GENERAL INFO
| Title: | Carbosulfan_CONF156_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386799 |
| 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 | 1.654283 |
| S1 | N6 | 1.720299 |
| O2 | C10 | 1.343778 |
| O2 | C7 | 1.451133 |
| O3 | C14 | 1.369408 |
| O3 | C23 | 1.352569 |
| O4 | C23 | 1.199218 |
| N5 | C17 | 1.454244 |
| N5 | C18 | 1.460274 |
| N6 | C23 | 1.365936 |
| N6 | C26 | 1.453875 |
| C7 | C8 | 1.547205 |
| C7 | C11 | 1.514437 |
| C7 | C12 | 1.521569 |
| C8 | H27 | 1.094948 |
| C8 | H28 | 1.091243 |
| C8 | C9 | 1.499874 |
| C9 | C10 | 1.384261 |
| C9 | C13 | 1.381312 |
| C10 | C14 | 1.383953 |
| C11 | H29 | 1.090837 |
| C11 | H31 | 1.090301 |
| C11 | H30 | 1.090719 |
| C12 | H33 | 1.090681 |
| C12 | H34 | 1.090881 |
| C12 | H32 | 1.089904 |
| C13 | H35 | 1.082335 |
| C13 | C15 | 1.391046 |
| C14 | C16 | 1.385251 |
| C15 | C16 | 1.389142 |
| C15 | H36 | 1.081195 |
| C16 | H37 | 1.082099 |
| C17 | H38 | 1.095389 |
| C17 | H39 | 1.091965 |
| C17 | C19 | 1.527070 |
| C18 | H41 | 1.090765 |
| C18 | C20 | 1.522947 |
| C18 | H40 | 1.093585 |
| C19 | H43 | 1.093360 |
| C19 | H42 | 1.094822 |
| C19 | C21 | 1.522842 |
| C20 | H45 | 1.093287 |
| C20 | H44 | 1.095219 |
| C20 | C22 | 1.526961 |
| C21 | C24 | 1.521572 |
| C21 | H46 | 1.094503 |
| C21 | H47 | 1.094380 |
| C22 | H49 | 1.094008 |
| C22 | H48 | 1.092716 |
| C22 | C25 | 1.524108 |
| C24 | H52 | 1.091462 |
| C24 | H50 | 1.090052 |
| C24 | H51 | 1.091546 |
| C25 | H53 | 1.090409 |
| C25 | H54 | 1.090144 |
| C25 | H55 | 1.092517 |
| C26 | H58 | 1.088733 |
| C26 | H57 | 1.086732 |
| C26 | H56 | 1.092695 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.89983863 | Eh |
| Nuclear Repulsion | 2853.26503485 | Eh |
| Electronic Energy | -4368.16487348 | Eh |
| One Electron Energy | -7744.38022791 | Eh |
| Two Electron Energy | 3376.21535444 | Eh |
| Potential Energy | -3024.03682079 | Eh |
| Kinetic Energy | 1509.13698216 | Eh |
| Virial Ratio | 2.00381864 | |
| Dispersion correction | -0.036224309 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.25690 | 13.21016 | -0.04674 |
| y | -15.83135 | 15.17983 | -0.65152 |
| z | -29.28941 | 28.05795 | -1.23146 |
| μ [Debye] | 3.54319 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.89983863 | Eh |
| Final Single Point Energy | -1514.93606294 | |
| Nuclear Repulsion | 2853.26503485 | Eh |
| Dispersion correction | -0.036224309 | Eh |
Report data
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