GENERAL INFO
| Title: | Carbosulfan_CONF104_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386830 |
| 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 | 1.717161 |
| S1 | N5 | 1.644358 |
| O2 | C7 | 1.450898 |
| O2 | C10 | 1.342489 |
| O3 | C23 | 1.352653 |
| O3 | C14 | 1.370915 |
| O4 | C23 | 1.199808 |
| N5 | C18 | 1.454966 |
| N5 | C17 | 1.453579 |
| N6 | C26 | 1.454725 |
| N6 | C23 | 1.365762 |
| C7 | C8 | 1.547950 |
| C7 | C11 | 1.514148 |
| C7 | C12 | 1.521673 |
| C8 | H28 | 1.091319 |
| C8 | H27 | 1.094849 |
| C8 | C9 | 1.499522 |
| C9 | C13 | 1.381044 |
| C9 | C10 | 1.384795 |
| C10 | C14 | 1.382612 |
| C11 | H31 | 1.090392 |
| C11 | H30 | 1.090461 |
| C11 | H29 | 1.090404 |
| C12 | H34 | 1.090886 |
| C12 | H33 | 1.090194 |
| C12 | H32 | 1.091060 |
| C13 | C15 | 1.391411 |
| C13 | H35 | 1.082442 |
| C14 | C16 | 1.385384 |
| C15 | H36 | 1.081259 |
| C15 | C16 | 1.388896 |
| C16 | H37 | 1.082166 |
| C17 | H38 | 1.097016 |
| C17 | H39 | 1.090919 |
| C17 | C19 | 1.525089 |
| C18 | C20 | 1.524602 |
| C18 | H40 | 1.096453 |
| C18 | H41 | 1.089036 |
| C19 | C21 | 1.521582 |
| C19 | H42 | 1.095069 |
| C19 | H43 | 1.095010 |
| C20 | C22 | 1.522906 |
| C20 | H45 | 1.095460 |
| C20 | H44 | 1.094499 |
| C21 | H46 | 1.093941 |
| C21 | H47 | 1.092752 |
| C21 | C24 | 1.521714 |
| C22 | C25 | 1.521591 |
| C22 | H48 | 1.093104 |
| C22 | H49 | 1.094273 |
| C24 | H50 | 1.091729 |
| C24 | H51 | 1.091337 |
| C24 | H52 | 1.090613 |
| C25 | H53 | 1.090241 |
| C25 | H54 | 1.091480 |
| C25 | H55 | 1.091258 |
| C26 | H57 | 1.090029 |
| C26 | H58 | 1.090072 |
| C26 | H56 | 1.086567 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90037178 | Eh |
| Nuclear Repulsion | 2801.09593884 | Eh |
| Electronic Energy | -4315.99631062 | Eh |
| One Electron Energy | -7640.29484921 | Eh |
| Two Electron Energy | 3324.29853859 | Eh |
| Potential Energy | -3024.03912966 | Eh |
| Kinetic Energy | 1509.13875788 | Eh |
| Virial Ratio | 2.00381782 | |
| Dispersion correction | -0.034262490 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.61390 | 18.42148 | -0.19242 |
| y | -5.51549 | 4.96461 | -0.55088 |
| z | -26.29028 | 25.26515 | -1.02513 |
| μ [Debye] | 2.99823 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90037178 | Eh |
| Final Single Point Energy | -1514.93463427 | |
| Nuclear Repulsion | 2801.09593884 | Eh |
| Dispersion correction | -0.034262490 | Eh |
Report data
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