GENERAL INFO
| Title: | RESERPINE_2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/285799 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian: Haack, Alexander |
| Formula: | C33H41N2O9 |
| Calculation type: | Geometry optimization |
| Method: | ( Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C19 | 1.475424 |
| O1 | C28 | 1.459754 |
| O1 | H85 | 1.073824 |
| O2 | C20 | 1.421522 |
| O2 | C30 | 1.364687 |
| O3 | C34 | 1.446782 |
| O3 | C25 | 1.292996 |
| O4 | C25 | 1.234423 |
| O5 | C30 | 1.202097 |
| O6 | C40 | 1.406878 |
| O6 | C33 | 1.353452 |
| O7 | C42 | 1.422821 |
| O7 | C38 | 1.348140 |
| O8 | C43 | 1.410782 |
| O8 | C39 | 1.349923 |
| O9 | C44 | 1.426049 |
| O9 | C41 | 1.351756 |
| N10 | C16 | 1.465940 |
| N10 | C22 | 1.464080 |
| N10 | C17 | 1.455949 |
| N11 | C21 | 1.384512 |
| N11 | C27 | 1.377884 |
| N11 | H61 | 1.001121 |
| C12 | C15 | 1.534289 |
| C12 | C13 | 1.533867 |
| C12 | C14 | 1.528026 |
| C12 | H45 | 1.092147 |
| C13 | C18 | 1.526846 |
| C13 | C17 | 1.523620 |
| C13 | H46 | 1.095273 |
| C14 | C16 | 1.528316 |
| C14 | H47 | 1.092460 |
| C14 | H48 | 1.091441 |
| C15 | C19 | 1.534917 |
| C15 | C25 | 1.512620 |
| C15 | H49 | 1.098662 |
| C16 | C21 | 1.503581 |
| C16 | H50 | 1.095307 |
| C17 | H51 | 1.099237 |
| C17 | H52 | 1.092132 |
| C18 | C20 | 1.523282 |
| C18 | H53 | 1.091179 |
| C18 | H54 | 1.090443 |
| C19 | C20 | 1.518004 |
| C19 | H55 | 1.092823 |
| C20 | H56 | 1.092063 |
| C21 | C23 | 1.357542 |
| C22 | C24 | 1.539782 |
| C22 | H57 | 1.091969 |
| C22 | H58 | 1.091060 |
| C23 | C24 | 1.495514 |
| C23 | C26 | 1.438227 |
| C24 | H60 | 1.094593 |
| C24 | H59 | 1.092051 |
| C26 | C27 | 1.402031 |
| C26 | C29 | 1.400746 |
| C27 | C31 | 1.397261 |
| C28 | H63 | 1.087056 |
| C28 | H64 | 1.086095 |
| C28 | H62 | 1.084046 |
| C29 | C32 | 1.371201 |
| C29 | H65 | 1.082983 |
| C30 | C35 | 1.475070 |
| C31 | C33 | 1.383065 |
| C31 | H66 | 1.080739 |
| C32 | C33 | 1.410316 |
| C32 | H67 | 1.081488 |
| C34 | H69 | 1.087220 |
| C34 | H68 | 1.086986 |
| C34 | H70 | 1.083870 |
| C35 | C36 | 1.396235 |
| C35 | C37 | 1.381572 |
| C36 | C39 | 1.382946 |
| C36 | H71 | 1.077966 |
| C37 | C38 | 1.391384 |
| C37 | H72 | 1.080705 |
| C38 | C41 | 1.398314 |
| C39 | C41 | 1.410495 |
| C40 | H73 | 1.094529 |
| C40 | H74 | 1.094177 |
| C40 | H75 | 1.086537 |
| C42 | H76 | 1.092174 |
| C42 | H77 | 1.087562 |
| C42 | H78 | 1.087393 |
| C43 | H80 | 1.093370 |
| C43 | H79 | 1.093132 |
| C43 | H81 | 1.086219 |
| C44 | H82 | 1.092714 |
| C44 | H84 | 1.087539 |
| C44 | H83 | 1.087177 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2068.66039095 | Eh |
| Nuclear Repulsion | 5418.58262501 | Eh |
| Electronic Energy | -7487.24301596 | Eh |
| One Electron Energy | -13574.21868706 | Eh |
| Two Electron Energy | 6086.97567110 | Eh |
| Potential Energy | -4128.34021863 | Eh |
| Kinetic Energy | 2059.67982768 | Eh |
| Virial Ratio | 2.00436017 | |
| Dispersion correction | -0.049654640 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.41408 | 2.70009 | 0.28601 |
| y | -5.61808 | 8.09103 | 2.47295 |
| z | -5.54054 | 3.95327 | -1.58727 |
| μ [Debye] | 7.50441 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2068.66039095 | Eh |
| Nuclear Repulsion | 5418.58262501 | Eh |
| Zero point vibrational energy | 0.71802189 | Eh |
| Dispersion correction | -0.049654640 | Eh |
Report data
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