GENERAL INFO
| Title: | Pyridaphenthion_CONF19_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/393460 |
| 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 | 1.916921 |
| P2 | O4 | 1.584553 |
| P2 | O5 | 1.584504 |
| P2 | O3 | 1.643651 |
| O3 | C10 | 1.349947 |
| O4 | C16 | 1.443325 |
| O5 | C17 | 1.442314 |
| O6 | C11 | 1.221532 |
| N7 | N8 | 1.336150 |
| N7 | C11 | 1.384294 |
| N7 | C9 | 1.426161 |
| N8 | C10 | 1.277736 |
| C9 | C14 | 1.387829 |
| C9 | C15 | 1.389132 |
| C10 | C12 | 1.423384 |
| C11 | C13 | 1.450510 |
| C12 | C13 | 1.344108 |
| C12 | H23 | 1.082066 |
| C13 | H24 | 1.081457 |
| C14 | H25 | 1.081326 |
| C14 | C18 | 1.387617 |
| C15 | H26 | 1.082740 |
| C15 | C19 | 1.385949 |
| C16 | H27 | 1.091316 |
| C16 | H28 | 1.088857 |
| C16 | C21 | 1.508877 |
| C17 | H29 | 1.089183 |
| C17 | C22 | 1.507423 |
| C17 | H30 | 1.090755 |
| C18 | C20 | 1.388052 |
| C18 | H31 | 1.082211 |
| C19 | H32 | 1.082239 |
| C19 | C20 | 1.387994 |
| C20 | H33 | 1.082347 |
| C21 | H34 | 1.089870 |
| C21 | H35 | 1.088866 |
| C21 | H36 | 1.090782 |
| C22 | H39 | 1.090523 |
| C22 | H37 | 1.090301 |
| C22 | H38 | 1.090229 |
Solvation input
| CPCM Dielectric | -0.03037704Eh |
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 | -1693.88227513 | Eh |
| Nuclear Repulsion | 2221.49306380 | Eh |
| Electronic Energy | -3915.37533894 | Eh |
| One Electron Energy | -6741.65287119 | Eh |
| Two Electron Energy | 2826.27753225 | Eh |
| Potential Energy | -3382.27679772 | Eh |
| Kinetic Energy | 1688.39452259 | Eh |
| Virial Ratio | 2.00325028 | |
| Dispersion correction | -0.019894109 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.05360 | -6.34442 | 1.70918 |
| y | -9.46474 | 9.72901 | 0.26427 |
| z | 0.80351 | 0.12506 | 0.92857 |
| μ [Debye] | 4.98956 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1693.88227513 | Eh |
| Final Single Point Energy | -1693.90216924 | |
| CPCM Dielectric | -0.03037704 | Eh |
| Nuclear Repulsion | 2221.4930638 | Eh |
| Dispersion correction | -0.019894109 | Eh |
Report data
This HTML file
