GENERAL INFO
| Title: | C38 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200513 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C32H32Cl2N2P2Ru |
| Calculation type: | Single point |
| Method: | DFT ( wB97M-V ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | Cl3 | 2.477389 |
| Ru1 | Cl2 | 2.474221 |
| Ru1 | P4 | 2.252032 |
| Ru1 | P36 | 2.248026 |
| Ru1 | N11 | 2.214406 |
| Ru1 | N39 | 2.213633 |
| P4 | C38 | 1.841651 |
| P4 | C14 | 1.841287 |
| P4 | C25 | 1.840630 |
| C5 | C8 | 1.509498 |
| C5 | N39 | 1.468430 |
| C5 | H7 | 1.101964 |
| C5 | H6 | 1.100421 |
| C8 | N11 | 1.468102 |
| C8 | H9 | 1.101996 |
| C8 | H10 | 1.100150 |
| N11 | H13 | 1.022982 |
| N11 | H12 | 1.020098 |
| C14 | C15 | 1.404602 |
| C14 | C23 | 1.402506 |
| C15 | C17 | 1.393699 |
| C15 | H16 | 1.092309 |
| C17 | C19 | 1.395532 |
| C17 | H18 | 1.093018 |
| C19 | C21 | 1.394169 |
| C19 | H20 | 1.092807 |
| C21 | C23 | 1.395240 |
| C21 | H22 | 1.092923 |
| C23 | H24 | 1.093213 |
| C25 | C34 | 1.404268 |
| C25 | C26 | 1.401968 |
| C26 | C28 | 1.395253 |
| C26 | H27 | 1.093016 |
| C28 | C30 | 1.394302 |
| C28 | H29 | 1.092934 |
| C30 | C32 | 1.395663 |
| C30 | H31 | 1.092881 |
| C32 | C34 | 1.393344 |
| C32 | H33 | 1.092909 |
| C34 | H35 | 1.092824 |
| P36 | C37 | 1.846515 |
| P36 | C53 | 1.845465 |
| P36 | C42 | 1.829524 |
| C37 | C38 | 1.405231 |
| C37 | C64 | 1.398611 |
| C38 | C65 | 1.399139 |
| N39 | H41 | 1.022591 |
| N39 | H40 | 1.020653 |
| C42 | C51 | 1.404724 |
| C42 | C43 | 1.401420 |
| C43 | C45 | 1.395259 |
| C43 | H44 | 1.092466 |
| C45 | C47 | 1.394836 |
| C45 | H46 | 1.092904 |
| C47 | C49 | 1.396081 |
| C47 | H48 | 1.092784 |
| C49 | C51 | 1.393430 |
| C49 | H50 | 1.092915 |
| C51 | H52 | 1.095604 |
| C53 | C54 | 1.403786 |
| C53 | C62 | 1.401329 |
| C54 | C56 | 1.393767 |
| C54 | H55 | 1.094136 |
| C56 | C58 | 1.396150 |
| C56 | H57 | 1.093012 |
| C58 | C60 | 1.394081 |
| C58 | H59 | 1.092968 |
| C60 | C62 | 1.395463 |
| C60 | H61 | 1.093349 |
| C62 | H63 | 1.092703 |
| C64 | C66 | 1.394366 |
| C64 | H68 | 1.094471 |
| C65 | C67 | 1.394203 |
| C65 | H69 | 1.094451 |
| C66 | C67 | 1.396152 |
| C66 | H70 | 1.092713 |
| C67 | H71 | 1.092667 |
Solvation input
| CPCM Dielectric | -0.03755751Eh |
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 | -3046.35709886 | Eh |
| Nuclear Repulsion | 5986.50330066 | Eh |
| Electronic Energy | -9032.86039953 | Eh |
| One Electron Energy | -16142.51630224 | Eh |
| Two Electron Energy | 7109.65590271 | Eh |
| Potential Energy | -6024.20980826 | Eh |
| Kinetic Energy | 2977.85270940 | Eh |
| Virial Ratio | 2.02300463 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.24007 | 1.26222 | 0.02215 |
| y | 67.11014 | -67.60682 | -0.49669 |
| z | 59.07680 | -58.74534 | 0.33146 |
| μ [Debye] | 1.51882 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3046.35709886 | Eh |
| Final Single Point Energy | -3046.35709886 | |
| CPCM Dielectric | -0.03755751 | Eh |
| Nuclear Repulsion | 5986.50330066 | Eh |
Report data
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