GENERAL INFO
| Title: | Pyridaphenthion_CONF31_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/393447 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C14H17N2O4PS |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | P2 | 1.911452 |
| P2 | O4 | 1.579605 |
| P2 | O5 | 1.586983 |
| P2 | O3 | 1.648470 |
| O3 | C10 | 1.348720 |
| O4 | C16 | 1.449537 |
| O5 | C17 | 1.443896 |
| O6 | C11 | 1.221930 |
| N7 | C11 | 1.382308 |
| N7 | N8 | 1.335769 |
| N7 | C9 | 1.426807 |
| N8 | C10 | 1.277853 |
| C9 | C15 | 1.387657 |
| C9 | C14 | 1.388345 |
| C10 | C12 | 1.423559 |
| C11 | C13 | 1.450813 |
| C12 | H23 | 1.082105 |
| C12 | C13 | 1.344423 |
| C13 | H24 | 1.081426 |
| C14 | H25 | 1.082715 |
| C14 | C18 | 1.386615 |
| C15 | H26 | 1.081540 |
| C15 | C19 | 1.387280 |
| C16 | C21 | 1.506361 |
| C16 | H27 | 1.091045 |
| C16 | H28 | 1.089650 |
| C17 | C22 | 1.505920 |
| C17 | H29 | 1.089304 |
| C17 | H30 | 1.090926 |
| C18 | C20 | 1.388133 |
| C18 | H31 | 1.082093 |
| C19 | C20 | 1.388327 |
| C19 | H32 | 1.082037 |
| C20 | H33 | 1.082190 |
| C21 | H34 | 1.089960 |
| C21 | H35 | 1.090685 |
| C21 | H36 | 1.090248 |
| C22 | H38 | 1.090463 |
| C22 | H37 | 1.090697 |
| C22 | H39 | 1.089987 |
Solvation input
| CPCM Dielectric | -0.03219589Eh |
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 | -1693.88520118 | Eh |
| Nuclear Repulsion | 2236.52161328 | Eh |
| Electronic Energy | -3930.40681446 | Eh |
| One Electron Energy | -6771.26294557 | Eh |
| Two Electron Energy | 2840.85613111 | Eh |
| Potential Energy | -3382.27522752 | Eh |
| Kinetic Energy | 1688.39002635 | Eh |
| Virial Ratio | 2.00325468 | |
| Dispersion correction | -0.021409675 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.95878 | -2.56813 | 1.39065 |
| y | -5.85015 | 5.86050 | 0.01035 |
| z | 12.41576 | -10.27500 | 2.14076 |
| μ [Debye] | 6.48875 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1693.88520118 | Eh |
| Final Single Point Energy | -1693.90661085 | |
| CPCM Dielectric | -0.03219589 | Eh |
| Nuclear Repulsion | 2236.52161328 | Eh |
| Dispersion correction | -0.021409675 | Eh |
Report data
This HTML file
