GENERAL INFO
| Title: | Carbosulfan_CONF1980_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386775 |
| 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 | 1.666574 |
| S1 | N6 | 1.712302 |
| O2 | C10 | 1.338629 |
| O2 | C7 | 1.449812 |
| O3 | C23 | 1.349109 |
| O3 | C14 | 1.373153 |
| O4 | C23 | 1.199312 |
| N5 | C17 | 1.460067 |
| N5 | C18 | 1.457053 |
| N6 | C26 | 1.455865 |
| N6 | C23 | 1.369636 |
| C7 | C12 | 1.521352 |
| C7 | C11 | 1.514756 |
| C7 | C8 | 1.548473 |
| C8 | H28 | 1.091468 |
| C8 | C9 | 1.499024 |
| C8 | H27 | 1.094671 |
| C9 | C10 | 1.385848 |
| C9 | C13 | 1.380711 |
| C10 | C14 | 1.382874 |
| C11 | H29 | 1.090383 |
| C11 | H31 | 1.090234 |
| C11 | H30 | 1.090310 |
| C12 | H34 | 1.091054 |
| C12 | H33 | 1.090852 |
| C12 | H32 | 1.089865 |
| C13 | H35 | 1.082472 |
| C13 | C15 | 1.391184 |
| C14 | C16 | 1.385501 |
| C15 | C16 | 1.388585 |
| C15 | H36 | 1.081251 |
| C16 | H37 | 1.082691 |
| C17 | H39 | 1.093926 |
| C17 | C19 | 1.520097 |
| C17 | H38 | 1.097917 |
| C18 | C20 | 1.519498 |
| C18 | H41 | 1.099714 |
| C18 | H40 | 1.093458 |
| C19 | H43 | 1.091546 |
| C19 | H42 | 1.095183 |
| C19 | C21 | 1.522770 |
| C20 | C22 | 1.524182 |
| C20 | H44 | 1.093779 |
| C20 | H45 | 1.092793 |
| C21 | C24 | 1.521767 |
| C21 | H46 | 1.094880 |
| C21 | H47 | 1.091950 |
| C22 | H49 | 1.094457 |
| C22 | C25 | 1.521643 |
| C22 | H48 | 1.094512 |
| C24 | H52 | 1.091075 |
| C24 | H51 | 1.090197 |
| C24 | H50 | 1.091412 |
| C25 | H54 | 1.091056 |
| C25 | H55 | 1.090086 |
| C25 | H53 | 1.091131 |
| C26 | H58 | 1.088931 |
| C26 | H57 | 1.090591 |
| C26 | H56 | 1.085582 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90106098 | Eh |
| Nuclear Repulsion | 2683.98548411 | Eh |
| Electronic Energy | -4198.88654510 | Eh |
| One Electron Energy | -7406.11794580 | Eh |
| Two Electron Energy | 3207.23140071 | Eh |
| Potential Energy | -3024.04915802 | Eh |
| Kinetic Energy | 1509.14809704 | Eh |
| Virial Ratio | 2.00381206 | |
| Dispersion correction | -0.029912723 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.28725 | 19.34279 | 0.05554 |
| y | 14.81149 | -14.71697 | 0.09452 |
| z | -5.62465 | 5.55188 | -0.07277 |
| μ [Debye] | 0.33445 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90106098 | Eh |
| Final Single Point Energy | -1514.93097371 | |
| Nuclear Repulsion | 2683.98548411 | Eh |
| Dispersion correction | -0.029912723 | Eh |
Report data
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