GENERAL INFO
| Title: | Fenpyroximate_Z_CONF31_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346216 |
| 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 | C8 | 1.449263 |
| O1 | C12 | 1.327993 |
| O2 | C15 | 1.336015 |
| O2 | C26 | 1.375788 |
| O3 | N7 | 1.370026 |
| O3 | C22 | 1.403601 |
| O4 | C12 | 1.203986 |
| N5 | C15 | 1.341913 |
| N5 | C25 | 1.439588 |
| N5 | N6 | 1.337557 |
| N6 | C16 | 1.314179 |
| N7 | C24 | 1.270268 |
| C8 | C10 | 1.524652 |
| C8 | C11 | 1.524186 |
| C8 | C9 | 1.524500 |
| C9 | H34 | 1.087026 |
| C9 | H32 | 1.090980 |
| C9 | H33 | 1.090901 |
| C10 | H37 | 1.090929 |
| C10 | H36 | 1.087068 |
| C10 | H35 | 1.091248 |
| C11 | H38 | 1.090683 |
| C11 | H40 | 1.089845 |
| C11 | H39 | 1.090684 |
| C12 | C13 | 1.486185 |
| C13 | C18 | 1.392554 |
| C13 | C19 | 1.390934 |
| C14 | C15 | 1.383914 |
| C14 | C24 | 1.441104 |
| C14 | C16 | 1.416175 |
| C16 | C23 | 1.488710 |
| C17 | C21 | 1.389333 |
| C17 | C20 | 1.390606 |
| C17 | C22 | 1.505834 |
| C18 | C20 | 1.382346 |
| C18 | H41 | 1.080792 |
| C19 | C21 | 1.383360 |
| C19 | H42 | 1.081721 |
| C20 | H43 | 1.083943 |
| C21 | H44 | 1.081010 |
| C22 | H46 | 1.095127 |
| C22 | H45 | 1.093465 |
| C23 | H48 | 1.091114 |
| C23 | H47 | 1.087936 |
| C23 | H49 | 1.091069 |
| C24 | H50 | 1.090677 |
| C25 | H53 | 1.086769 |
| C25 | H51 | 1.085957 |
| C25 | H52 | 1.090088 |
| C26 | C28 | 1.385799 |
| C26 | C27 | 1.383866 |
| C27 | H54 | 1.082442 |
| C27 | C29 | 1.387742 |
| C28 | H55 | 1.082001 |
| C28 | C30 | 1.384348 |
| C29 | C31 | 1.384611 |
| C29 | H56 | 1.081683 |
| C30 | C31 | 1.387551 |
| C30 | H57 | 1.082158 |
| C31 | H58 | 1.081077 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1396.02891634 | Eh |
| Nuclear Repulsion | 3071.32072842 | Eh |
| Electronic Energy | -4467.34964476 | Eh |
| One Electron Energy | -8006.57135569 | Eh |
| Two Electron Energy | 3539.22171093 | Eh |
| Potential Energy | -2786.13868732 | Eh |
| Kinetic Energy | 1390.10977098 | Eh |
| Virial Ratio | 2.00425804 | |
| Dispersion correction | -0.033525839 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.93837 | -25.51274 | 0.42563 |
| y | -6.46370 | 6.17137 | -0.29232 |
| z | -1.94123 | 2.82213 | 0.88089 |
| μ [Debye] | 2.59536 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1396.02891634 | Eh |
| Final Single Point Energy | -1396.06244218 | |
| Nuclear Repulsion | 3071.32072842 | Eh |
| Dispersion correction | -0.033525839 | Eh |
Report data
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