GENERAL INFO
| Title: | Acynonapyr_CONF471_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348678 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H26F6N2O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C32 | 1.337671 |
| F2 | C32 | 1.340237 |
| F3 | C32 | 1.336932 |
| F4 | C33 | 1.335214 |
| F5 | C33 | 1.339812 |
| F6 | C33 | 1.338966 |
| O7 | C16 | 1.433102 |
| O7 | C20 | 1.351520 |
| O8 | N10 | 1.414013 |
| O8 | C21 | 1.338192 |
| O9 | C31 | 1.411606 |
| O9 | C22 | 1.343339 |
| N10 | C12 | 1.458715 |
| N10 | C13 | 1.460942 |
| N11 | C29 | 1.327993 |
| N11 | C21 | 1.311164 |
| C12 | C14 | 1.535237 |
| C12 | C17 | 1.532246 |
| C12 | H36 | 1.092898 |
| C13 | C18 | 1.530910 |
| C13 | C15 | 1.535820 |
| C13 | H37 | 1.091874 |
| C14 | C16 | 1.519945 |
| C14 | H39 | 1.093017 |
| C14 | H38 | 1.093043 |
| C15 | H41 | 1.093373 |
| C15 | C16 | 1.525843 |
| C15 | H40 | 1.093358 |
| C16 | H42 | 1.091239 |
| C17 | H43 | 1.092622 |
| C17 | C19 | 1.527833 |
| C17 | H44 | 1.092381 |
| C18 | C19 | 1.526709 |
| C18 | H46 | 1.092216 |
| C18 | H45 | 1.092436 |
| C19 | H48 | 1.091988 |
| C19 | H47 | 1.090842 |
| C20 | C23 | 1.382791 |
| C20 | C22 | 1.405757 |
| C21 | C24 | 1.401649 |
| C22 | C25 | 1.388620 |
| C23 | C26 | 1.386239 |
| C23 | H49 | 1.082009 |
| C24 | C28 | 1.371205 |
| C24 | H50 | 1.080823 |
| C25 | H51 | 1.080604 |
| C25 | C27 | 1.391859 |
| C26 | C27 | 1.384248 |
| C26 | H52 | 1.081340 |
| C27 | C32 | 1.497948 |
| C28 | C30 | 1.397159 |
| C28 | H53 | 1.082176 |
| C29 | H54 | 1.083330 |
| C29 | C30 | 1.381521 |
| C30 | C33 | 1.491051 |
| C31 | H55 | 1.098259 |
| C31 | C34 | 1.514986 |
| C31 | H56 | 1.096795 |
| C34 | H58 | 1.092937 |
| C34 | H57 | 1.092543 |
| C34 | C35 | 1.521777 |
| C35 | H61 | 1.091499 |
| C35 | H59 | 1.089907 |
| C35 | H60 | 1.089725 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1864.65204358 | Eh |
| Nuclear Repulsion | 3840.34204589 | Eh |
| Electronic Energy | -5704.99408947 | Eh |
| One Electron Energy | -10199.17358853 | Eh |
| Two Electron Energy | 4494.17949906 | Eh |
| Potential Energy | -3722.05438629 | Eh |
| Kinetic Energy | 1857.40234271 | Eh |
| Virial Ratio | 2.00390314 | |
| Dispersion correction | -0.033898115 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.01275 | -24.45822 | 0.55453 |
| y | 51.32760 | -49.89649 | 1.43111 |
| z | 9.75926 | -9.26156 | 0.49770 |
| μ [Debye] | 4.10112 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.65204358 | Eh |
| Final Single Point Energy | -1864.6859417 | |
| Nuclear Repulsion | 3840.34204589 | Eh |
| Dispersion correction | -0.033898115 | Eh |
Report data
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