GENERAL INFO
| Title: | C56 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200495 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C31H39ClN4ORu |
| Calculation type: | Single point |
| Method: | DFT ( wB97M-V ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | N5 | 2.177548 |
| Ru1 | C38 | 1.962095 |
| Ru1 | C51 | 1.819657 |
| Ru1 | H52 | 1.611595 |
| O3 | C51 | 1.171260 |
| N4 | C19 | 1.484757 |
| N4 | C12 | 1.481965 |
| N4 | C22 | 1.473733 |
| N5 | C25 | 1.347931 |
| N5 | C32 | 1.342490 |
| N6 | C33 | 1.451702 |
| N6 | C36 | 1.388135 |
| N6 | C38 | 1.380504 |
| N7 | C39 | 1.430662 |
| N7 | C37 | 1.387656 |
| N7 | C38 | 1.377268 |
| C8 | C12 | 1.506838 |
| C8 | H10 | 1.099679 |
| C8 | H11 | 1.099256 |
| C8 | H9 | 1.098277 |
| C12 | H14 | 1.107603 |
| C12 | H13 | 1.100746 |
| C15 | C19 | 1.512490 |
| C15 | H17 | 1.099603 |
| C15 | H18 | 1.099482 |
| C15 | H16 | 1.098456 |
| C19 | H20 | 1.100302 |
| C19 | H21 | 1.098216 |
| C22 | C25 | 1.494864 |
| C22 | H24 | 1.104159 |
| C22 | H23 | 1.104122 |
| C25 | C26 | 1.393195 |
| C26 | C28 | 1.391382 |
| C26 | H27 | 1.091212 |
| C28 | C30 | 1.390636 |
| C28 | H29 | 1.091832 |
| C30 | C32 | 1.395054 |
| C30 | H31 | 1.091389 |
| C32 | C33 | 1.497527 |
| C33 | H34 | 1.103887 |
| C33 | H35 | 1.095216 |
| C36 | C37 | 1.403391 |
| C36 | C53 | 1.393138 |
| C37 | C58 | 1.391941 |
| C39 | C46 | 1.407940 |
| C39 | C40 | 1.407161 |
| C40 | C47 | 1.514356 |
| C40 | C41 | 1.398973 |
| C41 | C43 | 1.391665 |
| C41 | H42 | 1.093469 |
| C43 | C44 | 1.390897 |
| C43 | H61 | 1.092987 |
| C44 | C46 | 1.399262 |
| C44 | H45 | 1.093830 |
| C46 | C49 | 1.516088 |
| C47 | C62 | 1.525556 |
| C47 | C66 | 1.523536 |
| C47 | H48 | 1.101535 |
| C49 | C70 | 1.525297 |
| C49 | C74 | 1.524320 |
| C49 | H50 | 1.101606 |
| C53 | C54 | 1.397192 |
| C53 | H60 | 1.091486 |
| C54 | C56 | 1.401201 |
| C54 | H55 | 1.092195 |
| C56 | C58 | 1.396865 |
| C56 | H57 | 1.092169 |
| C58 | H59 | 1.092397 |
| C62 | H63 | 1.101554 |
| C62 | H65 | 1.100259 |
| C62 | H64 | 1.099999 |
| C66 | H69 | 1.100859 |
| C66 | H68 | 1.100439 |
| C66 | H67 | 1.100179 |
| C70 | H73 | 1.101450 |
| C70 | H72 | 1.100289 |
| C70 | H71 | 1.099111 |
| C74 | H77 | 1.101040 |
| C74 | H76 | 1.099989 |
| C74 | H75 | 1.099888 |
Solvation input
| CPCM Dielectric | -0.03595115Eh |
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 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2054.21759465 | Eh |
| Nuclear Repulsion | 5200.25262505 | Eh |
| Electronic Energy | -7254.47021970 | Eh |
| One Electron Energy | -13192.33418663 | Eh |
| Two Electron Energy | 5937.86396693 | Eh |
| Potential Energy | -4041.52551480 | Eh |
| Kinetic Energy | 1987.30792015 | Eh |
| Virial Ratio | 2.03366850 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 71.78665 | -73.23253 | -1.44588 |
| y | 2.19031 | 0.19317 | 2.38349 |
| z | 21.38339 | -18.32310 | 3.06030 |
| μ [Debye] | 10.52225 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2054.21759465 | Eh |
| Final Single Point Energy | -2054.21759465 | |
| CPCM Dielectric | -0.03595115 | Eh |
| Nuclear Repulsion | 5200.25262505 | Eh |
Report data
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