GENERAL INFO
| Title: | Carbosulfan_CONF1594_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386795 |
| 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 | 1.713771 |
| S1 | N5 | 1.666169 |
| O2 | C10 | 1.339295 |
| O2 | C7 | 1.450051 |
| O3 | C14 | 1.371603 |
| O3 | C23 | 1.349552 |
| O4 | C23 | 1.199156 |
| N5 | C18 | 1.458833 |
| N5 | C17 | 1.458419 |
| N6 | C23 | 1.368920 |
| N6 | C26 | 1.456076 |
| C7 | C8 | 1.547844 |
| C7 | C12 | 1.514602 |
| C7 | C11 | 1.521622 |
| C8 | H28 | 1.094707 |
| C8 | H27 | 1.091357 |
| C8 | C9 | 1.499279 |
| C9 | C10 | 1.385130 |
| C9 | C13 | 1.381028 |
| C10 | C14 | 1.382676 |
| C11 | H29 | 1.090905 |
| C11 | H30 | 1.089883 |
| C11 | H31 | 1.091002 |
| C12 | H32 | 1.090191 |
| C12 | H34 | 1.090304 |
| C12 | H33 | 1.090455 |
| C13 | H35 | 1.082437 |
| C13 | C15 | 1.391283 |
| C14 | C16 | 1.385086 |
| C15 | C16 | 1.388819 |
| C15 | H36 | 1.081199 |
| C16 | H37 | 1.082447 |
| C17 | H38 | 1.099138 |
| C17 | C19 | 1.520540 |
| C17 | H39 | 1.093793 |
| C18 | C20 | 1.519239 |
| C18 | H40 | 1.093874 |
| C18 | H41 | 1.098840 |
| C19 | H42 | 1.094551 |
| C19 | H43 | 1.093210 |
| C19 | C21 | 1.522562 |
| C20 | C22 | 1.524152 |
| C20 | H44 | 1.093763 |
| C20 | H45 | 1.090819 |
| C21 | H47 | 1.091596 |
| C21 | C24 | 1.521349 |
| C21 | H46 | 1.094540 |
| C22 | H48 | 1.094617 |
| C22 | C25 | 1.521566 |
| C22 | H49 | 1.094298 |
| C24 | H51 | 1.091419 |
| C24 | H52 | 1.089991 |
| C24 | H50 | 1.091247 |
| C25 | H55 | 1.091003 |
| C25 | H53 | 1.091107 |
| C25 | H54 | 1.090182 |
| C26 | H56 | 1.090724 |
| C26 | H57 | 1.086125 |
| C26 | H58 | 1.089681 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90100121 | Eh |
| Nuclear Repulsion | 2715.35598324 | Eh |
| Electronic Energy | -4230.25698445 | Eh |
| One Electron Energy | -7468.85662839 | Eh |
| Two Electron Energy | 3238.59964394 | Eh |
| Potential Energy | -3024.05455133 | Eh |
| Kinetic Energy | 1509.15355012 | Eh |
| Virial Ratio | 2.00380839 | |
| Dispersion correction | -0.030802144 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.98993 | 17.03188 | 0.04195 |
| y | 12.52043 | -12.43316 | 0.08727 |
| z | 1.56845 | -1.50960 | 0.05885 |
| μ [Debye] | 0.28802 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90100121 | Eh |
| Final Single Point Energy | -1514.93180336 | |
| Nuclear Repulsion | 2715.35598324 | Eh |
| Dispersion correction | -0.030802144 | Eh |
Report data
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