GENERAL INFO
| Title: | validamycin_CONF88_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400695 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C20H35NO13 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C23 | 1.378253 |
| O1 | C17 | 1.421998 |
| O2 | H52 | 0.963949 |
| O2 | C19 | 1.409617 |
| O3 | H53 | 0.967216 |
| O3 | C20 | 1.413036 |
| O4 | C30 | 1.418648 |
| O4 | C23 | 1.413295 |
| O5 | C22 | 1.416404 |
| O5 | H57 | 0.963803 |
| O6 | H60 | 0.974228 |
| O6 | C24 | 1.407330 |
| O7 | C25 | 1.402430 |
| O7 | H63 | 0.976109 |
| O8 | H64 | 0.963619 |
| O8 | C26 | 1.410089 |
| O9 | C27 | 1.409611 |
| O9 | H65 | 0.962832 |
| O10 | H66 | 0.962712 |
| O10 | C29 | 1.407184 |
| O11 | H67 | 0.962695 |
| O11 | C31 | 1.412689 |
| O12 | H68 | 0.962697 |
| O12 | C33 | 1.407116 |
| O13 | H69 | 0.962702 |
| O13 | C34 | 1.405300 |
| N14 | C21 | 1.464384 |
| N14 | C15 | 1.459028 |
| N14 | H42 | 1.013536 |
| C15 | C18 | 1.525016 |
| C15 | C19 | 1.522338 |
| C15 | H35 | 1.100222 |
| C16 | C22 | 1.529031 |
| C16 | C17 | 1.526925 |
| C16 | C18 | 1.528801 |
| C16 | H36 | 1.095585 |
| C17 | H37 | 1.100876 |
| C17 | C20 | 1.530330 |
| C18 | H38 | 1.095343 |
| C18 | H39 | 1.092451 |
| C19 | H40 | 1.101486 |
| C19 | C20 | 1.525787 |
| C20 | H41 | 1.099402 |
| C21 | C24 | 1.534054 |
| C21 | H43 | 1.094185 |
| C21 | C28 | 1.499608 |
| C22 | H44 | 1.093003 |
| C22 | H45 | 1.096956 |
| C23 | H46 | 1.103768 |
| C23 | C25 | 1.525905 |
| C24 | H47 | 1.096634 |
| C24 | C26 | 1.523112 |
| C25 | C27 | 1.522750 |
| C25 | H48 | 1.102335 |
| C26 | H49 | 1.102612 |
| C26 | C31 | 1.520423 |
| C27 | C29 | 1.523769 |
| C27 | H50 | 1.101943 |
| C28 | H51 | 1.084739 |
| C28 | C32 | 1.332318 |
| C29 | C30 | 1.527717 |
| C29 | H54 | 1.099662 |
| C30 | C33 | 1.518611 |
| C30 | H55 | 1.101657 |
| C31 | C32 | 1.508386 |
| C31 | H56 | 1.102491 |
| C32 | C34 | 1.507728 |
| C33 | H59 | 1.098307 |
| C33 | H58 | 1.090434 |
| C34 | H61 | 1.095739 |
| C34 | H62 | 1.094959 |
Solvation input
| CPCM Dielectric | -0.08006852Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1816.14368809 | Eh |
| Nuclear Repulsion | 4098.20574428 | Eh |
| Electronic Energy | -5914.34943237 | Eh |
| One Electron Energy | -10644.17983475 | Eh |
| Two Electron Energy | 4729.83040238 | Eh |
| Potential Energy | -3624.52616484 | Eh |
| Kinetic Energy | 1808.38247675 | Eh |
| Virial Ratio | 2.00429180 | |
| Dispersion correction | -0.042800458 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.16401 | 3.94189 | -0.22212 |
| y | -6.33981 | 4.89314 | -1.44667 |
| z | 3.63787 | -3.17239 | 0.46549 |
| μ [Debye] | 3.90385 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1816.14368809 | Eh |
| Final Single Point Energy | -1816.18648854 | |
| CPCM Dielectric | -0.08006852 | Eh |
| Nuclear Repulsion | 4098.20574428 | Eh |
| Dispersion correction | -0.042800458 | Eh |
Report data
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