GENERAL INFO
| Title: | Carbosulfan_CONF135_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386811 |
| 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 | 1.660109 |
| S1 | N6 | 1.712412 |
| O2 | C7 | 1.450946 |
| O2 | C10 | 1.342072 |
| O3 | C23 | 1.350860 |
| O3 | C14 | 1.372314 |
| O4 | C23 | 1.199402 |
| N5 | C18 | 1.456721 |
| N5 | C17 | 1.459653 |
| N6 | C23 | 1.369194 |
| N6 | C26 | 1.454858 |
| C7 | C12 | 1.515190 |
| C7 | C11 | 1.521343 |
| C7 | C8 | 1.548286 |
| C8 | C9 | 1.498717 |
| C8 | H28 | 1.094704 |
| C8 | H27 | 1.091510 |
| C9 | C13 | 1.380836 |
| C9 | C10 | 1.384747 |
| C10 | C14 | 1.382467 |
| C11 | H29 | 1.090008 |
| C11 | H31 | 1.090957 |
| C11 | H30 | 1.090995 |
| C12 | H32 | 1.090513 |
| C12 | H34 | 1.090477 |
| C12 | H33 | 1.090786 |
| C13 | H35 | 1.082453 |
| C13 | C15 | 1.391038 |
| C14 | C16 | 1.385233 |
| C15 | H36 | 1.081167 |
| C15 | C16 | 1.388278 |
| C16 | H37 | 1.082199 |
| C17 | H39 | 1.091721 |
| C17 | H38 | 1.097712 |
| C17 | C19 | 1.520242 |
| C18 | H41 | 1.090482 |
| C18 | H40 | 1.098673 |
| C18 | C20 | 1.526245 |
| C19 | H42 | 1.091340 |
| C19 | C21 | 1.525395 |
| C19 | H43 | 1.094719 |
| C20 | H45 | 1.093589 |
| C20 | C22 | 1.525068 |
| C20 | H44 | 1.094871 |
| C21 | H46 | 1.092517 |
| C21 | H47 | 1.092880 |
| C21 | C24 | 1.523557 |
| C22 | C25 | 1.522219 |
| C22 | H49 | 1.092352 |
| C22 | H48 | 1.092940 |
| C24 | H50 | 1.090526 |
| C24 | H51 | 1.090989 |
| C24 | H52 | 1.091946 |
| C25 | H54 | 1.090705 |
| C25 | H55 | 1.090061 |
| C25 | H53 | 1.092082 |
| C26 | H58 | 1.091335 |
| C26 | H57 | 1.086661 |
| C26 | H56 | 1.088396 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90109203 | Eh |
| Nuclear Repulsion | 2786.84835873 | Eh |
| Electronic Energy | -4301.74945076 | Eh |
| One Electron Energy | -7611.79993787 | Eh |
| Two Electron Energy | 3310.05048711 | Eh |
| Potential Energy | -3024.04810644 | Eh |
| Kinetic Energy | 1509.14701441 | Eh |
| Virial Ratio | 2.00381280 | |
| Dispersion correction | -0.033737904 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.41167 | 24.07631 | -0.33536 |
| y | -3.67666 | 2.92465 | -0.75201 |
| z | -21.84459 | 21.11722 | -0.72736 |
| μ [Debye] | 2.79256 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90109203 | Eh |
| Final Single Point Energy | -1514.93482993 | |
| Nuclear Repulsion | 2786.84835873 | Eh |
| Dispersion correction | -0.033737904 | Eh |
Report data
This HTML file
