GENERAL INFO
| Title: | Pyridaphenthion_CONF72_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/393412 |
| 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 | 1.913206 |
| P2 | O3 | 1.639024 |
| P2 | O5 | 1.588053 |
| P2 | O4 | 1.588593 |
| O3 | C10 | 1.348929 |
| O4 | C16 | 1.443003 |
| O5 | C17 | 1.442545 |
| O6 | C11 | 1.222212 |
| N7 | C9 | 1.427608 |
| N7 | N8 | 1.337141 |
| N7 | C11 | 1.380828 |
| N8 | C10 | 1.278675 |
| C9 | C15 | 1.386121 |
| C9 | C14 | 1.387041 |
| C10 | C12 | 1.424518 |
| C11 | C13 | 1.449824 |
| C12 | H23 | 1.081965 |
| C12 | C13 | 1.343909 |
| C13 | H24 | 1.081582 |
| C14 | H25 | 1.082298 |
| C14 | C18 | 1.386664 |
| C15 | C19 | 1.387428 |
| C15 | H26 | 1.082199 |
| C16 | C21 | 1.507393 |
| C16 | H27 | 1.091688 |
| C16 | H28 | 1.089728 |
| C17 | H29 | 1.088670 |
| C17 | C22 | 1.508764 |
| C17 | H30 | 1.091821 |
| C18 | H31 | 1.082097 |
| C18 | C20 | 1.388817 |
| C19 | H32 | 1.082262 |
| C19 | C20 | 1.387802 |
| C20 | H33 | 1.082195 |
| C21 | H35 | 1.090828 |
| C21 | H36 | 1.090431 |
| C21 | H34 | 1.090716 |
| C22 | H38 | 1.090721 |
| C22 | H37 | 1.090508 |
| C22 | H39 | 1.089787 |
Solvation input
| CPCM Dielectric | -0.03313193Eh |
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 | -1693.88502545 | Eh |
| Nuclear Repulsion | 2219.27905103 | Eh |
| Electronic Energy | -3913.16407648 | Eh |
| One Electron Energy | -6737.16642197 | Eh |
| Two Electron Energy | 2824.00234549 | Eh |
| Potential Energy | -3382.28368620 | Eh |
| Kinetic Energy | 1688.39866074 | Eh |
| Virial Ratio | 2.00324945 | |
| Dispersion correction | -0.020390472 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.13786 | -8.13936 | 1.99850 |
| y | -11.36632 | 10.81835 | -0.54797 |
| z | -10.97554 | 10.61421 | -0.36133 |
| μ [Debye] | 5.34673 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1693.88502545 | Eh |
| Final Single Point Energy | -1693.90541593 | |
| CPCM Dielectric | -0.03313193 | Eh |
| Nuclear Repulsion | 2219.27905103 | Eh |
| Dispersion correction | -0.020390472 | Eh |
Report data
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