GENERAL INFO
| Title: | polyoxin_CONF144_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/467102 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C17H24N5O13 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C22 | 1.379642 |
| O1 | C19 | 1.435709 |
| O2 | H42 | 0.963508 |
| O2 | C20 | 1.407032 |
| O3 | H43 | 0.966005 |
| O3 | C21 | 1.401533 |
| O4 | C24 | 1.261018 |
| O5 | C24 | 1.226837 |
| O6 | C26 | 1.221367 |
| O7 | C27 | 1.215725 |
| O8 | C29 | 1.398434 |
| O8 | H55 | 0.967789 |
| O9 | C31 | 1.398077 |
| O9 | H56 | 0.977179 |
| O10 | C32 | 1.210032 |
| O11 | H57 | 0.987615 |
| O11 | C33 | 1.400249 |
| O12 | C34 | 1.424635 |
| O12 | C35 | 1.341347 |
| O13 | C35 | 1.216405 |
| N14 | C26 | 1.367327 |
| N14 | C22 | 1.487529 |
| N14 | C25 | 1.363799 |
| N15 | C23 | 1.442495 |
| N15 | C27 | 1.343818 |
| N15 | H41 | 1.012291 |
| N16 | C26 | 1.364965 |
| N16 | H47 | 1.009621 |
| N16 | C32 | 1.400364 |
| N17 | H50 | 1.013379 |
| N17 | C28 | 1.451856 |
| N17 | H49 | 1.011529 |
| N18 | C35 | 1.345417 |
| N18 | H58 | 1.012077 |
| N18 | H59 | 1.005739 |
| C19 | C20 | 1.526262 |
| C19 | H36 | 1.092965 |
| C19 | C23 | 1.532585 |
| C20 | H37 | 1.095490 |
| C20 | C21 | 1.532323 |
| C21 | H38 | 1.091999 |
| C21 | C22 | 1.545627 |
| C22 | H39 | 1.096357 |
| C23 | H40 | 1.095870 |
| C23 | C24 | 1.561634 |
| C25 | H44 | 1.077093 |
| C25 | C30 | 1.345902 |
| C27 | C28 | 1.540986 |
| C28 | C29 | 1.535535 |
| C28 | H45 | 1.096812 |
| C29 | H46 | 1.097936 |
| C29 | C31 | 1.536773 |
| C30 | C33 | 1.503292 |
| C30 | C32 | 1.446337 |
| C31 | H48 | 1.105799 |
| C31 | C34 | 1.528320 |
| C33 | H52 | 1.091250 |
| C33 | H51 | 1.100163 |
| C34 | H53 | 1.090609 |
| C34 | H54 | 1.090899 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1914.39425637 | Eh |
| Nuclear Repulsion | 4301.97870574 | Eh |
| Electronic Energy | -6216.37296211 | Eh |
| One Electron Energy | -11214.63383078 | Eh |
| Two Electron Energy | 4998.26086867 | Eh |
| Potential Energy | -3821.36505899 | Eh |
| Kinetic Energy | 1906.97080262 | Eh |
| Virial Ratio | 2.00389280 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.35400 | 16.71764 | 0.36364 |
| y | -1.95708 | 2.56493 | 0.60786 |
| z | 4.00924 | -2.19427 | 1.81497 |
| μ [Debye] | 4.95215 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1914.39425637 | Eh |
| Dispersion correction | -0.04120086 | Eh |
| Final Single Point Energy | -1914.43545723 | Eh |
| Nuclear Repulsion | 4301.97870574 | Eh |
Report data
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