GENERAL INFO
| Title: | Carbosulfan_CONF893_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386656 |
| 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 | 1.649743 |
| S1 | N6 | 1.720084 |
| O2 | C10 | 1.342482 |
| O2 | C7 | 1.451099 |
| O3 | C14 | 1.371659 |
| O3 | C23 | 1.352425 |
| O4 | C23 | 1.199869 |
| N5 | C17 | 1.454209 |
| N5 | C18 | 1.461170 |
| N6 | C23 | 1.366696 |
| N6 | C26 | 1.454949 |
| C7 | C8 | 1.548168 |
| C7 | C11 | 1.514147 |
| C7 | C12 | 1.520871 |
| C8 | H28 | 1.091339 |
| C8 | H27 | 1.094689 |
| C8 | C9 | 1.499672 |
| C9 | C10 | 1.384094 |
| C9 | C13 | 1.381278 |
| C10 | C14 | 1.382182 |
| C11 | H30 | 1.090287 |
| C11 | H29 | 1.090372 |
| C11 | H31 | 1.090639 |
| C12 | H32 | 1.090744 |
| C12 | H33 | 1.090901 |
| C12 | H34 | 1.090033 |
| C13 | H35 | 1.082460 |
| C13 | C15 | 1.391325 |
| C14 | C16 | 1.384976 |
| C15 | C16 | 1.389266 |
| C15 | H36 | 1.081233 |
| C16 | H37 | 1.082022 |
| C17 | H38 | 1.093384 |
| C17 | H39 | 1.092765 |
| C17 | C19 | 1.526278 |
| C18 | C20 | 1.520620 |
| C18 | H40 | 1.093267 |
| C18 | H41 | 1.093247 |
| C19 | H43 | 1.095710 |
| C19 | H42 | 1.091300 |
| C19 | C21 | 1.524820 |
| C20 | H45 | 1.094714 |
| C20 | H44 | 1.091795 |
| C20 | C22 | 1.522048 |
| C21 | C24 | 1.522834 |
| C21 | H46 | 1.093515 |
| C21 | H47 | 1.092767 |
| C22 | H49 | 1.092351 |
| C22 | H48 | 1.094921 |
| C22 | C25 | 1.521438 |
| C24 | H51 | 1.090317 |
| C24 | H52 | 1.091594 |
| C24 | H50 | 1.090373 |
| C25 | H54 | 1.090183 |
| C25 | H53 | 1.091011 |
| C25 | H55 | 1.091260 |
| C26 | H56 | 1.089617 |
| C26 | H58 | 1.086186 |
| C26 | H57 | 1.090647 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.89855532 | Eh |
| Nuclear Repulsion | 2833.58618968 | Eh |
| Electronic Energy | -4348.48474500 | Eh |
| One Electron Energy | -7705.27864439 | Eh |
| Two Electron Energy | 3356.79389938 | Eh |
| Potential Energy | -3024.04463050 | Eh |
| Kinetic Energy | 1509.14607519 | Eh |
| Virial Ratio | 2.00381175 | |
| Dispersion correction | -0.035112987 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.24809 | 15.05460 | -0.19349 |
| y | -8.32724 | 7.50160 | -0.82564 |
| z | -22.75764 | 21.88067 | -0.87697 |
| μ [Debye] | 3.10079 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.89855532 | Eh |
| Final Single Point Energy | -1514.93366831 | |
| Nuclear Repulsion | 2833.58618968 | Eh |
| Dispersion correction | -0.035112987 | Eh |
Report data
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