GENERAL INFO
| Title: | pyribenzoxim_CONF14_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429526 |
| 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 | C34 | 1.343050 |
| O1 | C18 | 1.364582 |
| O2 | C19 | 1.364896 |
| O2 | C35 | 1.344473 |
| O3 | C23 | 1.355136 |
| O3 | N9 | 1.373717 |
| O4 | C23 | 1.191368 |
| O5 | C36 | 1.320161 |
| O5 | C42 | 1.422913 |
| O6 | C37 | 1.325266 |
| O6 | C43 | 1.411513 |
| O7 | C44 | 1.418327 |
| O7 | C38 | 1.323769 |
| O8 | C39 | 1.317831 |
| O8 | C45 | 1.423566 |
| N9 | C15 | 1.271721 |
| N10 | C34 | 1.312505 |
| N10 | C36 | 1.327106 |
| N11 | C37 | 1.330400 |
| N11 | C35 | 1.306955 |
| N12 | C34 | 1.312216 |
| N12 | C38 | 1.324748 |
| N13 | C39 | 1.321795 |
| N13 | C35 | 1.316949 |
| C14 | C18 | 1.397570 |
| C14 | C23 | 1.485606 |
| C14 | C19 | 1.398975 |
| C15 | C17 | 1.478468 |
| C15 | C16 | 1.483351 |
| C16 | C26 | 1.392221 |
| C16 | C24 | 1.391309 |
| C17 | C25 | 1.397495 |
| C17 | C27 | 1.392783 |
| C18 | C20 | 1.382524 |
| C19 | C21 | 1.385685 |
| C20 | H46 | 1.081160 |
| C20 | C22 | 1.384136 |
| C21 | C22 | 1.382231 |
| C21 | H47 | 1.081225 |
| C22 | H48 | 1.081494 |
| C24 | H49 | 1.082560 |
| C24 | C28 | 1.387310 |
| C25 | H50 | 1.081378 |
| C25 | C29 | 1.383109 |
| C26 | H51 | 1.082812 |
| C26 | C30 | 1.385946 |
| C27 | H52 | 1.081776 |
| C27 | C31 | 1.387632 |
| C28 | C32 | 1.387251 |
| C28 | H53 | 1.081951 |
| C29 | C33 | 1.390177 |
| C29 | H54 | 1.082116 |
| C30 | C32 | 1.387450 |
| C30 | H55 | 1.081936 |
| C31 | H56 | 1.081991 |
| C31 | C33 | 1.385447 |
| C32 | H57 | 1.082325 |
| C33 | H58 | 1.082154 |
| C36 | C40 | 1.387387 |
| C37 | C41 | 1.386418 |
| C38 | C40 | 1.389964 |
| C39 | C41 | 1.394441 |
| C40 | H59 | 1.078968 |
| C41 | H60 | 1.078335 |
| C42 | H61 | 1.086075 |
| C42 | H63 | 1.089220 |
| C42 | H62 | 1.090381 |
| C43 | H66 | 1.092822 |
| C43 | H64 | 1.086569 |
| C43 | H65 | 1.093505 |
| C44 | H69 | 1.090259 |
| C44 | H68 | 1.087122 |
| C44 | H67 | 1.090310 |
| C45 | H71 | 1.086785 |
| C45 | H72 | 1.090086 |
| C45 | H70 | 1.088907 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2111.34017758 | Eh |
| Nuclear Repulsion | 5873.90030107 | Eh |
| Electronic Energy | -7985.24047865 | Eh |
| One Electron Energy | -14575.08730104 | Eh |
| Two Electron Energy | 6589.84682239 | Eh |
| Potential Energy | -4214.28729519 | Eh |
| Kinetic Energy | 2102.94711761 | Eh |
| Virial Ratio | 2.00399109 | |
| Dispersion correction | -0.051161250 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.26286 | 10.08229 | -0.18058 |
| y | 11.49780 | -10.60445 | 0.89335 |
| z | -2.34544 | 2.03116 | -0.31428 |
| μ [Debye] | 2.45049 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2111.34017758 | Eh |
| Final Single Point Energy | -2111.39133883 | |
| Nuclear Repulsion | 5873.90030107 | Eh |
| Dispersion correction | -0.051161250 | Eh |
Report data
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