GENERAL INFO
| Title: | Pyridaphenthion_CONF109_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/393471 |
| 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 | 1.913797 |
| P2 | O5 | 1.589398 |
| P2 | O4 | 1.585688 |
| P2 | O3 | 1.631452 |
| O3 | C10 | 1.354863 |
| O4 | C16 | 1.444392 |
| O5 | C17 | 1.442875 |
| O6 | C11 | 1.221643 |
| N7 | C9 | 1.426692 |
| N7 | N8 | 1.337205 |
| N7 | C11 | 1.383482 |
| N8 | C10 | 1.277075 |
| C9 | C14 | 1.387952 |
| C9 | C15 | 1.388264 |
| C10 | C12 | 1.424764 |
| C11 | C13 | 1.449404 |
| C12 | H23 | 1.081826 |
| C12 | C13 | 1.343591 |
| C13 | H24 | 1.081561 |
| C14 | C18 | 1.386983 |
| C14 | H25 | 1.081604 |
| C15 | H26 | 1.082812 |
| C15 | C19 | 1.387020 |
| C16 | H27 | 1.091969 |
| C16 | H28 | 1.088741 |
| C16 | C21 | 1.508907 |
| C17 | C22 | 1.507032 |
| C17 | H30 | 1.092502 |
| C17 | H29 | 1.092521 |
| C18 | C20 | 1.388424 |
| C18 | H31 | 1.082208 |
| C19 | H32 | 1.082280 |
| C19 | C20 | 1.387929 |
| C20 | H33 | 1.082266 |
| C21 | H34 | 1.090843 |
| C21 | H35 | 1.090526 |
| C21 | H36 | 1.090413 |
| C22 | H38 | 1.091036 |
| C22 | H39 | 1.090434 |
| C22 | H37 | 1.090877 |
Solvation input
| CPCM Dielectric | -0.03358877Eh |
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 | -1693.88518803 | Eh |
| Nuclear Repulsion | 2206.53905863 | Eh |
| Electronic Energy | -3900.42424667 | Eh |
| One Electron Energy | -6711.55047735 | Eh |
| Two Electron Energy | 2811.12623068 | Eh |
| Potential Energy | -3382.25804014 | Eh |
| Kinetic Energy | 1688.37285210 | Eh |
| Virial Ratio | 2.00326488 | |
| Dispersion correction | -0.018978791 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.37955 | 0.11370 | 0.49325 |
| y | -19.95996 | 18.83139 | -1.12857 |
| z | 0.93054 | -1.12202 | -0.19148 |
| μ [Debye] | 3.16822 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1693.88518803 | Eh |
| Final Single Point Energy | -1693.90416683 | |
| CPCM Dielectric | -0.03358877 | Eh |
| Nuclear Repulsion | 2206.53905863 | Eh |
| Dispersion correction | -0.018978791 | Eh |
Report data
This HTML file
