GENERAL INFO
| Title: | C37 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200514 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C38H36Cl2N2P2Ru |
| Calculation type: | Single point |
| Method: | RKS |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | Cl3 | 2.501556 |
| Ru1 | Cl2 | 2.475706 |
| Ru1 | P4 | 2.296461 |
| Ru1 | P36 | 2.267522 |
| Ru1 | N11 | 2.225946 |
| Ru1 | N37 | 2.219140 |
| P4 | C14 | 1.859035 |
| P4 | C68 | 1.856229 |
| P4 | C25 | 1.849542 |
| C5 | C8 | 1.507555 |
| C5 | N37 | 1.468075 |
| C5 | H7 | 1.101620 |
| C5 | H6 | 1.100587 |
| C8 | N11 | 1.467484 |
| C8 | H9 | 1.102056 |
| C8 | H10 | 1.099852 |
| N11 | H13 | 1.023278 |
| N11 | H12 | 1.020405 |
| C14 | C15 | 1.404264 |
| C14 | C23 | 1.401987 |
| C15 | C17 | 1.394404 |
| C15 | H16 | 1.092784 |
| C17 | C19 | 1.394887 |
| C17 | H18 | 1.092977 |
| C19 | C21 | 1.394057 |
| C19 | H20 | 1.092913 |
| C21 | C23 | 1.395489 |
| C21 | H22 | 1.093187 |
| C23 | H24 | 1.094828 |
| C25 | C34 | 1.402450 |
| C25 | C26 | 1.399715 |
| C26 | C28 | 1.396083 |
| C26 | H27 | 1.092463 |
| C28 | C30 | 1.393382 |
| C28 | H29 | 1.093206 |
| C30 | C32 | 1.395854 |
| C30 | H31 | 1.092928 |
| C32 | C34 | 1.392583 |
| C32 | H33 | 1.092944 |
| C34 | H35 | 1.091714 |
| P36 | C40 | 1.857665 |
| P36 | C51 | 1.850489 |
| P36 | C77 | 1.837946 |
| N37 | H39 | 1.023053 |
| N37 | H38 | 1.019043 |
| C40 | C41 | 1.403560 |
| C40 | C49 | 1.397165 |
| C41 | C43 | 1.392286 |
| C41 | H42 | 1.095317 |
| C43 | C45 | 1.396773 |
| C43 | H44 | 1.093087 |
| C45 | C47 | 1.393781 |
| C45 | H46 | 1.093066 |
| C47 | C49 | 1.396580 |
| C47 | H48 | 1.093461 |
| C49 | H50 | 1.092003 |
| C51 | C52 | 1.406490 |
| C51 | C60 | 1.400077 |
| C52 | C54 | 1.391988 |
| C52 | H53 | 1.097480 |
| C54 | C56 | 1.396092 |
| C54 | H55 | 1.092882 |
| C56 | C58 | 1.392956 |
| C56 | H57 | 1.092643 |
| C58 | C60 | 1.397239 |
| C58 | H59 | 1.092929 |
| C60 | H61 | 1.090952 |
| C62 | C75 | 1.393179 |
| C62 | C76 | 1.392052 |
| C62 | H80 | 1.092545 |
| C63 | C73 | 1.490252 |
| C63 | C68 | 1.420306 |
| C63 | C64 | 1.403867 |
| C64 | C65 | 1.390916 |
| C64 | H69 | 1.093890 |
| C65 | C66 | 1.392402 |
| C65 | H70 | 1.092718 |
| C66 | C67 | 1.392828 |
| C66 | H71 | 1.092614 |
| C67 | C68 | 1.402901 |
| C67 | H72 | 1.092087 |
| C73 | C77 | 1.415611 |
| C73 | C74 | 1.404715 |
| C74 | C75 | 1.390518 |
| C74 | H78 | 1.093994 |
| C75 | H79 | 1.092594 |
| C76 | C77 | 1.403441 |
| C76 | H81 | 1.089425 |
Solvation input
| CPCM Dielectric | -0.03819974Eh |
Parameters: |
|
| Epsilon | 7.4257 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Ru | 2.0700 |
| Cl | 2.3800 |
| P | 2.1200 |
| C | 1.8500 |
| H | 1.2000 |
| N | 1.8900 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3277.39918540 | Eh |
| Nuclear Repulsion | 7398.21553983 | Eh |
| Electronic Energy | -10675.61472523 | Eh |
| One Electron Energy | -19272.28287189 | Eh |
| Two Electron Energy | 8596.66814666 | Eh |
| Potential Energy | -6485.49958757 | Eh |
| Kinetic Energy | 3208.10040217 | Eh |
| Virial Ratio | 2.02160119 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.40658 | 5.86191 | -0.54467 |
| y | 101.77680 | -101.90723 | -0.13043 |
| z | 1.79346 | -1.58993 | 0.20354 |
| μ [Debye] | 1.51467 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3277.3991854 | Eh |
| CPCM Dielectric | -0.03819974 | Eh |
| Nuclear Repulsion | 7398.21553983 | Eh |
Report data
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