GENERAL INFO
| Title: | C72 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200479 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C29H35ClN4ORu |
| Calculation type: | Single point |
| Method: | DFT ( wB97M-V ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | Cl2 | 2.587597 |
| Ru1 | N5 | 2.182324 |
| Ru1 | C32 | 1.962358 |
| Ru1 | C45 | 1.819205 |
| Ru1 | H46 | 1.612070 |
| O3 | C45 | 1.170786 |
| N4 | C16 | 1.473721 |
| N4 | C9 | 1.464753 |
| N4 | C13 | 1.463898 |
| N5 | C19 | 1.347756 |
| N5 | C26 | 1.342638 |
| N6 | C27 | 1.452293 |
| N6 | C30 | 1.387334 |
| N6 | C32 | 1.380808 |
| N7 | C33 | 1.430526 |
| N7 | C31 | 1.388001 |
| N7 | C32 | 1.377095 |
| H8 | C9 | 1.095817 |
| C9 | H11 | 1.105416 |
| C9 | H10 | 1.096860 |
| H12 | C13 | 1.105277 |
| C13 | H14 | 1.097577 |
| C13 | H15 | 1.096761 |
| C16 | C19 | 1.495266 |
| C16 | H18 | 1.105555 |
| C16 | H17 | 1.103213 |
| C19 | C20 | 1.392950 |
| C20 | C22 | 1.391664 |
| C20 | H21 | 1.091185 |
| C22 | C24 | 1.391606 |
| C22 | H23 | 1.091830 |
| C24 | C26 | 1.394380 |
| C24 | H25 | 1.091424 |
| C26 | C27 | 1.498433 |
| C27 | H28 | 1.103913 |
| C27 | H29 | 1.094695 |
| C30 | C31 | 1.403862 |
| C30 | C47 | 1.393264 |
| C31 | C52 | 1.391830 |
| C33 | C40 | 1.407790 |
| C33 | C34 | 1.407366 |
| C34 | C41 | 1.514471 |
| C34 | C35 | 1.399084 |
| C35 | C37 | 1.391741 |
| C35 | H36 | 1.093412 |
| C37 | C38 | 1.390869 |
| C37 | H55 | 1.092993 |
| C38 | C40 | 1.399139 |
| C38 | H39 | 1.093776 |
| C40 | C43 | 1.515850 |
| C41 | C56 | 1.525677 |
| C41 | C60 | 1.523276 |
| C41 | H42 | 1.101403 |
| C43 | C64 | 1.525255 |
| C43 | C68 | 1.524163 |
| C43 | H44 | 1.101675 |
| C47 | C48 | 1.397320 |
| C47 | H54 | 1.091667 |
| C48 | C50 | 1.401239 |
| C48 | H49 | 1.092224 |
| C50 | C52 | 1.396980 |
| C50 | H51 | 1.092163 |
| C52 | H53 | 1.092429 |
| C56 | H57 | 1.101592 |
| C56 | H59 | 1.100264 |
| C56 | H58 | 1.099985 |
| C60 | H63 | 1.100779 |
| C60 | H62 | 1.100539 |
| C60 | H61 | 1.100154 |
| C64 | H67 | 1.101509 |
| C64 | H66 | 1.100295 |
| C64 | H65 | 1.099075 |
| C68 | H71 | 1.101045 |
| C68 | H70 | 1.100075 |
| C68 | H69 | 1.099860 |
Solvation input
| CPCM Dielectric | -0.03700134Eh |
Parameters: |
|
| Epsilon | 7.4257 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Ru | 2.0700 |
| Cl | 2.3800 |
| O | 2.2940 |
| N | 1.8900 |
| H | 1.2000 |
| C | 1.8500 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1975.60445189 | Eh |
| Nuclear Repulsion | 4750.41001455 | Eh |
| Electronic Energy | -6726.01446644 | Eh |
| One Electron Energy | -12188.68556760 | Eh |
| Two Electron Energy | 5462.67110116 | Eh |
| Potential Energy | -3884.58640608 | Eh |
| Kinetic Energy | 1908.98195419 | Eh |
| Virial Ratio | 2.03489949 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 88.43855 | -90.41803 | -1.97949 |
| y | 38.38432 | -36.04972 | 2.33460 |
| z | 27.30554 | -24.18178 | 3.12376 |
| μ [Debye] | 11.11629 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1975.60445189 | Eh |
| Final Single Point Energy | -1975.60445189 | |
| CPCM Dielectric | -0.03700134 | Eh |
| Nuclear Repulsion | 4750.41001455 | Eh |
Report data
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