GENERAL INFO
| Title: | /Ni_eta2_complexes/8-OTf Nidppf_e2_8OTf_C_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494344 |
| Program: | Orca 6.1.0 - RELEASE |
| Author: | Ronson, Thomas: Rice, Scott: Nelson, David: Greaves, Megan: McVeigh, Nicholas: Munday, Rachel: Sproules, Stephen |
| Formula: | C43H41F3FeNiO3P2S |
| Calculation type: | Single point |
| Method: | DFT ( wb97m-v ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | Fe19 | 2.059143 |
| C1 | H6 | 1.081876 |
| C1 | C2 | 1.425982 |
| C1 | C5 | 1.426327 |
| C2 | Fe19 | 2.035079 |
| C2 | C3 | 1.438845 |
| C2 | H7 | 1.083248 |
| C3 | Fe19 | 2.031036 |
| C3 | C4 | 1.437376 |
| C3 | P20 | 1.825247 |
| C4 | Fe19 | 2.040453 |
| C4 | C5 | 1.427081 |
| C4 | H8 | 1.080974 |
| C5 | Fe19 | 2.057821 |
| C5 | H9 | 1.082160 |
| C10 | Fe19 | 2.059290 |
| C10 | H13 | 1.082085 |
| C10 | C12 | 1.427047 |
| C10 | C11 | 1.425712 |
| C11 | Fe19 | 2.054741 |
| C11 | H15 | 1.081898 |
| C11 | C14 | 1.425292 |
| C12 | H17 | 1.080828 |
| C12 | Fe19 | 2.054456 |
| C12 | C16 | 1.434890 |
| C14 | Fe19 | 2.035084 |
| C14 | C16 | 1.437768 |
| C14 | H18 | 1.082025 |
| C16 | Fe19 | 2.039030 |
| C16 | P21 | 1.836409 |
| P20 | C33 | 1.846736 |
| P20 | C22 | 1.841238 |
| P20 | Ni66 | 2.168029 |
| P21 | C55 | 1.842554 |
| P21 | C44 | 1.844533 |
| P21 | Ni66 | 2.172133 |
| C22 | C24 | 1.395750 |
| C22 | C23 | 1.399104 |
| C23 | C25 | 1.390032 |
| C23 | H26 | 1.087143 |
| C24 | H28 | 1.087113 |
| C24 | C27 | 1.392365 |
| C25 | H30 | 1.086456 |
| C25 | C29 | 1.393997 |
| C27 | H31 | 1.086231 |
| C27 | C29 | 1.390868 |
| C29 | H32 | 1.086419 |
| C33 | C34 | 1.399796 |
| C33 | C35 | 1.396909 |
| C34 | H37 | 1.088071 |
| C34 | C36 | 1.389791 |
| C35 | H39 | 1.086635 |
| C35 | C38 | 1.392242 |
| C36 | H41 | 1.086438 |
| C36 | C40 | 1.393197 |
| C38 | C40 | 1.391094 |
| C38 | H42 | 1.086442 |
| C40 | H43 | 1.086201 |
| C44 | C46 | 1.399741 |
| C44 | C45 | 1.396123 |
| C45 | C47 | 1.392603 |
| C45 | H48 | 1.085645 |
| C46 | H50 | 1.087221 |
| C46 | C49 | 1.389596 |
| C47 | H52 | 1.086002 |
| C47 | C51 | 1.390668 |
| C49 | C51 | 1.394456 |
| C49 | H53 | 1.086451 |
| C51 | H54 | 1.086502 |
| C55 | C56 | 1.397267 |
| C55 | C57 | 1.399843 |
| C56 | H59 | 1.085897 |
| C56 | C58 | 1.392431 |
| C57 | C60 | 1.389459 |
| C57 | H61 | 1.087450 |
| C58 | H63 | 1.086334 |
| C58 | C62 | 1.390811 |
| C60 | H64 | 1.086580 |
| C60 | C62 | 1.392826 |
| C62 | H65 | 1.086131 |
| Ni66 | C67 | 1.999634 |
| Ni66 | C68 | 1.960563 |
| C67 | C69 | 1.518090 |
| C67 | H70 | 1.092042 |
| C67 | C68 | 1.417345 |
| C68 | C71 | 1.506856 |
| C68 | O72 | 1.500686 |
| C69 | C74 | 1.542262 |
| C69 | H75 | 1.095587 |
| C69 | H73 | 1.101815 |
| C71 | H78 | 1.101724 |
| C71 | H76 | 1.094465 |
| C71 | C77 | 1.529294 |
| O72 | S79 | 1.625707 |
| C74 | H81 | 1.101234 |
| C74 | H80 | 1.095890 |
| C74 | C82 | 1.529117 |
| C77 | C83 | 1.540102 |
| C77 | H84 | 1.096050 |
| C77 | H85 | 1.097549 |
| S79 | O88 | 1.460810 |
| S79 | O87 | 1.459239 |
| S79 | C86 | 1.899947 |
| C82 | H89 | 1.099114 |
| C82 | H90 | 1.099334 |
| C82 | C83 | 1.527508 |
| C83 | H92 | 1.096804 |
| C83 | H91 | 1.097918 |
| C86 | F94 | 1.336366 |
| C86 | F95 | 1.336526 |
| C86 | F93 | 1.335805 |
Solvation input
| CPCM Dielectric | -0.01660896597984Eh |
Parameters: |
|
| Epsilon | 2.2706 |
| Refrac | 1.5011 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 1.8500 |
| H | 1.2000 |
| Fe | 1.9400 |
| P | 2.1200 |
| Ni | 1.8400 |
| O | 2.2940 |
| S | 2.4900 |
| F | 1.7300 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -6041.64832919247328 | Eh |
| Nuclear Repulsion | 11175.62039600630851 | Eh |
| Electronic Energy | -17218.85862355440622 | Eh |
| One Electron Energy | -30611.95577180890177 | Eh |
| Two Electron Energy | 13393.09714825449373 | Eh |
| Potential Energy | -12071.43157559762767 | Eh |
| Kinetic Energy | 6029.78324640515530 | Eh |
| Virial Ratio | 2.00196774615313 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.284727216 | -26.731796437 | 2.552930779 |
| y | 18.102978711 | -19.724694008 | -1.621715297 |
| z | 6.296432507 | -5.859615248 | 0.436817259 |
| μ [Debye] | 7.767355980 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -6041.64832919 | Eh |
| Final Single Point Energy | -6041.64832919 | Eh |
| CPCM Dielectric | -0.01660897 | Eh |
| Nuclear Repulsion | 11175.62039601 | Eh |
Report data
This HTML file
