GENERAL INFO
| Title: | Pyridaphenthion_CONF33_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/393445 |
| 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 | 1.912403 |
| P2 | O5 | 1.585859 |
| P2 | O3 | 1.647596 |
| P2 | O4 | 1.580560 |
| O3 | C10 | 1.349278 |
| O4 | C16 | 1.446681 |
| O5 | C17 | 1.444187 |
| O6 | C11 | 1.221769 |
| N7 | N8 | 1.336229 |
| N7 | C11 | 1.383563 |
| N7 | C9 | 1.426191 |
| N8 | C10 | 1.277695 |
| C9 | C14 | 1.388575 |
| C9 | C15 | 1.389275 |
| C10 | C12 | 1.423641 |
| C11 | C13 | 1.450643 |
| C12 | H23 | 1.082115 |
| C12 | C13 | 1.344025 |
| C13 | H24 | 1.081420 |
| C14 | H25 | 1.081225 |
| C14 | C18 | 1.387346 |
| C15 | H26 | 1.082690 |
| C15 | C19 | 1.386358 |
| C16 | H28 | 1.089141 |
| C16 | C21 | 1.507956 |
| C16 | H27 | 1.090447 |
| C17 | C22 | 1.506520 |
| C17 | H29 | 1.090090 |
| C17 | H30 | 1.090879 |
| C18 | C20 | 1.388271 |
| C18 | H31 | 1.082176 |
| C19 | C20 | 1.388122 |
| C19 | H32 | 1.082208 |
| C20 | H33 | 1.082288 |
| C21 | H36 | 1.090313 |
| C21 | H35 | 1.090931 |
| C21 | H34 | 1.089063 |
| C22 | H37 | 1.090485 |
| C22 | H39 | 1.090541 |
| C22 | H38 | 1.090002 |
Solvation input
| CPCM Dielectric | -0.03151672Eh |
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 | -1693.88368618 | Eh |
| Nuclear Repulsion | 2242.21972311 | Eh |
| Electronic Energy | -3936.10340929 | Eh |
| One Electron Energy | -6782.73255254 | Eh |
| Two Electron Energy | 2846.62914325 | Eh |
| Potential Energy | -3382.27025826 | Eh |
| Kinetic Energy | 1688.38657208 | Eh |
| Virial Ratio | 2.00325584 | |
| Dispersion correction | -0.021525014 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.23766 | -2.56369 | 1.67397 |
| y | -7.25273 | 7.00425 | -0.24848 |
| z | 13.77015 | -11.61814 | 2.15201 |
| μ [Debye] | 6.95870 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1693.88368618 | Eh |
| Final Single Point Energy | -1693.90521119 | |
| CPCM Dielectric | -0.03151672 | Eh |
| Nuclear Repulsion | 2242.21972311 | Eh |
| Dispersion correction | -0.021525014 | Eh |
Report data
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