GENERAL INFO
| Title: | Carbosulfan_CONF197_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386777 |
| 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 | 1.652863 |
| S1 | N6 | 1.718563 |
| O2 | C10 | 1.342751 |
| O2 | C7 | 1.450420 |
| O3 | C23 | 1.352427 |
| O3 | C14 | 1.371292 |
| O4 | C23 | 1.199879 |
| N5 | C18 | 1.459325 |
| N5 | C17 | 1.453726 |
| N6 | C26 | 1.454522 |
| N6 | C23 | 1.365829 |
| C7 | C8 | 1.548523 |
| C7 | C11 | 1.514665 |
| C7 | C12 | 1.521734 |
| C8 | H28 | 1.091406 |
| C8 | H27 | 1.094801 |
| C8 | C9 | 1.499559 |
| C9 | C10 | 1.383569 |
| C9 | C13 | 1.381543 |
| C10 | C14 | 1.383042 |
| C11 | H31 | 1.090499 |
| C11 | H30 | 1.090313 |
| C11 | H29 | 1.090810 |
| C12 | H32 | 1.090765 |
| C12 | H33 | 1.090953 |
| C12 | H34 | 1.090264 |
| C13 | H35 | 1.082426 |
| C13 | C15 | 1.391252 |
| C14 | C16 | 1.384727 |
| C15 | H36 | 1.081240 |
| C15 | C16 | 1.389571 |
| C16 | H37 | 1.082075 |
| C17 | H38 | 1.096179 |
| C17 | H39 | 1.091885 |
| C17 | C19 | 1.526639 |
| C18 | H41 | 1.090322 |
| C18 | H40 | 1.094843 |
| C18 | C20 | 1.523394 |
| C19 | H43 | 1.093522 |
| C19 | H42 | 1.094555 |
| C19 | C21 | 1.522574 |
| C20 | H45 | 1.095628 |
| C20 | C22 | 1.522532 |
| C20 | H44 | 1.094574 |
| C21 | C24 | 1.521686 |
| C21 | H46 | 1.094359 |
| C21 | H47 | 1.094400 |
| C22 | C25 | 1.521736 |
| C22 | H48 | 1.092575 |
| C22 | H49 | 1.094070 |
| C24 | H50 | 1.091470 |
| C24 | H51 | 1.089976 |
| C24 | H52 | 1.091651 |
| C25 | H55 | 1.090112 |
| C25 | H53 | 1.091625 |
| C25 | H54 | 1.091461 |
| C26 | H56 | 1.086297 |
| C26 | H57 | 1.088553 |
| C26 | H58 | 1.092020 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90117256 | Eh |
| Nuclear Repulsion | 2804.00499894 | Eh |
| Electronic Energy | -4318.90617150 | Eh |
| One Electron Energy | -7645.90937107 | Eh |
| Two Electron Energy | 3327.00319957 | Eh |
| Potential Energy | -3024.04230232 | Eh |
| Kinetic Energy | 1509.14112976 | Eh |
| Virial Ratio | 2.00381677 | |
| Dispersion correction | -0.034217295 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.56232 | 19.45276 | -0.10956 |
| y | -9.55403 | 8.81679 | -0.73724 |
| z | -30.10382 | 29.00632 | -1.09750 |
| μ [Debye] | 3.37210 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90117256 | Eh |
| Final Single Point Energy | -1514.93538986 | |
| Nuclear Repulsion | 2804.00499894 | Eh |
| Dispersion correction | -0.034217295 | Eh |
Report data
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