GENERAL INFO
| Title: | Cyenopyrafen_CONF46_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347793 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H31N3O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C20 | 1.355715 |
| O1 | C16 | 1.372956 |
| O2 | C20 | 1.194997 |
| N3 | C15 | 1.356832 |
| N3 | C27 | 1.442636 |
| N3 | N4 | 1.319274 |
| N4 | C25 | 1.320952 |
| N5 | C29 | 1.152457 |
| C6 | C9 | 1.534510 |
| C6 | C8 | 1.528685 |
| C6 | C7 | 1.523955 |
| C6 | C10 | 1.534171 |
| C7 | C13 | 1.391462 |
| C7 | C12 | 1.395893 |
| C8 | H32 | 1.091392 |
| C8 | H30 | 1.090719 |
| C8 | H31 | 1.091325 |
| C9 | H35 | 1.090311 |
| C9 | H33 | 1.091762 |
| C9 | H34 | 1.091160 |
| C10 | H38 | 1.090257 |
| C10 | H36 | 1.091688 |
| C10 | H37 | 1.090716 |
| C11 | C22 | 1.537506 |
| C11 | C21 | 1.527668 |
| C11 | C23 | 1.530631 |
| C11 | C20 | 1.517847 |
| C12 | H39 | 1.082736 |
| C12 | C17 | 1.382002 |
| C13 | H40 | 1.080991 |
| C13 | C18 | 1.387553 |
| C14 | C18 | 1.387786 |
| C14 | C17 | 1.391603 |
| C14 | C19 | 1.481287 |
| C15 | C24 | 1.381936 |
| C15 | C16 | 1.453651 |
| C16 | C19 | 1.342541 |
| C17 | H41 | 1.082825 |
| C18 | H42 | 1.082008 |
| C19 | C29 | 1.424445 |
| C21 | H44 | 1.090676 |
| C21 | H43 | 1.090952 |
| C21 | H45 | 1.089633 |
| C22 | H47 | 1.091831 |
| C22 | H46 | 1.089523 |
| C22 | H48 | 1.091104 |
| C23 | H51 | 1.088588 |
| C23 | H49 | 1.090996 |
| C23 | H50 | 1.090711 |
| C24 | C25 | 1.406195 |
| C24 | C26 | 1.489608 |
| C25 | C28 | 1.488449 |
| C26 | H53 | 1.092076 |
| C26 | H52 | 1.088534 |
| C26 | H54 | 1.091152 |
| C27 | H56 | 1.088794 |
| C27 | H55 | 1.086276 |
| C27 | H57 | 1.086140 |
| C28 | H60 | 1.087956 |
| C28 | H59 | 1.091363 |
| C28 | H58 | 1.091601 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1248.02226295 | Eh |
| Nuclear Repulsion | 2865.16065466 | Eh |
| Electronic Energy | -4113.18291761 | Eh |
| One Electron Energy | -7389.09713813 | Eh |
| Two Electron Energy | 3275.91422052 | Eh |
| Potential Energy | -2490.47062145 | Eh |
| Kinetic Energy | 1242.44835850 | Eh |
| Virial Ratio | 2.00448623 | |
| Dispersion correction | -0.035424592 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.17001 | -25.46041 | 1.70959 |
| y | -16.28250 | 14.87102 | -1.41147 |
| z | 12.14831 | -10.82184 | 1.32647 |
| μ [Debye] | 6.56674 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1248.02226295 | Eh |
| Final Single Point Energy | -1248.05768754 | |
| Nuclear Repulsion | 2865.16065466 | Eh |
| Dispersion correction | -0.035424592 | Eh |
Report data
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