GENERAL INFO
| Title: | Carbosulfan_CONF740_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386681 |
| 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 | N6 | 1.718400 |
| S1 | N5 | 1.652279 |
| O2 | C7 | 1.449650 |
| O2 | C10 | 1.341885 |
| O3 | C23 | 1.352061 |
| O3 | C14 | 1.370303 |
| O4 | C23 | 1.198940 |
| N5 | C18 | 1.458916 |
| N5 | C17 | 1.452954 |
| N6 | C26 | 1.454637 |
| N6 | C23 | 1.366388 |
| C7 | C12 | 1.515534 |
| C7 | C11 | 1.521650 |
| C7 | C8 | 1.548978 |
| C8 | C9 | 1.499576 |
| C8 | H28 | 1.094248 |
| C8 | H27 | 1.091695 |
| C9 | C13 | 1.381729 |
| C9 | C10 | 1.383427 |
| C10 | C14 | 1.384199 |
| C11 | H31 | 1.091046 |
| C11 | H29 | 1.090881 |
| C11 | H30 | 1.091455 |
| C12 | H32 | 1.089907 |
| C12 | H33 | 1.090577 |
| C12 | H34 | 1.090939 |
| C13 | C15 | 1.390781 |
| C13 | H35 | 1.082425 |
| C14 | C16 | 1.384758 |
| C15 | H36 | 1.081213 |
| C15 | C16 | 1.389526 |
| C16 | H37 | 1.082094 |
| C17 | H38 | 1.096316 |
| C17 | H39 | 1.091811 |
| C17 | C19 | 1.526496 |
| C18 | C20 | 1.522964 |
| C18 | H41 | 1.090292 |
| C18 | H40 | 1.094806 |
| C19 | H42 | 1.094840 |
| C19 | C21 | 1.522797 |
| C19 | H43 | 1.093558 |
| C20 | H45 | 1.095636 |
| C20 | C22 | 1.522708 |
| C20 | H44 | 1.094666 |
| C21 | C24 | 1.521768 |
| C21 | H46 | 1.094476 |
| C21 | H47 | 1.094280 |
| C22 | H49 | 1.094007 |
| C22 | C25 | 1.521486 |
| C22 | H48 | 1.092607 |
| C24 | H52 | 1.091668 |
| C24 | H50 | 1.090005 |
| C24 | H51 | 1.091230 |
| C25 | H55 | 1.090076 |
| C25 | H53 | 1.091624 |
| C25 | H54 | 1.091418 |
| C26 | H56 | 1.088723 |
| C26 | H57 | 1.091770 |
| C26 | H58 | 1.086270 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90065324 | Eh |
| Nuclear Repulsion | 2806.85059607 | Eh |
| Electronic Energy | -4321.75124930 | Eh |
| One Electron Energy | -7651.48502725 | Eh |
| Two Electron Energy | 3329.73377795 | Eh |
| Potential Energy | -3024.03941880 | Eh |
| Kinetic Energy | 1509.13876557 | Eh |
| Virial Ratio | 2.00381800 | |
| Dispersion correction | -0.034371146 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.54010 | 19.44187 | -0.09824 |
| y | -8.95660 | 8.26413 | -0.69247 |
| z | -32.68154 | 31.38936 | -1.29218 |
| μ [Debye] | 3.73470 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90065324 | Eh |
| Final Single Point Energy | -1514.93502438 | |
| Nuclear Repulsion | 2806.85059607 | Eh |
| Dispersion correction | -0.034371146 | Eh |
Report data
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