GENERAL INFO
| Title: | /Catalytic_cycle/ZnMg TS2_ZnMg_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/216009 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Welington de Lima, Lucas |
| Formula: | C31H43IMgN4O7Zn |
| Calculation type: | Single point |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Zn1 | I88 | 2.687068 |
| Zn1 | N9 | 2.147696 |
| Zn1 | N17 | 2.131030 |
| Zn1 | O24 | 2.121603 |
| Zn1 | O3 | 2.059248 |
| Mg2 | N37 | 2.225186 |
| Mg2 | N29 | 2.220821 |
| Mg2 | O24 | 2.056961 |
| Mg2 | O3 | 2.050138 |
| Mg2 | O62 | 1.971366 |
| O3 | C4 | 1.335115 |
| C4 | C42 | 1.429443 |
| C4 | C5 | 1.427049 |
| C5 | C6 | 1.500728 |
| C5 | C45 | 1.406082 |
| C6 | N9 | 1.492167 |
| C6 | H8 | 1.112196 |
| C6 | H7 | 1.111286 |
| N9 | C11 | 1.484655 |
| N9 | H10 | 1.032653 |
| C11 | C58 | 1.525439 |
| C11 | H13 | 1.112397 |
| C11 | H12 | 1.110051 |
| C14 | C58 | 1.527067 |
| C14 | N17 | 1.480979 |
| C14 | H15 | 1.113093 |
| C14 | H16 | 1.110486 |
| N17 | C19 | 1.490169 |
| N17 | H18 | 1.033422 |
| C19 | C22 | 1.500269 |
| C19 | H21 | 1.111519 |
| C19 | H20 | 1.111501 |
| C22 | C23 | 1.426700 |
| C22 | C47 | 1.405502 |
| C23 | C25 | 1.427097 |
| C23 | O24 | 1.339620 |
| C25 | C26 | 1.505155 |
| C25 | C49 | 1.407711 |
| C26 | N29 | 1.483984 |
| C26 | H28 | 1.113114 |
| C26 | H27 | 1.112616 |
| N29 | C31 | 1.476201 |
| N29 | H30 | 1.036494 |
| C31 | C59 | 1.525384 |
| C31 | H33 | 1.115813 |
| C31 | H32 | 1.111557 |
| C34 | C59 | 1.526467 |
| C34 | N37 | 1.472629 |
| C34 | H35 | 1.116115 |
| C34 | H36 | 1.111271 |
| N37 | C39 | 1.482100 |
| N37 | H38 | 1.033447 |
| C39 | C42 | 1.507136 |
| C39 | H40 | 1.113933 |
| C39 | H41 | 1.113647 |
| C42 | C43 | 1.407290 |
| C43 | C60 | 1.402719 |
| C43 | H44 | 1.102335 |
| C45 | C60 | 1.402024 |
| C45 | H46 | 1.102321 |
| C47 | C61 | 1.402086 |
| C47 | H48 | 1.102227 |
| C49 | C61 | 1.402505 |
| C49 | H50 | 1.102270 |
| O51 | C64 | 1.450416 |
| O51 | C52 | 1.364189 |
| C52 | C54 | 1.505053 |
| C52 | O53 | 1.218396 |
| C54 | H56 | 1.109861 |
| C54 | H57 | 1.105387 |
| C54 | H55 | 1.104742 |
| C58 | H81 | 1.112412 |
| C58 | H80 | 1.109537 |
| C59 | H83 | 1.113419 |
| C59 | H82 | 1.109582 |
| C60 | H79 | 1.100010 |
| C61 | H84 | 1.100025 |
| O62 | C63 | 1.401103 |
| C63 | C64 | 1.540109 |
| C63 | C65 | 1.539278 |
| C63 | H66 | 1.120410 |
| C64 | C67 | 1.527093 |
| C64 | H68 | 1.108320 |
| C65 | C69 | 1.535450 |
| C65 | H70 | 1.110835 |
| C65 | H71 | 1.109243 |
| C67 | C72 | 1.537140 |
| C67 | H73 | 1.113021 |
| C67 | H74 | 1.109931 |
| C69 | C72 | 1.537036 |
| C69 | H76 | 1.114326 |
| C69 | H75 | 1.110597 |
| C72 | H78 | 1.112773 |
| C72 | H77 | 1.110368 |
| C85 | O87 | 1.202902 |
| C85 | O86 | 1.199008 |
Solvation input
| CPCM Dielectric | -0.03019688Eh |
Parameters: |
|
| Epsilon | 3.0473 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Zn | 2.1000 |
| Mg | 1.7300 |
| O | 2.2940 |
| C | 1.8500 |
| H | 1.2000 |
| N | 1.8900 |
| I | 1.9800 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4231.50569074 | Eh |
| Nuclear Repulsion | 8250.88626050 | Eh |
| Electronic Energy | -12482.39195125 | Eh |
| One Electron Energy | -22397.90971384 | Eh |
| Two Electron Energy | 9915.51776260 | Eh |
| Potential Energy | -8264.98194257 | Eh |
| Kinetic Energy | 4033.47625182 | Eh |
| Virial Ratio | 2.04909647 | |
| Dispersion correction | -0.250982475 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -219.41393 | 222.36315 | 2.94922 |
| y | 29.24086 | -30.77034 | -1.52948 |
| z | 157.28412 | -158.83371 | -1.54959 |
| μ [Debye] | 9.31784 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4231.50569074 | Eh |
| CPCM Dielectric | -0.03019688 | Eh |
| Nuclear Repulsion | 8250.8862605 | Eh |
| Dispersion correction | -0.250982475 | Eh |
Report data
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