GENERAL INFO
| Title: | Carbosulfan_CONF471_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386236 |
| 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 | 1.727523 |
| S1 | N5 | 1.649339 |
| O2 | C10 | 1.343644 |
| O2 | C7 | 1.466480 |
| O3 | C14 | 1.379410 |
| O3 | C23 | 1.347185 |
| O4 | C23 | 1.211791 |
| N5 | C18 | 1.458745 |
| N5 | C17 | 1.461314 |
| N6 | C26 | 1.457382 |
| N6 | C23 | 1.354652 |
| C7 | C12 | 1.512218 |
| C7 | C8 | 1.545665 |
| C7 | C11 | 1.518434 |
| C8 | H28 | 1.093724 |
| C8 | H27 | 1.090490 |
| C8 | C9 | 1.497592 |
| C9 | C10 | 1.385444 |
| C9 | C13 | 1.381973 |
| C10 | C14 | 1.381962 |
| C11 | H29 | 1.091770 |
| C11 | H30 | 1.090742 |
| C11 | H31 | 1.090314 |
| C12 | H32 | 1.090086 |
| C12 | H34 | 1.090548 |
| C12 | H33 | 1.090911 |
| C13 | C15 | 1.393783 |
| C13 | H35 | 1.082410 |
| C14 | C16 | 1.385963 |
| C15 | C16 | 1.389593 |
| C15 | H36 | 1.081384 |
| C16 | H37 | 1.083253 |
| C17 | H39 | 1.093956 |
| C17 | H38 | 1.096008 |
| C17 | C19 | 1.518943 |
| C18 | H41 | 1.095182 |
| C18 | H40 | 1.091045 |
| C18 | C20 | 1.524173 |
| C19 | H42 | 1.094198 |
| C19 | H43 | 1.093378 |
| C19 | C21 | 1.522336 |
| C20 | H45 | 1.093964 |
| C20 | C22 | 1.523717 |
| C20 | H44 | 1.093213 |
| C21 | H46 | 1.094247 |
| C21 | H47 | 1.092382 |
| C21 | C24 | 1.520929 |
| C22 | H48 | 1.094137 |
| C22 | H49 | 1.094399 |
| C22 | C25 | 1.520396 |
| C24 | H50 | 1.091744 |
| C24 | H52 | 1.090675 |
| C24 | H51 | 1.091556 |
| C25 | H55 | 1.091537 |
| C25 | H54 | 1.090613 |
| C25 | H53 | 1.091838 |
| C26 | H56 | 1.088319 |
| C26 | H57 | 1.090083 |
| C26 | H58 | 1.085556 |
Solvation input
| CPCM Dielectric | -0.03463077Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.91309804 | Eh |
| Nuclear Repulsion | 2702.70122873 | Eh |
| Electronic Energy | -4217.61432677 | Eh |
| One Electron Energy | -7444.87868118 | Eh |
| Two Electron Energy | 3227.26435441 | Eh |
| Potential Energy | -3024.01736709 | Eh |
| Kinetic Energy | 1509.10426906 | Eh |
| Virial Ratio | 2.00384919 | |
| Dispersion correction | -0.031075185 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.59147 | 17.57434 | -0.01713 |
| y | 11.05734 | -10.54223 | 0.51510 |
| z | -6.63072 | 6.70741 | 0.07669 |
| μ [Debye] | 1.32444 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.91309804 | Eh |
| Final Single Point Energy | -1514.94417322 | |
| CPCM Dielectric | -0.03463077 | Eh |
| Nuclear Repulsion | 2702.70122873 | Eh |
| Dispersion correction | -0.031075185 | Eh |
Report data
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