GENERAL INFO
| Title: | Fenpyroximate_Z_CONF60_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346207 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H27N3O4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C12 | 1.329348 |
| O1 | C8 | 1.449392 |
| O2 | C26 | 1.377374 |
| O2 | C15 | 1.336743 |
| O3 | N7 | 1.370517 |
| O3 | C22 | 1.402606 |
| O4 | C12 | 1.204084 |
| N5 | C25 | 1.439413 |
| N5 | N6 | 1.337536 |
| N5 | C15 | 1.342218 |
| N6 | C16 | 1.314657 |
| N7 | C24 | 1.270625 |
| C8 | C11 | 1.524329 |
| C8 | C10 | 1.525034 |
| C8 | C9 | 1.524868 |
| C9 | H34 | 1.091162 |
| C9 | H33 | 1.087521 |
| C9 | H32 | 1.090924 |
| C10 | H36 | 1.090913 |
| C10 | H35 | 1.087261 |
| C10 | H37 | 1.091747 |
| C11 | H38 | 1.090830 |
| C11 | H40 | 1.091088 |
| C11 | H39 | 1.089778 |
| C12 | C13 | 1.485681 |
| C13 | C18 | 1.392305 |
| C13 | C19 | 1.390957 |
| C14 | C16 | 1.415529 |
| C14 | C24 | 1.441284 |
| C14 | C15 | 1.381589 |
| C16 | C23 | 1.488413 |
| C17 | C22 | 1.505406 |
| C17 | C20 | 1.392298 |
| C17 | C21 | 1.387926 |
| C18 | C20 | 1.381360 |
| C18 | H41 | 1.081740 |
| C19 | C21 | 1.384414 |
| C19 | H42 | 1.080500 |
| C20 | H43 | 1.084261 |
| C21 | H44 | 1.080826 |
| C22 | H45 | 1.095603 |
| C22 | H46 | 1.093502 |
| C23 | H49 | 1.091241 |
| C23 | H47 | 1.091019 |
| C23 | H48 | 1.087944 |
| C24 | H50 | 1.090724 |
| C25 | H53 | 1.086341 |
| C25 | H52 | 1.089894 |
| C25 | H51 | 1.086580 |
| C26 | C28 | 1.385609 |
| C26 | C27 | 1.385244 |
| C27 | H54 | 1.082735 |
| C27 | C29 | 1.388439 |
| C28 | H55 | 1.081548 |
| C28 | C30 | 1.383493 |
| C29 | H56 | 1.082228 |
| C29 | C31 | 1.384400 |
| C30 | H57 | 1.081498 |
| C30 | C31 | 1.388086 |
| C31 | H58 | 1.081503 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1396.02829936 | Eh |
| Nuclear Repulsion | 3096.79058418 | Eh |
| Electronic Energy | -4492.81888354 | Eh |
| One Electron Energy | -8057.40219201 | Eh |
| Two Electron Energy | 3564.58330847 | Eh |
| Potential Energy | -2786.13460040 | Eh |
| Kinetic Energy | 1390.10630104 | Eh |
| Virial Ratio | 2.00426010 | |
| Dispersion correction | -0.034372726 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.97850 | -21.06231 | -0.08381 |
| y | -7.00191 | 6.62376 | -0.37815 |
| z | 11.71768 | -11.07230 | 0.64538 |
| μ [Debye] | 1.91318 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1396.02829936 | Eh |
| Final Single Point Energy | -1396.06267208 | |
| Nuclear Repulsion | 3096.79058418 | Eh |
| Dispersion correction | -0.034372726 | Eh |
Report data
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