GENERAL INFO
| Title: | Pyridaphenthion_CONF34_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/393444 |
| 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 | 1.912883 |
| P2 | O5 | 1.581093 |
| P2 | O4 | 1.587771 |
| P2 | O3 | 1.644687 |
| O3 | C10 | 1.349382 |
| O4 | C16 | 1.444451 |
| O5 | C17 | 1.446160 |
| O6 | C11 | 1.221674 |
| N7 | C9 | 1.426654 |
| N7 | C11 | 1.382172 |
| N7 | N8 | 1.336300 |
| N8 | C10 | 1.277687 |
| C9 | C14 | 1.387918 |
| C9 | C15 | 1.388013 |
| C10 | C12 | 1.423410 |
| C11 | C13 | 1.450406 |
| C12 | C13 | 1.343962 |
| C12 | H23 | 1.081880 |
| C13 | H24 | 1.081344 |
| C14 | H25 | 1.081306 |
| C14 | C18 | 1.387206 |
| C15 | C19 | 1.386604 |
| C15 | H26 | 1.082582 |
| C16 | H27 | 1.090593 |
| C16 | C21 | 1.504850 |
| C16 | H28 | 1.089189 |
| C17 | H30 | 1.088632 |
| C17 | H29 | 1.090559 |
| C17 | C22 | 1.507800 |
| C18 | C20 | 1.387993 |
| C18 | H31 | 1.082090 |
| C19 | H32 | 1.082000 |
| C19 | C20 | 1.387747 |
| C20 | H33 | 1.082206 |
| C21 | H34 | 1.090667 |
| C21 | H35 | 1.089720 |
| C21 | H36 | 1.090218 |
| C22 | H38 | 1.090797 |
| C22 | H37 | 1.089297 |
| C22 | H39 | 1.089873 |
Solvation input
| CPCM Dielectric | -0.03205426Eh |
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 | -1693.88358128 | Eh |
| Nuclear Repulsion | 2244.64948259 | Eh |
| Electronic Energy | -3938.53306387 | Eh |
| One Electron Energy | -6787.56042868 | Eh |
| Two Electron Energy | 2849.02736480 | Eh |
| Potential Energy | -3382.28008031 | Eh |
| Kinetic Energy | 1688.39649903 | Eh |
| Virial Ratio | 2.00324988 | |
| Dispersion correction | -0.021717310 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.07284 | -5.97063 | 2.10222 |
| y | -4.29050 | 4.89862 | 0.60812 |
| z | -15.02910 | 13.75190 | -1.27720 |
| μ [Debye] | 6.44052 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1693.88358128 | Eh |
| Final Single Point Energy | -1693.90529859 | |
| CPCM Dielectric | -0.03205426 | Eh |
| Nuclear Repulsion | 2244.64948259 | Eh |
| Dispersion correction | -0.021717310 | Eh |
Report data
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