GENERAL INFO
| Title: | Carbosulfan_CONF1684_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386786 |
| 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 | 1.657307 |
| S1 | N6 | 1.715730 |
| O2 | C7 | 1.450488 |
| O2 | C10 | 1.342011 |
| O3 | C14 | 1.371238 |
| O3 | C23 | 1.350910 |
| O4 | C23 | 1.199436 |
| N5 | C18 | 1.459720 |
| N5 | C17 | 1.457322 |
| N6 | C23 | 1.368385 |
| N6 | C26 | 1.455104 |
| C7 | C8 | 1.547404 |
| C7 | C11 | 1.514065 |
| C7 | C12 | 1.521555 |
| C8 | C9 | 1.498956 |
| C8 | H28 | 1.091271 |
| C8 | H27 | 1.094856 |
| C9 | C13 | 1.380892 |
| C9 | C10 | 1.384792 |
| C10 | C14 | 1.382666 |
| C11 | H30 | 1.090348 |
| C11 | H31 | 1.090662 |
| C11 | H29 | 1.090307 |
| C12 | H33 | 1.090751 |
| C12 | H34 | 1.090872 |
| C12 | H32 | 1.089851 |
| C13 | C15 | 1.391348 |
| C13 | H35 | 1.082409 |
| C14 | C16 | 1.385340 |
| C15 | C16 | 1.388919 |
| C15 | H36 | 1.081235 |
| C16 | H37 | 1.082069 |
| C17 | H39 | 1.093282 |
| C17 | C19 | 1.520514 |
| C17 | H38 | 1.098437 |
| C18 | C20 | 1.525115 |
| C18 | H41 | 1.088770 |
| C18 | H40 | 1.096436 |
| C19 | H43 | 1.093544 |
| C19 | H42 | 1.094397 |
| C19 | C21 | 1.523029 |
| C20 | C22 | 1.527099 |
| C20 | H44 | 1.095097 |
| C20 | H45 | 1.092532 |
| C21 | H46 | 1.094783 |
| C21 | C24 | 1.521225 |
| C21 | H47 | 1.091815 |
| C22 | C25 | 1.523844 |
| C22 | H49 | 1.094358 |
| C22 | H48 | 1.092530 |
| C24 | H52 | 1.091375 |
| C24 | H51 | 1.091225 |
| C24 | H50 | 1.090164 |
| C25 | H54 | 1.090365 |
| C25 | H53 | 1.090141 |
| C25 | H55 | 1.091459 |
| C26 | H57 | 1.089032 |
| C26 | H56 | 1.086378 |
| C26 | H58 | 1.091052 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90012721 | Eh |
| Nuclear Repulsion | 2755.71729412 | Eh |
| Electronic Energy | -4270.61742132 | Eh |
| One Electron Energy | -7549.46499223 | Eh |
| Two Electron Energy | 3278.84757091 | Eh |
| Potential Energy | -3024.05167783 | Eh |
| Kinetic Energy | 1509.15155062 | Eh |
| Virial Ratio | 2.00380914 | |
| Dispersion correction | -0.032110186 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.22559 | 19.38089 | 0.15529 |
| y | -3.99186 | 3.53275 | -0.45911 |
| z | -30.28952 | 29.16670 | -1.12282 |
| μ [Debye] | 3.10850 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90012721 | Eh |
| Final Single Point Energy | -1514.93223739 | |
| Nuclear Repulsion | 2755.71729412 | Eh |
| Dispersion correction | -0.032110186 | Eh |
Report data
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