GENERAL INFO
| Title: | polyoxin_CONF4_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/398714 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H25N5O13 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C19 | 1.418838 |
| O1 | C22 | 1.389883 |
| O2 | H42 | 0.964536 |
| O2 | C20 | 1.397099 |
| O3 | C21 | 1.391536 |
| O3 | H43 | 0.968809 |
| O4 | H49 | 0.967141 |
| O4 | C24 | 1.328783 |
| O5 | C24 | 1.198863 |
| O6 | C26 | 1.224589 |
| O7 | C27 | 1.221102 |
| O8 | C29 | 1.404913 |
| O8 | H56 | 0.966883 |
| O9 | H57 | 0.972492 |
| O9 | C31 | 1.405486 |
| O10 | C32 | 1.208124 |
| O11 | H58 | 0.966935 |
| O11 | C33 | 1.402420 |
| O12 | C35 | 1.332270 |
| O12 | C34 | 1.427860 |
| O13 | C35 | 1.215819 |
| N14 | C22 | 1.481991 |
| N14 | C25 | 1.372909 |
| N14 | C26 | 1.369526 |
| N15 | H41 | 1.011688 |
| N15 | C23 | 1.435717 |
| N15 | C27 | 1.347364 |
| N16 | C32 | 1.396606 |
| N16 | C26 | 1.359490 |
| N16 | H47 | 1.010906 |
| N17 | H51 | 1.011495 |
| N17 | C28 | 1.451998 |
| N17 | H50 | 1.013658 |
| N18 | C35 | 1.347684 |
| N18 | H59 | 1.007182 |
| N18 | H60 | 1.003927 |
| C19 | H36 | 1.092571 |
| C19 | C23 | 1.543723 |
| C19 | C20 | 1.523865 |
| C20 | C21 | 1.530268 |
| C20 | H37 | 1.100364 |
| C21 | H38 | 1.094199 |
| C21 | C22 | 1.544154 |
| C22 | H39 | 1.096835 |
| C23 | H40 | 1.094120 |
| C23 | C24 | 1.520844 |
| C25 | H44 | 1.077684 |
| C25 | C30 | 1.344519 |
| C27 | C28 | 1.526349 |
| C28 | C29 | 1.547128 |
| C28 | H45 | 1.097526 |
| C29 | C31 | 1.535775 |
| C29 | H46 | 1.093110 |
| C30 | C32 | 1.449498 |
| C30 | C33 | 1.503213 |
| C31 | H48 | 1.097986 |
| C31 | C34 | 1.532313 |
| C33 | H53 | 1.089718 |
| C33 | H52 | 1.097581 |
| C34 | H54 | 1.089102 |
| C34 | H55 | 1.094161 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1914.89977111 | Eh |
| Nuclear Repulsion | 4588.28177074 | Eh |
| Electronic Energy | -6503.18154185 | Eh |
| One Electron Energy | -11758.13856327 | Eh |
| Two Electron Energy | 5254.95702142 | Eh |
| Potential Energy | -3822.32490088 | Eh |
| Kinetic Energy | 1907.42512977 | Eh |
| Virial Ratio | 2.00391871 | |
| Dispersion correction | -0.049000854 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.51981 | -3.43450 | -1.91469 |
| y | 2.62323 | -1.93910 | 0.68413 |
| z | -7.11119 | 7.31581 | 0.20463 |
| μ [Debye] | 5.19419 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1914.89977111 | Eh |
| Final Single Point Energy | -1914.94877196 | |
| Nuclear Repulsion | 4588.28177074 | Eh |
| Dispersion correction | -0.049000854 | Eh |
Report data
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