GENERAL INFO
| Title: | /Orca TS2C |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194852 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C22H41N2O3PRu |
| Calculation type: | Single point |
| Method: | RKS |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | P2 | 2.276107 |
| Ru1 | N6 | 2.129759 |
| Ru1 | C58 | 1.826215 |
| Ru1 | H60 | 1.568205 |
| P2 | C18 | 1.897932 |
| P2 | C31 | 1.885710 |
| P2 | C7 | 1.813810 |
| N3 | C45 | 1.509071 |
| N3 | C15 | 1.480881 |
| N3 | H44 | 1.014647 |
| O4 | C58 | 1.167229 |
| C5 | C12 | 1.391922 |
| C5 | C10 | 1.379530 |
| C5 | H59 | 1.083008 |
| N6 | C9 | 1.356900 |
| N6 | C14 | 1.339492 |
| C7 | C9 | 1.457100 |
| C7 | H70 | 1.301478 |
| C7 | H8 | 1.091620 |
| C9 | C10 | 1.399990 |
| C10 | H11 | 1.081755 |
| C12 | C14 | 1.382140 |
| C12 | H13 | 1.081169 |
| C14 | C15 | 1.499766 |
| C15 | H17 | 1.092922 |
| C15 | H16 | 1.091993 |
| C18 | C23 | 1.529870 |
| C18 | C19 | 1.527129 |
| C18 | C27 | 1.525160 |
| C19 | H21 | 1.092802 |
| C19 | H20 | 1.090142 |
| C19 | H22 | 1.087419 |
| C23 | H25 | 1.092253 |
| C23 | H26 | 1.090453 |
| C23 | H24 | 1.090020 |
| C27 | H29 | 1.092988 |
| C27 | H30 | 1.090995 |
| C27 | H28 | 1.088337 |
| C31 | C32 | 1.529241 |
| C31 | C36 | 1.527796 |
| C31 | C40 | 1.525213 |
| C32 | H34 | 1.093099 |
| C32 | H33 | 1.091345 |
| C32 | H35 | 1.089292 |
| C36 | H38 | 1.092919 |
| C36 | H37 | 1.089818 |
| C36 | H39 | 1.087312 |
| C40 | H42 | 1.092474 |
| C40 | H43 | 1.090687 |
| C40 | H41 | 1.088435 |
| C45 | C46 | 1.523710 |
| C45 | C50 | 1.519562 |
| C45 | C54 | 1.516476 |
| C46 | H47 | 1.091313 |
| C46 | H49 | 1.090369 |
| C46 | H48 | 1.089699 |
| C50 | H53 | 1.091482 |
| C50 | H51 | 1.091296 |
| C50 | H52 | 1.090250 |
| C54 | H55 | 1.090569 |
| C54 | H57 | 1.089425 |
| C54 | H56 | 1.088930 |
| O61 | C62 | 1.358327 |
| O61 | H70 | 1.331270 |
| C62 | C65 | 1.514459 |
| C62 | H64 | 1.134284 |
| C62 | H63 | 1.112823 |
| C65 | O68 | 1.422558 |
| C65 | H66 | 1.098085 |
| C65 | H67 | 1.097937 |
| O68 | H69 | 0.961970 |
Solvation input
| CPCM Dielectric | -0.02681641Eh |
Parameters: |
|
| Epsilon | 7.4257 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Ru | 2.0700 |
| P | 2.1200 |
| N | 1.8900 |
| O | 2.2940 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1634.42849011 | Eh |
| Nuclear Repulsion | 3830.38755280 | Eh |
| Electronic Energy | -5464.81604291 | Eh |
| One Electron Energy | -9893.00967216 | Eh |
| Two Electron Energy | 4428.19362924 | Eh |
| Potential Energy | -3203.77708198 | Eh |
| Kinetic Energy | 1569.34859187 | Eh |
| Virial Ratio | 2.04146937 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.00880 | 19.22798 | 2.21918 |
| y | 38.15065 | -37.35542 | 0.79523 |
| z | 53.97969 | -56.27642 | -2.29673 |
| μ [Debye] | 8.36561 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1634.42849011 | Eh |
| CPCM Dielectric | -0.02681641 | Eh |
| Nuclear Repulsion | 3830.3875528 | Eh |
Report data
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