GENERAL INFO
| Title: | Carbosulfan_CONF302_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386752 |
| 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 | 1.649436 |
| S1 | N6 | 1.721721 |
| O2 | C7 | 1.451713 |
| O2 | C10 | 1.342616 |
| O3 | C14 | 1.371909 |
| O3 | C23 | 1.350878 |
| O4 | C23 | 1.199416 |
| N5 | C17 | 1.454978 |
| N5 | C18 | 1.456022 |
| N6 | C23 | 1.368570 |
| N6 | C26 | 1.455439 |
| C7 | C8 | 1.546144 |
| C7 | C11 | 1.513940 |
| C7 | C12 | 1.521949 |
| C8 | C9 | 1.499684 |
| C8 | H28 | 1.091237 |
| C8 | H27 | 1.095118 |
| C9 | C10 | 1.387090 |
| C9 | C13 | 1.379898 |
| C10 | C14 | 1.384062 |
| C11 | H30 | 1.090253 |
| C11 | H31 | 1.090307 |
| C11 | H29 | 1.090372 |
| C12 | H34 | 1.090532 |
| C12 | H33 | 1.089482 |
| C12 | H32 | 1.091015 |
| C13 | H35 | 1.082422 |
| C13 | C15 | 1.391562 |
| C14 | C16 | 1.386925 |
| C15 | H36 | 1.081235 |
| C15 | C16 | 1.387663 |
| C16 | H37 | 1.082245 |
| C17 | H39 | 1.094715 |
| C17 | C19 | 1.520200 |
| C17 | H38 | 1.098275 |
| C18 | H40 | 1.090387 |
| C18 | H41 | 1.096820 |
| C18 | C20 | 1.524933 |
| C19 | H42 | 1.092999 |
| C19 | H43 | 1.093692 |
| C19 | C21 | 1.524099 |
| C20 | H44 | 1.091397 |
| C20 | H45 | 1.095139 |
| C20 | C22 | 1.524029 |
| C21 | C24 | 1.521787 |
| C21 | H46 | 1.094365 |
| C21 | H47 | 1.094159 |
| C22 | H49 | 1.093945 |
| C22 | C25 | 1.520875 |
| C22 | H48 | 1.094894 |
| C24 | H51 | 1.090983 |
| C24 | H52 | 1.091046 |
| C24 | H50 | 1.090020 |
| C25 | H54 | 1.091418 |
| C25 | H53 | 1.090388 |
| C25 | H55 | 1.090135 |
| C26 | H56 | 1.089124 |
| C26 | H57 | 1.086161 |
| C26 | H58 | 1.090813 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90021783 | Eh |
| Nuclear Repulsion | 2753.19132744 | Eh |
| Electronic Energy | -4268.09154527 | Eh |
| One Electron Energy | -7544.55227137 | Eh |
| Two Electron Energy | 3276.46072610 | Eh |
| Potential Energy | -3024.04046432 | Eh |
| Kinetic Energy | 1509.14024650 | Eh |
| Virial Ratio | 2.00381672 | |
| Dispersion correction | -0.032459492 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.57035 | 17.63280 | 0.06245 |
| y | -8.99365 | 8.62313 | -0.37052 |
| z | -24.01004 | 23.06427 | -0.94577 |
| μ [Debye] | 2.58673 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90021783 | Eh |
| Final Single Point Energy | -1514.93267732 | |
| Nuclear Repulsion | 2753.19132744 | Eh |
| Dispersion correction | -0.032459492 | Eh |
Report data
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