GENERAL INFO
| Title: | Carbosulfan_CONF91_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386652 |
| 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 | 1.649045 |
| S1 | N6 | 1.719927 |
| O2 | C7 | 1.451493 |
| O2 | C10 | 1.342339 |
| O3 | C14 | 1.372000 |
| O3 | C23 | 1.350806 |
| O4 | C23 | 1.199436 |
| N5 | C18 | 1.455223 |
| N5 | C17 | 1.455593 |
| N6 | C23 | 1.368556 |
| N6 | C26 | 1.455656 |
| C7 | C11 | 1.513933 |
| C7 | C12 | 1.522082 |
| C7 | C8 | 1.546120 |
| C8 | C9 | 1.499725 |
| C8 | H28 | 1.091149 |
| C8 | H27 | 1.095085 |
| C9 | C10 | 1.387005 |
| C9 | C13 | 1.380082 |
| C10 | C14 | 1.383819 |
| C11 | H30 | 1.089994 |
| C11 | H31 | 1.090152 |
| C11 | H29 | 1.090288 |
| C12 | H32 | 1.090979 |
| C12 | H34 | 1.090489 |
| C12 | H33 | 1.089450 |
| C13 | H35 | 1.082433 |
| C13 | C15 | 1.391617 |
| C14 | C16 | 1.386850 |
| C15 | H36 | 1.081232 |
| C15 | C16 | 1.387798 |
| C16 | H37 | 1.082234 |
| C17 | C19 | 1.520625 |
| C17 | H38 | 1.097431 |
| C17 | H39 | 1.094730 |
| C18 | H41 | 1.096673 |
| C18 | H40 | 1.090346 |
| C18 | C20 | 1.524774 |
| C19 | C21 | 1.522108 |
| C19 | H43 | 1.093528 |
| C19 | H42 | 1.094523 |
| C20 | H45 | 1.094987 |
| C20 | H44 | 1.091528 |
| C20 | C22 | 1.523402 |
| C21 | H46 | 1.094547 |
| C21 | C24 | 1.521843 |
| C21 | H47 | 1.091731 |
| C22 | C25 | 1.520741 |
| C22 | H49 | 1.093894 |
| C22 | H48 | 1.094854 |
| C24 | H52 | 1.091206 |
| C24 | H51 | 1.090006 |
| C24 | H50 | 1.091424 |
| C25 | H55 | 1.090388 |
| C25 | H53 | 1.091303 |
| C25 | H54 | 1.089924 |
| C26 | H56 | 1.089171 |
| C26 | H57 | 1.085817 |
| C26 | H58 | 1.090385 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90061173 | Eh |
| Nuclear Repulsion | 2764.06648310 | Eh |
| Electronic Energy | -4278.96709483 | Eh |
| One Electron Energy | -7566.33974148 | Eh |
| Two Electron Energy | 3287.37264665 | Eh |
| Potential Energy | -3024.05038929 | Eh |
| Kinetic Energy | 1509.14977757 | Eh |
| Virial Ratio | 2.00381065 | |
| Dispersion correction | -0.032836072 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.28037 | 15.44202 | 0.16165 |
| y | -5.18181 | 4.83863 | -0.34318 |
| z | -22.68952 | 21.78549 | -0.90403 |
| μ [Debye] | 2.49196 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90061173 | Eh |
| Final Single Point Energy | -1514.9334478 | |
| Nuclear Repulsion | 2764.0664831 | Eh |
| Dispersion correction | -0.032836072 | Eh |
Report data
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