GENERAL INFO
| Title: | Fenpyroximate_Z_CONF79_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346200 |
| 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 | 1.327753 |
| O1 | C8 | 1.449866 |
| O2 | C15 | 1.336706 |
| O2 | C26 | 1.374853 |
| O3 | N7 | 1.368543 |
| O3 | C22 | 1.404728 |
| O4 | C12 | 1.203775 |
| N5 | C25 | 1.439713 |
| N5 | N6 | 1.337289 |
| N5 | C15 | 1.341970 |
| N6 | C16 | 1.314688 |
| N7 | C24 | 1.269627 |
| C8 | C9 | 1.524752 |
| C8 | C10 | 1.524604 |
| C8 | C11 | 1.524168 |
| C9 | H34 | 1.090814 |
| C9 | H32 | 1.090884 |
| C9 | H33 | 1.086954 |
| C10 | H35 | 1.087188 |
| C10 | H36 | 1.090871 |
| C10 | H37 | 1.091068 |
| C11 | H38 | 1.090763 |
| C11 | H40 | 1.089806 |
| C11 | H39 | 1.090631 |
| C12 | C13 | 1.487865 |
| C13 | C18 | 1.391976 |
| C13 | C19 | 1.392679 |
| C14 | C16 | 1.415172 |
| C14 | C24 | 1.442063 |
| C14 | C15 | 1.382712 |
| C16 | C23 | 1.488318 |
| C17 | C21 | 1.390190 |
| C17 | C20 | 1.389641 |
| C17 | C22 | 1.505778 |
| C18 | C20 | 1.383955 |
| C18 | H41 | 1.081612 |
| C19 | H42 | 1.080923 |
| C19 | C21 | 1.382971 |
| C20 | H43 | 1.080966 |
| C21 | H44 | 1.083853 |
| C22 | H46 | 1.096104 |
| C22 | H45 | 1.093201 |
| C23 | H48 | 1.090811 |
| C23 | H49 | 1.091083 |
| C23 | H47 | 1.087848 |
| C24 | H50 | 1.090691 |
| C25 | H52 | 1.087211 |
| C25 | H53 | 1.090005 |
| C25 | H51 | 1.085847 |
| C26 | C27 | 1.385196 |
| C26 | C28 | 1.385428 |
| C27 | H54 | 1.081876 |
| C27 | C29 | 1.384290 |
| C28 | H55 | 1.082602 |
| C28 | C30 | 1.387243 |
| C29 | H56 | 1.081603 |
| C29 | C31 | 1.387910 |
| C30 | C31 | 1.386137 |
| C30 | H57 | 1.082083 |
| C31 | H58 | 1.081619 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1396.02801111 | Eh |
| Nuclear Repulsion | 3060.71625983 | Eh |
| Electronic Energy | -4456.74427093 | Eh |
| One Electron Energy | -7985.39417229 | Eh |
| Two Electron Energy | 3528.64990135 | Eh |
| Potential Energy | -2786.13173080 | Eh |
| Kinetic Energy | 1390.10371969 | Eh |
| Virial Ratio | 2.00426176 | |
| Dispersion correction | -0.032524891 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.90833 | -22.61151 | 0.29682 |
| y | -5.53452 | 5.64541 | 0.11089 |
| z | 4.24264 | -3.18818 | 1.05446 |
| μ [Debye] | 2.79861 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1396.02801111 | Eh |
| Final Single Point Energy | -1396.060536 | |
| Nuclear Repulsion | 3060.71625983 | Eh |
| Dispersion correction | -0.032524891 | Eh |
Report data
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