GENERAL INFO
| Title: | Pyridaphenthion_CONF101_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/393477 |
| 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 | 1.915500 |
| P2 | O5 | 1.591598 |
| P2 | O4 | 1.588187 |
| P2 | O3 | 1.630145 |
| O3 | C10 | 1.351389 |
| O4 | C16 | 1.443500 |
| O5 | C17 | 1.440386 |
| O6 | C11 | 1.222473 |
| N7 | N8 | 1.335370 |
| N7 | C9 | 1.428125 |
| N7 | C11 | 1.379998 |
| N8 | C10 | 1.278080 |
| C9 | C14 | 1.385678 |
| C9 | C15 | 1.385919 |
| C10 | C12 | 1.424047 |
| C11 | C13 | 1.449424 |
| C12 | C13 | 1.344445 |
| C12 | H23 | 1.082026 |
| C13 | H24 | 1.081456 |
| C14 | H25 | 1.082549 |
| C14 | C18 | 1.387461 |
| C15 | H26 | 1.082414 |
| C15 | C19 | 1.386894 |
| C16 | H28 | 1.091861 |
| C16 | H27 | 1.090183 |
| C16 | C21 | 1.506507 |
| C17 | H29 | 1.088833 |
| C17 | H30 | 1.091870 |
| C17 | C22 | 1.509086 |
| C18 | H31 | 1.082109 |
| C18 | C20 | 1.387950 |
| C19 | H32 | 1.082034 |
| C19 | C20 | 1.388681 |
| C20 | H33 | 1.082195 |
| C21 | H35 | 1.090967 |
| C21 | H36 | 1.091023 |
| C21 | H34 | 1.089782 |
| C22 | H37 | 1.090915 |
| C22 | H38 | 1.091186 |
| C22 | H39 | 1.090237 |
Solvation input
| CPCM Dielectric | -0.03447840Eh |
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 | -1693.88393000 | Eh |
| Nuclear Repulsion | 2215.73423287 | Eh |
| Electronic Energy | -3909.61816286 | Eh |
| One Electron Energy | -6730.47823009 | Eh |
| Two Electron Energy | 2820.86006723 | Eh |
| Potential Energy | -3382.28528083 | Eh |
| Kinetic Energy | 1688.40135083 | Eh |
| Virial Ratio | 2.00324720 | |
| Dispersion correction | -0.020487811 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.15457 | -7.71945 | 2.43513 |
| y | -14.41830 | 13.65087 | -0.76743 |
| z | -8.24680 | 7.90090 | -0.34590 |
| μ [Debye] | 6.54898 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1693.88393 | Eh |
| Final Single Point Energy | -1693.90441781 | |
| CPCM Dielectric | -0.0344784 | Eh |
| Nuclear Repulsion | 2215.73423287 | Eh |
| Dispersion correction | -0.020487811 | Eh |
Report data
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