GENERAL INFO
| Title: | Carbosulfan_CONF744_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386414 |
| 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 | 1.729360 |
| S1 | N5 | 1.650014 |
| O2 | C7 | 1.462346 |
| O2 | C10 | 1.341675 |
| O3 | C14 | 1.375031 |
| O3 | C23 | 1.347413 |
| O4 | C23 | 1.208196 |
| N5 | C18 | 1.460489 |
| N5 | C17 | 1.461747 |
| N6 | C26 | 1.456543 |
| N6 | C23 | 1.356086 |
| C7 | C12 | 1.519015 |
| C7 | C8 | 1.545855 |
| C7 | C11 | 1.512551 |
| C8 | H28 | 1.090950 |
| C8 | H27 | 1.094242 |
| C8 | C9 | 1.498949 |
| C9 | C13 | 1.382208 |
| C9 | C10 | 1.385355 |
| C10 | C14 | 1.384009 |
| C11 | H30 | 1.091251 |
| C11 | H29 | 1.090570 |
| C11 | H31 | 1.091447 |
| C12 | H32 | 1.091109 |
| C12 | H33 | 1.091961 |
| C12 | H34 | 1.090741 |
| C13 | C15 | 1.393099 |
| C13 | H35 | 1.082756 |
| C14 | C16 | 1.386029 |
| C15 | H36 | 1.081733 |
| C15 | C16 | 1.390038 |
| C16 | H37 | 1.082915 |
| C17 | C19 | 1.521618 |
| C17 | H38 | 1.094411 |
| C17 | H39 | 1.090559 |
| C18 | H41 | 1.092167 |
| C18 | H40 | 1.093217 |
| C18 | C20 | 1.527128 |
| C19 | C21 | 1.524529 |
| C19 | H42 | 1.094361 |
| C19 | H43 | 1.094389 |
| C20 | H45 | 1.093435 |
| C20 | C22 | 1.525468 |
| C20 | H44 | 1.094962 |
| C21 | H47 | 1.094252 |
| C21 | H46 | 1.094642 |
| C21 | C24 | 1.520496 |
| C22 | H49 | 1.094729 |
| C22 | H48 | 1.093226 |
| C22 | C25 | 1.522319 |
| C24 | H52 | 1.091836 |
| C24 | H50 | 1.091820 |
| C24 | H51 | 1.091044 |
| C25 | H53 | 1.091107 |
| C25 | H55 | 1.091033 |
| C25 | H54 | 1.092383 |
| C26 | H56 | 1.085814 |
| C26 | H57 | 1.088612 |
| C26 | H58 | 1.091121 |
Solvation input
| CPCM Dielectric | -0.02589102Eh |
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 | -1514.92479918 | Eh |
| Nuclear Repulsion | 2807.41972257 | Eh |
| Electronic Energy | -4322.34452175 | Eh |
| One Electron Energy | -7653.74008490 | Eh |
| Two Electron Energy | 3331.39556315 | Eh |
| Potential Energy | -3024.01607938 | Eh |
| Kinetic Energy | 1509.09128019 | Eh |
| Virial Ratio | 2.00386558 | |
| Dispersion correction | -0.033879577 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.61529 | 24.04888 | -0.56641 |
| y | -19.93494 | 18.42302 | -1.51192 |
| z | -21.94708 | 20.62334 | -1.32374 |
| μ [Debye] | 5.30683 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.92479918 | Eh |
| Final Single Point Energy | -1514.95867876 | |
| CPCM Dielectric | -0.02589102 | Eh |
| Nuclear Repulsion | 2807.41972257 | Eh |
| Dispersion correction | -0.033879577 | Eh |
Report data
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