GENERAL INFO
| Title: | Carbosulfan_CONF6_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386700 |
| 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 | 1.654666 |
| S1 | N6 | 1.721375 |
| O2 | C10 | 1.342012 |
| O2 | C7 | 1.450535 |
| O3 | C14 | 1.368805 |
| O3 | C23 | 1.352792 |
| O4 | C23 | 1.199196 |
| N5 | C18 | 1.460636 |
| N5 | C17 | 1.453785 |
| N6 | C26 | 1.454664 |
| N6 | C23 | 1.365955 |
| C7 | C8 | 1.549122 |
| C7 | C11 | 1.515209 |
| C7 | C12 | 1.520505 |
| C8 | H27 | 1.094635 |
| C8 | H28 | 1.091499 |
| C8 | C9 | 1.499343 |
| C9 | C13 | 1.381638 |
| C9 | C10 | 1.383755 |
| C10 | C14 | 1.383895 |
| C11 | H31 | 1.090553 |
| C11 | H30 | 1.090368 |
| C11 | H29 | 1.091081 |
| C12 | H32 | 1.090757 |
| C12 | H33 | 1.090910 |
| C12 | H34 | 1.089970 |
| C13 | C15 | 1.390915 |
| C13 | H35 | 1.082378 |
| C14 | C16 | 1.385095 |
| C15 | C16 | 1.389163 |
| C15 | H36 | 1.081197 |
| C16 | H37 | 1.082097 |
| C17 | H38 | 1.096650 |
| C17 | H39 | 1.092135 |
| C17 | C19 | 1.526162 |
| C18 | C20 | 1.518088 |
| C18 | H41 | 1.094166 |
| C18 | H40 | 1.095400 |
| C19 | H43 | 1.093125 |
| C19 | H42 | 1.094333 |
| C19 | C21 | 1.522701 |
| C20 | H45 | 1.091125 |
| C20 | H44 | 1.094142 |
| C20 | C22 | 1.523893 |
| C21 | C24 | 1.521738 |
| C21 | H46 | 1.094426 |
| C21 | H47 | 1.094205 |
| C22 | H49 | 1.094924 |
| C22 | H48 | 1.094354 |
| C22 | C25 | 1.520998 |
| C24 | H51 | 1.091520 |
| C24 | H52 | 1.090021 |
| C24 | H50 | 1.091204 |
| C25 | H53 | 1.090977 |
| C25 | H54 | 1.091284 |
| C25 | H55 | 1.090074 |
| C26 | H57 | 1.086160 |
| C26 | H58 | 1.089427 |
| C26 | H56 | 1.091041 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90182348 | Eh |
| Nuclear Repulsion | 2837.60506040 | Eh |
| Electronic Energy | -4352.50688388 | Eh |
| One Electron Energy | -7713.17057657 | Eh |
| Two Electron Energy | 3360.66369269 | Eh |
| Potential Energy | -3024.04781875 | Eh |
| Kinetic Energy | 1509.14599527 | Eh |
| Virial Ratio | 2.00381396 | |
| Dispersion correction | -0.034652792 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.05968 | 11.94465 | -0.11503 |
| y | -14.01792 | 13.15276 | -0.86516 |
| z | -22.29927 | 21.26480 | -1.03447 |
| μ [Debye] | 3.44023 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90182348 | Eh |
| Final Single Point Energy | -1514.93647627 | |
| Nuclear Repulsion | 2837.6050604 | Eh |
| Dispersion correction | -0.034652792 | Eh |
Report data
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