GENERAL INFO
| Title: | Carbosulfan_CONF558_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386704 |
| 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 | 1.649811 |
| S1 | N6 | 1.720161 |
| O2 | C10 | 1.342704 |
| O2 | C7 | 1.451331 |
| O3 | C23 | 1.351313 |
| O3 | C14 | 1.371061 |
| O4 | C23 | 1.199381 |
| N5 | C18 | 1.454767 |
| N5 | C17 | 1.455623 |
| N6 | C23 | 1.368421 |
| N6 | C26 | 1.455185 |
| C7 | C11 | 1.522225 |
| C7 | C12 | 1.513808 |
| C7 | C8 | 1.545666 |
| C8 | C9 | 1.499701 |
| C8 | H28 | 1.095127 |
| C8 | H27 | 1.091162 |
| C9 | C13 | 1.380128 |
| C9 | C10 | 1.386813 |
| C10 | C14 | 1.383927 |
| C11 | H29 | 1.090517 |
| C11 | H30 | 1.089486 |
| C11 | H31 | 1.091045 |
| C12 | H33 | 1.090230 |
| C12 | H32 | 1.090352 |
| C12 | H34 | 1.089980 |
| C13 | H35 | 1.082433 |
| C13 | C15 | 1.391410 |
| C14 | C16 | 1.386938 |
| C15 | C16 | 1.387836 |
| C15 | H36 | 1.081210 |
| C16 | H37 | 1.082229 |
| C17 | H39 | 1.090353 |
| C17 | H38 | 1.096973 |
| C17 | C19 | 1.524662 |
| C18 | H41 | 1.098353 |
| C18 | C20 | 1.520197 |
| C18 | H40 | 1.094622 |
| C19 | H43 | 1.091238 |
| C19 | H42 | 1.095179 |
| C19 | C21 | 1.524145 |
| C20 | H44 | 1.093704 |
| C20 | H45 | 1.093045 |
| C20 | C22 | 1.524306 |
| C21 | H47 | 1.093929 |
| C21 | H46 | 1.094913 |
| C21 | C24 | 1.520701 |
| C22 | C25 | 1.521614 |
| C22 | H48 | 1.094334 |
| C22 | H49 | 1.094184 |
| C24 | H50 | 1.091452 |
| C24 | H52 | 1.089866 |
| C24 | H51 | 1.090313 |
| C25 | H53 | 1.091057 |
| C25 | H55 | 1.089990 |
| C25 | H54 | 1.091048 |
| C26 | H57 | 1.089340 |
| C26 | H56 | 1.086123 |
| C26 | H58 | 1.090638 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90016769 | Eh |
| Nuclear Repulsion | 2756.13873671 | Eh |
| Electronic Energy | -4271.03890441 | Eh |
| One Electron Energy | -7550.42050220 | Eh |
| Two Electron Energy | 3279.38159779 | Eh |
| Potential Energy | -3024.04377757 | Eh |
| Kinetic Energy | 1509.14360987 | Eh |
| Virial Ratio | 2.00381445 | |
| Dispersion correction | -0.032574216 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.86163 | 20.24449 | -0.61715 |
| y | -2.11880 | 1.42195 | -0.69685 |
| z | -23.59312 | 23.05270 | -0.54042 |
| μ [Debye] | 2.73585 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90016769 | Eh |
| Final Single Point Energy | -1514.93274191 | |
| Nuclear Repulsion | 2756.13873671 | Eh |
| Dispersion correction | -0.032574216 | Eh |
Report data
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