GENERAL INFO
| Title: | Carbosulfan_CONF1448_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386589 |
| 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 | 1.654124 |
| S1 | N6 | 1.724765 |
| O2 | C7 | 1.462343 |
| O2 | C10 | 1.340630 |
| O3 | C14 | 1.375656 |
| O3 | C23 | 1.345583 |
| O4 | C23 | 1.208719 |
| N5 | C17 | 1.461018 |
| N5 | C18 | 1.461770 |
| N6 | C26 | 1.456146 |
| N6 | C23 | 1.358365 |
| C7 | C12 | 1.518783 |
| C7 | C11 | 1.513110 |
| C7 | C8 | 1.546689 |
| C8 | H28 | 1.090986 |
| C8 | C9 | 1.498070 |
| C8 | H27 | 1.094107 |
| C9 | C13 | 1.381847 |
| C9 | C10 | 1.385853 |
| C10 | C14 | 1.382589 |
| C11 | H29 | 1.091211 |
| C11 | H30 | 1.090466 |
| C11 | H31 | 1.090981 |
| C12 | H34 | 1.091091 |
| C12 | H33 | 1.090851 |
| C12 | H32 | 1.092081 |
| C13 | C15 | 1.393315 |
| C13 | H35 | 1.082788 |
| C14 | C16 | 1.386044 |
| C15 | C16 | 1.389207 |
| C15 | H36 | 1.081735 |
| C16 | H37 | 1.083020 |
| C17 | H39 | 1.092167 |
| C17 | C19 | 1.519228 |
| C17 | H38 | 1.097715 |
| C18 | C20 | 1.522852 |
| C18 | H41 | 1.090868 |
| C18 | H40 | 1.097721 |
| C19 | H43 | 1.092734 |
| C19 | C21 | 1.522594 |
| C19 | H42 | 1.094699 |
| C20 | C22 | 1.523046 |
| C20 | H45 | 1.094201 |
| C20 | H44 | 1.094530 |
| C21 | C24 | 1.520944 |
| C21 | H47 | 1.092802 |
| C21 | H46 | 1.094822 |
| C22 | H49 | 1.094260 |
| C22 | H48 | 1.094459 |
| C22 | C25 | 1.521274 |
| C24 | H50 | 1.091982 |
| C24 | H52 | 1.091957 |
| C24 | H51 | 1.091149 |
| C25 | H55 | 1.091948 |
| C25 | H53 | 1.091061 |
| C25 | H54 | 1.091782 |
| C26 | H57 | 1.088774 |
| C26 | H58 | 1.085633 |
| C26 | H56 | 1.090536 |
Solvation input
| CPCM Dielectric | -0.02744576Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.92730675 | Eh |
| Nuclear Repulsion | 2662.46546495 | Eh |
| Electronic Energy | -4177.39277169 | Eh |
| One Electron Energy | -7364.26617441 | Eh |
| Two Electron Energy | 3186.87340271 | Eh |
| Potential Energy | -3024.03150734 | Eh |
| Kinetic Energy | 1509.10420059 | Eh |
| Virial Ratio | 2.00385865 | |
| Dispersion correction | -0.029636697 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.47873 | 18.49413 | 0.01540 |
| y | 17.88368 | -17.62790 | 0.25579 |
| z | -13.68212 | 13.40197 | -0.28015 |
| μ [Debye] | 0.96503 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.92730675 | Eh |
| Final Single Point Energy | -1514.95694344 | |
| CPCM Dielectric | -0.02744576 | Eh |
| Nuclear Repulsion | 2662.46546495 | Eh |
| Dispersion correction | -0.029636697 | Eh |
Report data
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