GENERAL INFO
| Title: | Fenpyroximate_Z_CONF90_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346197 |
| 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 | 1.328049 |
| O1 | C8 | 1.449978 |
| O2 | C15 | 1.336516 |
| O2 | C26 | 1.373763 |
| O3 | N7 | 1.367944 |
| O3 | C22 | 1.405411 |
| O4 | C12 | 1.203709 |
| N5 | C25 | 1.439906 |
| N5 | N6 | 1.337044 |
| N5 | C15 | 1.341764 |
| N6 | C16 | 1.314686 |
| N7 | C24 | 1.269513 |
| C8 | C11 | 1.524764 |
| C8 | C9 | 1.524852 |
| C8 | C10 | 1.523957 |
| C9 | H34 | 1.091103 |
| C9 | H32 | 1.087080 |
| C9 | H33 | 1.090918 |
| C10 | H37 | 1.090741 |
| C10 | H35 | 1.089904 |
| C10 | H36 | 1.090637 |
| C11 | H39 | 1.090904 |
| C11 | H38 | 1.090933 |
| C11 | H40 | 1.087028 |
| C12 | C13 | 1.486699 |
| C13 | C18 | 1.391968 |
| C13 | C19 | 1.392165 |
| C14 | C24 | 1.442174 |
| C14 | C16 | 1.415166 |
| C14 | C15 | 1.383139 |
| C16 | C23 | 1.488217 |
| C17 | C21 | 1.389914 |
| C17 | C20 | 1.389663 |
| C17 | C22 | 1.505447 |
| C18 | C20 | 1.383120 |
| C18 | H41 | 1.081561 |
| C19 | H42 | 1.080933 |
| C19 | C21 | 1.383021 |
| C20 | H43 | 1.080871 |
| C21 | H44 | 1.083807 |
| C22 | H46 | 1.096196 |
| C22 | H45 | 1.093159 |
| C23 | H47 | 1.091231 |
| C23 | H48 | 1.087844 |
| C23 | H49 | 1.090928 |
| C24 | H50 | 1.090654 |
| C25 | H52 | 1.087338 |
| C25 | H53 | 1.090046 |
| C25 | H51 | 1.085590 |
| C26 | C27 | 1.384951 |
| C26 | C28 | 1.385337 |
| C27 | C29 | 1.387062 |
| C27 | H54 | 1.082491 |
| C28 | H55 | 1.081757 |
| C28 | C30 | 1.383965 |
| C29 | H56 | 1.082111 |
| C29 | C31 | 1.386122 |
| C30 | H57 | 1.081578 |
| C30 | C31 | 1.387693 |
| C31 | H58 | 1.081599 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1396.02752702 | Eh |
| Nuclear Repulsion | 3074.31453909 | Eh |
| Electronic Energy | -4470.34206611 | Eh |
| One Electron Energy | -8012.60050844 | Eh |
| Two Electron Energy | 3542.25844233 | Eh |
| Potential Energy | -2786.14385073 | Eh |
| Kinetic Energy | 1390.11632371 | Eh |
| Virial Ratio | 2.00425231 | |
| Dispersion correction | -0.032913128 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.50199 | -22.21097 | 0.29102 |
| y | -6.93573 | 6.85128 | -0.08446 |
| z | 3.35852 | -2.30356 | 1.05496 |
| μ [Debye] | 2.78992 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1396.02752702 | Eh |
| Final Single Point Energy | -1396.06044015 | |
| Nuclear Repulsion | 3074.31453909 | Eh |
| Dispersion correction | -0.032913128 | Eh |
Report data
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