 |
| C19 | C21 | 1.526098 |
| C19 | H42 | 1.093511 |
| C19 | H43 | 1.095674 |
| C20 | H45 | 1.093057 |
| C20 | H44 | 1.095428 |
| C20 | C22 | 1.522635 |
| C21 | H47 | 1.094159 |
| C21 | H46 | 1.092568 |
| C21 | C24 | 1.523986 |
| C22 | C25 | 1.522593 |
| C22 | H49 | 1.095317 |
| C22 | H48 | 1.092746 |
| C24 | H52 | 1.090968 |
| C24 | H50 | 1.091748 |
| C24 | H51 | 1.090119 |
| C25 | H54 | 1.090946 |
| C25 | H55 | 1.091448 |
| C25 | H53 | 1.091246 |
| C26 | H57 | 1.086363 |
| C26 | H58 | 1.091223 |
| C26 | H56 | 1.089292 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.89846066 | Eh |
| Nuclear Repulsion | 2843.77003357 | Eh |
| Electronic Energy | -4358.66849422 | Eh |
| One Electron Energy | -7725.52881421 | Eh |
| Two Electron Energy | 3366.86031999 | Eh |
| Potential Energy | -3024.04060228 | Eh |
| Kinetic Energy | 1509.14214162 | Eh |
| Virial Ratio | 2.00381430 | |
| Dispersion correction | -0.035502507 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.61420 | 8.41560 | -0.19860 |
| y | -5.93012 | 5.25182 | -0.67829 |
| z | -31.73955 | 30.64097 | -1.09857 |
| μ [Debye] | 3.32032 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.89846066 | Eh |
| Final Single Point Energy | -1514.93396316 | |
| Nuclear Repulsion | 2843.77003357 | Eh |
| Dispersion correction | -0.035502507 | Eh |
Report data
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