GENERAL INFO
| Title: | Flubendiamide_CONF20_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347983 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C23H22F7IN2O4S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| I1 | C32 | 2.106243 |
| S2 | O10 | 1.456174 |
| S2 | C20 | 1.786750 |
| S2 | C17 | 1.804260 |
| S2 | O11 | 1.457556 |
| F3 | C23 | 1.373546 |
| F4 | C30 | 1.330179 |
| F5 | C30 | 1.327528 |
| F6 | C30 | 1.329523 |
| F7 | C31 | 1.326601 |
| F8 | C31 | 1.331797 |
| F9 | C31 | 1.331483 |
| O12 | C21 | 1.220028 |
| O13 | C34 | 1.208101 |
| N14 | H47 | 1.007656 |
| N14 | C16 | 1.461086 |
| N14 | C21 | 1.337177 |
| N15 | C27 | 1.393860 |
| N15 | C34 | 1.363216 |
| N15 | H54 | 1.009174 |
| C16 | C17 | 1.540745 |
| C16 | C19 | 1.531770 |
| C16 | C18 | 1.528584 |
| C17 | H39 | 1.091779 |
| C17 | H40 | 1.091192 |
| C18 | H42 | 1.089455 |
| C18 | H43 | 1.090531 |
| C18 | H41 | 1.088354 |
| C19 | H45 | 1.089734 |
| C19 | H44 | 1.090544 |
| C19 | H46 | 1.087078 |
| C20 | H50 | 1.087735 |
| C20 | H48 | 1.088714 |
| C20 | H49 | 1.087039 |
| C21 | C22 | 1.507358 |
| C22 | C32 | 1.393749 |
| C22 | C25 | 1.399641 |
| C23 | C24 | 1.512910 |
| C23 | C31 | 1.545018 |
| C23 | C30 | 1.544463 |
| C24 | C28 | 1.389284 |
| C24 | C29 | 1.389563 |
| C25 | C34 | 1.507573 |
| C25 | C35 | 1.392111 |
| C26 | C28 | 1.387472 |
| C26 | C27 | 1.405279 |
| C26 | C36 | 1.502335 |
| C27 | C33 | 1.394845 |
| C28 | H51 | 1.080650 |
| C29 | H52 | 1.079536 |
| C29 | C33 | 1.382845 |
| C32 | C37 | 1.385636 |
| C33 | H53 | 1.076095 |
| C35 | H55 | 1.080851 |
| C35 | C38 | 1.380989 |
| C36 | H57 | 1.092412 |
| C36 | H58 | 1.088149 |
| C36 | H56 | 1.091359 |
| C37 | H59 | 1.080941 |
| C37 | C38 | 1.384488 |
| C38 | H60 | 1.081507 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2695.30146574 | Eh |
| Nuclear Repulsion | 5418.74686676 | Eh |
| Electronic Energy | -8114.04833250 | Eh |
| One Electron Energy | -14608.84534666 | Eh |
| Two Electron Energy | 6494.79701416 | Eh |
| Potential Energy | -5197.92119784 | Eh |
| Kinetic Energy | 2502.61973210 | Eh |
| Virial Ratio | 2.07699201 | |
| Dispersion correction | -0.045273922 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 351.39484 | -352.86731 | -1.47247 |
| y | -28.27470 | 27.98279 | -0.29191 |
| z | -116.51490 | 117.83291 | 1.31801 |
| μ [Debye] | 5.07758 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2695.30146574 | Eh |
| Final Single Point Energy | -2695.34673967 | |
| Nuclear Repulsion | 5418.74686676 | Eh |
| Dispersion correction | -0.045273922 | Eh |
Report data
This HTML file
