GENERAL INFO
| Title: | Pirimiphos-methyl_CONF12_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/395778 |
| 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 | 1.911736 |
| P2 | O5 | 1.591775 |
| P2 | O4 | 1.598327 |
| P2 | O3 | 1.631373 |
| O3 | C15 | 1.354128 |
| O4 | C18 | 1.430753 |
| O5 | C19 | 1.434482 |
| N6 | C10 | 1.453344 |
| N6 | C9 | 1.453337 |
| N6 | C11 | 1.344299 |
| N7 | C11 | 1.338946 |
| N7 | C14 | 1.324872 |
| N8 | C15 | 1.307003 |
| N8 | C11 | 1.341071 |
| C9 | C12 | 1.518914 |
| C9 | H20 | 1.091542 |
| C9 | H21 | 1.088957 |
| C10 | C13 | 1.519436 |
| C10 | H22 | 1.091718 |
| C10 | H23 | 1.089096 |
| C12 | H25 | 1.090027 |
| C12 | H26 | 1.091368 |
| C12 | H24 | 1.091022 |
| C13 | H28 | 1.090417 |
| C13 | H29 | 1.091488 |
| C13 | H27 | 1.091150 |
| C14 | C17 | 1.493635 |
| C14 | C16 | 1.391219 |
| C15 | C16 | 1.382829 |
| C16 | H30 | 1.080425 |
| C17 | H32 | 1.090827 |
| C17 | H31 | 1.091472 |
| C17 | H33 | 1.087843 |
| C18 | H35 | 1.087862 |
| C18 | H34 | 1.091440 |
| C18 | H36 | 1.091442 |
| C19 | H37 | 1.090245 |
| C19 | H38 | 1.090239 |
| C19 | H39 | 1.087469 |
Solvation input
| CPCM Dielectric | -0.02336519Eh |
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 | -1560.93168899 | Eh |
| Nuclear Repulsion | 1902.22975631 | Eh |
| Electronic Energy | -3463.16144531 | Eh |
| One Electron Energy | -5925.34848445 | Eh |
| Two Electron Energy | 2462.18703914 | Eh |
| Potential Energy | -3116.78548736 | Eh |
| Kinetic Energy | 1555.85379836 | Eh |
| Virial Ratio | 2.00326373 | |
| Dispersion correction | -0.019031227 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.17895 | 17.52011 | 0.34115 |
| y | -3.40027 | 4.23279 | 0.83252 |
| z | -13.74438 | 11.91543 | -1.82895 |
| μ [Debye] | 5.18086 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.93168899 | Eh |
| Final Single Point Energy | -1560.95072022 | |
| CPCM Dielectric | -0.02336519 | Eh |
| Nuclear Repulsion | 1902.22975631 | Eh |
| Dispersion correction | -0.019031227 | Eh |
Report data
This HTML file
