GENERAL INFO
| Title: | Pyridaphenthion_CONF7_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/393415 |
| 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 | 1.913743 |
| P2 | O5 | 1.588302 |
| P2 | O3 | 1.639784 |
| P2 | O4 | 1.586166 |
| O3 | C10 | 1.351754 |
| O4 | C16 | 1.441857 |
| O5 | C17 | 1.442726 |
| O6 | C11 | 1.221790 |
| N7 | C11 | 1.383525 |
| N7 | N8 | 1.336151 |
| N7 | C9 | 1.426171 |
| N8 | C10 | 1.277674 |
| C9 | C14 | 1.388067 |
| C9 | C15 | 1.387952 |
| C10 | C12 | 1.423785 |
| C11 | C13 | 1.449981 |
| C12 | H23 | 1.081985 |
| C12 | C13 | 1.344143 |
| C13 | H24 | 1.081444 |
| C14 | H25 | 1.082473 |
| C14 | C18 | 1.386567 |
| C15 | H26 | 1.081216 |
| C15 | C19 | 1.386836 |
| C16 | H27 | 1.091571 |
| C16 | C21 | 1.508225 |
| C16 | H28 | 1.088767 |
| C17 | H30 | 1.088639 |
| C17 | C22 | 1.508892 |
| C17 | H29 | 1.091721 |
| C18 | H31 | 1.082116 |
| C18 | C20 | 1.387814 |
| C19 | H32 | 1.082089 |
| C19 | C20 | 1.388120 |
| C20 | H33 | 1.082190 |
| C21 | H34 | 1.090231 |
| C21 | H36 | 1.090694 |
| C21 | H35 | 1.090615 |
| C22 | H38 | 1.090061 |
| C22 | H39 | 1.090606 |
| C22 | H37 | 1.090753 |
Solvation input
| CPCM Dielectric | -0.03226667Eh |
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 | -1693.88543610 | Eh |
| Nuclear Repulsion | 2213.65972524 | Eh |
| Electronic Energy | -3907.54516134 | Eh |
| One Electron Energy | -6726.20907112 | Eh |
| Two Electron Energy | 2818.66390978 | Eh |
| Potential Energy | -3382.29115700 | Eh |
| Kinetic Energy | 1688.40572090 | Eh |
| Virial Ratio | 2.00324550 | |
| Dispersion correction | -0.019504010 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.78225 | -8.64584 | 2.13642 |
| y | -8.01319 | 7.88334 | -0.12985 |
| z | -2.70667 | 2.71091 | 0.00424 |
| μ [Debye] | 5.44037 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1693.8854361 | Eh |
| Final Single Point Energy | -1693.90494011 | |
| CPCM Dielectric | -0.03226667 | Eh |
| Nuclear Repulsion | 2213.65972524 | Eh |
| Dispersion correction | -0.019504010 | Eh |
Report data
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