GENERAL INFO
| Title: | Pyridaphenthion_CONF51_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/393429 |
| 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 | 1.910717 |
| P2 | O4 | 1.582197 |
| P2 | O3 | 1.640932 |
| P2 | O5 | 1.591298 |
| O3 | C10 | 1.351108 |
| O4 | C16 | 1.447326 |
| O5 | C17 | 1.441237 |
| O6 | C11 | 1.221810 |
| N7 | C9 | 1.426749 |
| N7 | C11 | 1.383119 |
| N7 | N8 | 1.336244 |
| N8 | C10 | 1.277964 |
| C9 | C15 | 1.387571 |
| C9 | C14 | 1.387731 |
| C10 | C12 | 1.423596 |
| C11 | C13 | 1.449931 |
| C12 | H23 | 1.082126 |
| C12 | C13 | 1.344008 |
| C13 | H24 | 1.081446 |
| C14 | H25 | 1.082559 |
| C14 | C18 | 1.386689 |
| C15 | C19 | 1.386980 |
| C15 | H26 | 1.081303 |
| C16 | H27 | 1.088967 |
| C16 | C21 | 1.508293 |
| C16 | H28 | 1.091190 |
| C17 | H29 | 1.088927 |
| C17 | C22 | 1.507886 |
| C17 | H30 | 1.091250 |
| C18 | H31 | 1.081972 |
| C18 | C20 | 1.387943 |
| C19 | C20 | 1.388067 |
| C19 | H32 | 1.082078 |
| C20 | H33 | 1.082058 |
| C21 | H36 | 1.088335 |
| C21 | H35 | 1.090829 |
| C21 | H34 | 1.090251 |
| C22 | H38 | 1.090603 |
| C22 | H37 | 1.091024 |
| C22 | H39 | 1.090341 |
Solvation input
| CPCM Dielectric | -0.03494717Eh |
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 | -1693.88411823 | Eh |
| Nuclear Repulsion | 2215.24651213 | Eh |
| Electronic Energy | -3909.13063036 | Eh |
| One Electron Energy | -6729.04784658 | Eh |
| Two Electron Energy | 2819.91721622 | Eh |
| Potential Energy | -3382.27798963 | Eh |
| Kinetic Energy | 1688.39387139 | Eh |
| Virial Ratio | 2.00325176 | |
| Dispersion correction | -0.020215176 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.55364 | -8.63266 | 1.92098 |
| y | -13.81220 | 13.54869 | -0.26351 |
| z | 11.17259 | -9.29616 | 1.87643 |
| μ [Debye] | 6.85842 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1693.88411823 | Eh |
| Final Single Point Energy | -1693.90433341 | |
| CPCM Dielectric | -0.03494717 | Eh |
| Nuclear Repulsion | 2215.24651213 | Eh |
| Dispersion correction | -0.020215176 | Eh |
Report data
This HTML file
