GENERAL INFO
| Title: | Pyridaphenthion_CONF94_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/393400 |
| 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 | 1.913331 |
| P2 | O4 | 1.587267 |
| P2 | O5 | 1.585268 |
| P2 | O3 | 1.641543 |
| O3 | C10 | 1.354761 |
| O4 | C16 | 1.443554 |
| O5 | C17 | 1.442976 |
| O6 | C11 | 1.222089 |
| N7 | C9 | 1.426446 |
| N7 | N8 | 1.335723 |
| N7 | C11 | 1.383706 |
| N8 | C10 | 1.277318 |
| C9 | C15 | 1.387994 |
| C9 | C14 | 1.387525 |
| C10 | C12 | 1.423995 |
| C11 | C13 | 1.449562 |
| C12 | C13 | 1.344272 |
| C12 | H23 | 1.081991 |
| C13 | H24 | 1.081500 |
| C14 | C18 | 1.386843 |
| C14 | H25 | 1.081471 |
| C15 | H26 | 1.082715 |
| C15 | C19 | 1.386479 |
| C16 | C21 | 1.508416 |
| C16 | H27 | 1.088522 |
| C16 | H28 | 1.091732 |
| C17 | H29 | 1.091916 |
| C17 | C22 | 1.509092 |
| C17 | H30 | 1.088498 |
| C18 | C20 | 1.388046 |
| C18 | H31 | 1.082093 |
| C19 | H32 | 1.082122 |
| C19 | C20 | 1.387896 |
| C20 | H33 | 1.082193 |
| C21 | H34 | 1.090763 |
| C21 | H35 | 1.090545 |
| C21 | H36 | 1.090475 |
| C22 | H37 | 1.090252 |
| C22 | H39 | 1.090768 |
| C22 | H38 | 1.090257 |
Solvation input
| CPCM Dielectric | -0.03395983Eh |
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 | -1693.88453371 | Eh |
| Nuclear Repulsion | 2231.93051205 | Eh |
| Electronic Energy | -3925.81504576 | Eh |
| One Electron Energy | -6762.21602009 | Eh |
| Two Electron Energy | 2836.40097433 | Eh |
| Potential Energy | -3382.27419584 | Eh |
| Kinetic Energy | 1688.38966213 | Eh |
| Virial Ratio | 2.00325450 | |
| Dispersion correction | -0.020453306 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.92745 | 2.36036 | 0.43291 |
| y | -3.60187 | 3.42138 | -0.18049 |
| z | 1.64041 | -1.68823 | -0.04781 |
| μ [Debye] | 1.19836 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1693.88453371 | Eh |
| Final Single Point Energy | -1693.90498701 | |
| CPCM Dielectric | -0.03395983 | Eh |
| Nuclear Repulsion | 2231.93051205 | Eh |
| Dispersion correction | -0.020453306 | Eh |
Report data
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