GENERAL INFO
| Title: | C29 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200522 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C37H47Cl2N3P2Ru |
| Calculation type: | Single point |
| Method: | DFT ( wB97M-V ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | Cl2 | 2.519815 |
| Ru1 | Cl3 | 2.501001 |
| Ru1 | P4 | 2.381027 |
| Ru1 | P6 | 2.364339 |
| Ru1 | N5 | 2.283113 |
| Ru1 | C65 | 2.031550 |
| P4 | C8 | 1.856308 |
| P4 | C31 | 1.849041 |
| P4 | C20 | 1.830604 |
| N5 | C11 | 1.464952 |
| N5 | C14 | 1.463594 |
| N5 | H17 | 1.025745 |
| P6 | C7 | 1.858768 |
| P6 | C53 | 1.849442 |
| P6 | C42 | 1.831451 |
| C7 | C14 | 1.513413 |
| C7 | H18 | 1.102643 |
| C7 | H19 | 1.099811 |
| C8 | C11 | 1.510469 |
| C8 | H10 | 1.103053 |
| C8 | H9 | 1.099681 |
| C11 | H13 | 1.105652 |
| C11 | H12 | 1.100262 |
| C14 | H15 | 1.105839 |
| C14 | H16 | 1.102715 |
| C20 | C22 | 1.402874 |
| C20 | C21 | 1.397676 |
| C21 | C23 | 1.396446 |
| C21 | H26 | 1.093197 |
| C22 | C24 | 1.392024 |
| C22 | H27 | 1.095900 |
| C23 | C25 | 1.393852 |
| C23 | H28 | 1.092973 |
| C24 | C25 | 1.396593 |
| C24 | H29 | 1.093280 |
| C25 | H30 | 1.092798 |
| C31 | C32 | 1.405071 |
| C31 | C33 | 1.401684 |
| C32 | C34 | 1.393165 |
| C32 | H37 | 1.094589 |
| C33 | C35 | 1.395978 |
| C33 | H38 | 1.093065 |
| C34 | C36 | 1.396233 |
| C34 | H39 | 1.093165 |
| C35 | C36 | 1.393703 |
| C35 | H40 | 1.093063 |
| C36 | H41 | 1.092890 |
| C42 | C43 | 1.401032 |
| C42 | C44 | 1.400524 |
| C43 | C45 | 1.393498 |
| C43 | H48 | 1.094393 |
| C44 | C46 | 1.395341 |
| C44 | H49 | 1.093807 |
| C45 | C47 | 1.395604 |
| C45 | H50 | 1.093353 |
| C46 | C47 | 1.394793 |
| C46 | H51 | 1.092963 |
| C47 | H52 | 1.092798 |
| C53 | C54 | 1.405123 |
| C53 | C55 | 1.403079 |
| C54 | C56 | 1.394343 |
| C54 | H59 | 1.093202 |
| C55 | C57 | 1.395260 |
| C55 | H60 | 1.092895 |
| C56 | C58 | 1.395309 |
| C56 | H61 | 1.093152 |
| C57 | C58 | 1.394126 |
| C57 | H62 | 1.093111 |
| C58 | H63 | 1.092901 |
| N64 | C66 | 1.457427 |
| N64 | C69 | 1.457064 |
| N64 | C65 | 1.369091 |
| C65 | N68 | 1.370946 |
| C66 | C67 | 1.505851 |
| C66 | H92 | 1.107385 |
| C66 | H89 | 1.099196 |
| C67 | N68 | 1.457343 |
| C67 | H90 | 1.107672 |
| C67 | H91 | 1.099100 |
| N68 | C71 | 1.456490 |
| C69 | C77 | 1.520046 |
| C69 | C73 | 1.519075 |
| C69 | H70 | 1.095352 |
| C71 | C85 | 1.519892 |
| C71 | C81 | 1.519718 |
| C71 | H72 | 1.095815 |
| C73 | H76 | 1.101889 |
| C73 | H75 | 1.100027 |
| C73 | H74 | 1.098456 |
| C77 | H80 | 1.101583 |
| C77 | H79 | 1.100379 |
| C77 | H78 | 1.099881 |
| C81 | H84 | 1.101522 |
| C81 | H82 | 1.100095 |
| C81 | H83 | 1.099862 |
| C85 | H88 | 1.101762 |
| C85 | H87 | 1.100217 |
| C85 | H86 | 1.098672 |
Solvation input
| CPCM Dielectric | -0.03278562Eh |
Parameters: |
|
| Epsilon | 7.4257 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Ru | 2.0700 |
| Cl | 2.3800 |
| P | 2.1200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3300.60413950 | Eh |
| Nuclear Repulsion | 7759.79538446 | Eh |
| Electronic Energy | -11060.39952397 | Eh |
| One Electron Energy | -20025.14245550 | Eh |
| Two Electron Energy | 8964.74293154 | Eh |
| Potential Energy | -6531.80131272 | Eh |
| Kinetic Energy | 3231.19717322 | Eh |
| Virial Ratio | 2.02148026 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.91324 | -0.93839 | -0.02515 |
| y | 4.14562 | -3.96752 | 0.17809 |
| z | 55.68845 | -55.12660 | 0.56185 |
| μ [Debye] | 1.49949 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3300.6041395 | Eh |
| Final Single Point Energy | -3300.6041395 | |
| CPCM Dielectric | -0.03278562 | Eh |
| Nuclear Repulsion | 7759.79538446 | Eh |
Report data
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