GENERAL INFO
| Title: | Carbosulfan_CONF561_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386703 |
| 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 | 1.719946 |
| S1 | N5 | 1.650196 |
| O2 | C7 | 1.449682 |
| O2 | C10 | 1.343240 |
| O3 | C23 | 1.353443 |
| O3 | C14 | 1.370035 |
| O4 | C23 | 1.199532 |
| N5 | C18 | 1.458976 |
| N5 | C17 | 1.453467 |
| N6 | C26 | 1.454607 |
| N6 | C23 | 1.365068 |
| C7 | C8 | 1.548267 |
| C7 | C11 | 1.514723 |
| C7 | C12 | 1.521885 |
| C8 | H27 | 1.094940 |
| C8 | H28 | 1.091358 |
| C8 | C9 | 1.500168 |
| C9 | C13 | 1.381522 |
| C9 | C10 | 1.383439 |
| C10 | C14 | 1.383327 |
| C11 | H31 | 1.090793 |
| C11 | H30 | 1.090509 |
| C11 | H29 | 1.090985 |
| C12 | H34 | 1.090870 |
| C12 | H33 | 1.090018 |
| C12 | H32 | 1.091037 |
| C13 | C15 | 1.391207 |
| C13 | H35 | 1.082399 |
| C14 | C16 | 1.384823 |
| C15 | C16 | 1.389732 |
| C15 | H36 | 1.081248 |
| C16 | H37 | 1.082088 |
| C17 | H38 | 1.094896 |
| C17 | H39 | 1.092302 |
| C17 | C19 | 1.527505 |
| C18 | C20 | 1.523717 |
| C18 | H41 | 1.090113 |
| C18 | H40 | 1.094822 |
| C19 | H43 | 1.092661 |
| C19 | C21 | 1.525424 |
| C19 | H42 | 1.094859 |
| C20 | H45 | 1.095747 |
| C20 | C22 | 1.522457 |
| C20 | H44 | 1.094677 |
| C21 | H47 | 1.093141 |
| C21 | C24 | 1.523678 |
| C21 | H46 | 1.094635 |
| C22 | H49 | 1.094175 |
| C22 | C25 | 1.521561 |
| C22 | H48 | 1.092647 |
| C24 | H50 | 1.090313 |
| C24 | H51 | 1.090102 |
| C24 | H52 | 1.091709 |
| C25 | H54 | 1.090283 |
| C25 | H55 | 1.091665 |
| C25 | H53 | 1.091493 |
| C26 | H58 | 1.088836 |
| C26 | H56 | 1.091785 |
| C26 | H57 | 1.086248 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.89960493 | Eh |
| Nuclear Repulsion | 2805.25705733 | Eh |
| Electronic Energy | -4320.15666227 | Eh |
| One Electron Energy | -7648.41642550 | Eh |
| Two Electron Energy | 3328.25976323 | Eh |
| Potential Energy | -3024.03891943 | Eh |
| Kinetic Energy | 1509.13931450 | Eh |
| Virial Ratio | 2.00381694 | |
| Dispersion correction | -0.034296457 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.42275 | 21.27511 | -0.14765 |
| y | -7.23848 | 6.47135 | -0.76713 |
| z | -31.09627 | 29.96688 | -1.12939 |
| μ [Debye] | 3.49052 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.89960493 | Eh |
| Final Single Point Energy | -1514.93390139 | |
| Nuclear Repulsion | 2805.25705733 | Eh |
| Dispersion correction | -0.034296457 | Eh |
Report data
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