GENERAL INFO
| Title: | Carbosulfan_CONF2_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386773 |
| 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 | 1.654902 |
| S1 | N6 | 1.724481 |
| O2 | C10 | 1.341884 |
| O2 | C7 | 1.450503 |
| O3 | C14 | 1.368488 |
| O3 | C23 | 1.353023 |
| O4 | C23 | 1.199266 |
| N5 | C18 | 1.460234 |
| N5 | C17 | 1.453722 |
| N6 | C23 | 1.366747 |
| N6 | C26 | 1.452950 |
| C7 | C8 | 1.549839 |
| C7 | C11 | 1.516284 |
| C7 | C12 | 1.520721 |
| C8 | H27 | 1.094557 |
| C8 | H28 | 1.091603 |
| C8 | C9 | 1.499290 |
| C9 | C13 | 1.381987 |
| C9 | C10 | 1.383280 |
| C10 | C14 | 1.384155 |
| C11 | H31 | 1.090694 |
| C11 | H30 | 1.090371 |
| C11 | H29 | 1.091092 |
| C12 | H33 | 1.090808 |
| C12 | H34 | 1.090968 |
| C12 | H32 | 1.090006 |
| C13 | C15 | 1.390733 |
| C13 | H35 | 1.082397 |
| C14 | C16 | 1.384626 |
| C15 | C16 | 1.389531 |
| C15 | H36 | 1.081211 |
| C16 | H37 | 1.082062 |
| C17 | H38 | 1.096679 |
| C17 | H39 | 1.092312 |
| C17 | C19 | 1.526788 |
| C18 | C20 | 1.518188 |
| C18 | H41 | 1.094108 |
| C18 | H40 | 1.095497 |
| C19 | H43 | 1.093154 |
| C19 | H42 | 1.094345 |
| C19 | C21 | 1.522605 |
| C20 | H45 | 1.091102 |
| C20 | H44 | 1.094103 |
| C20 | C22 | 1.523648 |
| C21 | C24 | 1.521787 |
| C21 | H46 | 1.094428 |
| C21 | H47 | 1.094468 |
| C22 | H49 | 1.094906 |
| C22 | H48 | 1.094313 |
| C22 | C25 | 1.520956 |
| C24 | H50 | 1.091612 |
| C24 | H51 | 1.090002 |
| C24 | H52 | 1.091266 |
| C25 | H55 | 1.091007 |
| C25 | H53 | 1.091234 |
| C25 | H54 | 1.090068 |
| C26 | H56 | 1.088701 |
| C26 | H57 | 1.090771 |
| C26 | H58 | 1.086343 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90077488 | Eh |
| Nuclear Repulsion | 2844.11495304 | Eh |
| Electronic Energy | -4359.01572792 | Eh |
| One Electron Energy | -7726.15420668 | Eh |
| Two Electron Energy | 3367.13847876 | Eh |
| Potential Energy | -3024.04739225 | Eh |
| Kinetic Energy | 1509.14661737 | Eh |
| Virial Ratio | 2.00381286 | |
| Dispersion correction | -0.034988080 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.58639 | 11.47336 | -0.11303 |
| y | -13.93311 | 13.03692 | -0.89619 |
| z | -22.32559 | 21.23933 | -1.08626 |
| μ [Debye] | 3.59096 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90077488 | Eh |
| Final Single Point Energy | -1514.93576296 | |
| Nuclear Repulsion | 2844.11495304 | Eh |
| Dispersion correction | -0.034988080 | Eh |
Report data
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