GENERAL INFO
| Title: | Pirimiphos-methyl_CONF3_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/395774 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C11H20N3O3PS |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | P2 | 1.914857 |
| P2 | O3 | 1.631044 |
| P2 | O5 | 1.593992 |
| P2 | O4 | 1.588219 |
| O3 | C15 | 1.354834 |
| O4 | C18 | 1.431349 |
| O5 | C19 | 1.430365 |
| N6 | C11 | 1.347028 |
| N6 | C9 | 1.454475 |
| N6 | C10 | 1.454807 |
| N7 | C14 | 1.325494 |
| N7 | C11 | 1.338298 |
| N8 | C15 | 1.306216 |
| N8 | C11 | 1.339578 |
| C9 | H21 | 1.090370 |
| C9 | C12 | 1.520567 |
| C9 | H20 | 1.089882 |
| C10 | H22 | 1.090677 |
| C10 | C13 | 1.520579 |
| C10 | H23 | 1.089773 |
| C12 | H26 | 1.091351 |
| C12 | H24 | 1.090283 |
| C12 | H25 | 1.089826 |
| C13 | H27 | 1.090226 |
| C13 | H28 | 1.090358 |
| C13 | H29 | 1.091235 |
| C14 | C17 | 1.493983 |
| C14 | C16 | 1.391432 |
| C15 | C16 | 1.383395 |
| C16 | H30 | 1.080488 |
| C17 | H33 | 1.090809 |
| C17 | H32 | 1.087858 |
| C17 | H31 | 1.091405 |
| C18 | H35 | 1.090581 |
| C18 | H34 | 1.086766 |
| C18 | H36 | 1.089770 |
| C19 | H38 | 1.087457 |
| C19 | H37 | 1.090402 |
| C19 | H39 | 1.090892 |
Solvation input
| CPCM Dielectric | -0.01980705Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| P | 2.1200 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1560.93066689 | Eh |
| Nuclear Repulsion | 1906.30765632 | Eh |
| Electronic Energy | -3467.23832321 | Eh |
| One Electron Energy | -5933.62023849 | Eh |
| Two Electron Energy | 2466.38191528 | Eh |
| Potential Energy | -3116.80186280 | Eh |
| Kinetic Energy | 1555.87119592 | Eh |
| Virial Ratio | 2.00325186 | |
| Dispersion correction | -0.019147582 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.56883 | 19.46317 | -0.10566 |
| y | -8.19119 | 8.17877 | -0.01242 |
| z | 5.92469 | -5.22006 | 0.70463 |
| μ [Debye] | 1.81132 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.93066689 | Eh |
| Final Single Point Energy | -1560.94981447 | |
| CPCM Dielectric | -0.01980705 | Eh |
| Nuclear Repulsion | 1906.30765632 | Eh |
| Dispersion correction | -0.019147582 | Eh |
Report data
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