GENERAL INFO
| Title: | pyribenzoxim_CONF70_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429512 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C32H27N5O8 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C18 | 1.365677 |
| O1 | C34 | 1.343106 |
| O2 | C19 | 1.373049 |
| O2 | C35 | 1.346185 |
| O3 | C23 | 1.344684 |
| O3 | N9 | 1.379736 |
| O4 | C23 | 1.196638 |
| O5 | C36 | 1.322684 |
| O5 | C42 | 1.424236 |
| O6 | C37 | 1.324174 |
| O6 | C43 | 1.425519 |
| O7 | C38 | 1.321141 |
| O7 | C44 | 1.425604 |
| O8 | C45 | 1.424098 |
| O8 | C39 | 1.322427 |
| N9 | C15 | 1.275930 |
| N10 | C34 | 1.313017 |
| N10 | C36 | 1.325234 |
| N11 | C35 | 1.310039 |
| N11 | C37 | 1.325018 |
| N12 | C38 | 1.329223 |
| N12 | C34 | 1.311829 |
| N13 | C39 | 1.325958 |
| N13 | C35 | 1.312977 |
| C14 | C19 | 1.397860 |
| C14 | C23 | 1.483872 |
| C14 | C18 | 1.399772 |
| C15 | C17 | 1.479389 |
| C15 | C16 | 1.477710 |
| C16 | C26 | 1.393806 |
| C16 | C24 | 1.393871 |
| C17 | C27 | 1.394342 |
| C17 | C25 | 1.395539 |
| C18 | C20 | 1.384471 |
| C19 | C21 | 1.380375 |
| C20 | H46 | 1.081458 |
| C20 | C22 | 1.384040 |
| C21 | C22 | 1.383839 |
| C21 | H47 | 1.081615 |
| C22 | H48 | 1.081468 |
| C24 | C28 | 1.385691 |
| C24 | H49 | 1.082975 |
| C25 | H50 | 1.082213 |
| C25 | C29 | 1.385471 |
| C26 | H51 | 1.081479 |
| C26 | C30 | 1.386305 |
| C27 | C31 | 1.386747 |
| C27 | H52 | 1.082418 |
| C28 | H53 | 1.082261 |
| C28 | C32 | 1.387600 |
| C29 | H54 | 1.082162 |
| C29 | C33 | 1.388923 |
| C30 | H55 | 1.081967 |
| C30 | C32 | 1.388356 |
| C31 | C33 | 1.387906 |
| C31 | H56 | 1.082089 |
| C32 | H57 | 1.082248 |
| C33 | H58 | 1.082325 |
| C36 | C40 | 1.389029 |
| C37 | C41 | 1.386522 |
| C38 | C40 | 1.387649 |
| C39 | C41 | 1.391017 |
| C40 | H59 | 1.080158 |
| C41 | H60 | 1.080240 |
| C42 | H61 | 1.088424 |
| C42 | H62 | 1.086288 |
| C42 | H63 | 1.090188 |
| C43 | H66 | 1.091091 |
| C43 | H65 | 1.086884 |
| C43 | H64 | 1.088804 |
| C44 | H67 | 1.086967 |
| C44 | H69 | 1.089986 |
| C44 | H68 | 1.087813 |
| C45 | H71 | 1.087043 |
| C45 | H70 | 1.090324 |
| C45 | H72 | 1.090150 |
Solvation input
| CPCM Dielectric | -0.04334641Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2111.36880610 | Eh |
| Nuclear Repulsion | 5748.23593709 | Eh |
| Electronic Energy | -7859.60474319 | Eh |
| One Electron Energy | -14326.68352864 | Eh |
| Two Electron Energy | 6467.07878545 | Eh |
| Potential Energy | -4214.26427682 | Eh |
| Kinetic Energy | 2102.89547072 | Eh |
| Virial Ratio | 2.00402937 | |
| Dispersion correction | -0.047524741 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.80896 | 9.90704 | -0.90192 |
| y | 1.46175 | -2.90924 | -1.44748 |
| z | 0.93889 | 0.18201 | 1.12090 |
| μ [Debye] | 5.18744 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2111.3688061 | Eh |
| Final Single Point Energy | -2111.41633084 | |
| CPCM Dielectric | -0.04334641 | Eh |
| Nuclear Repulsion | 5748.23593709 | Eh |
| Dispersion correction | -0.047524741 | Eh |
Report data
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