GENERAL INFO
| Title: | /Orca TS1B |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194862 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C20H37N2OPRu |
| Calculation type: | Single point |
| Method: | RKS |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | P2 | 2.269879 |
| Ru1 | N3 | 2.236255 |
| Ru1 | N6 | 2.150097 |
| Ru1 | H60 | 1.924949 |
| Ru1 | H44 | 1.915788 |
| Ru1 | C58 | 1.826481 |
| Ru1 | H62 | 1.621769 |
| P2 | C18 | 1.893785 |
| P2 | C31 | 1.887643 |
| P2 | C7 | 1.852494 |
| N3 | C45 | 1.471776 |
| N3 | C15 | 1.454124 |
| O4 | C58 | 1.166182 |
| C5 | C10 | 1.385772 |
| C5 | C12 | 1.383640 |
| C5 | H59 | 1.082609 |
| N6 | C9 | 1.345797 |
| N6 | C14 | 1.341911 |
| C7 | C9 | 1.493140 |
| C7 | H61 | 1.094417 |
| C7 | H8 | 1.091786 |
| C9 | C10 | 1.385889 |
| C10 | H11 | 1.081508 |
| C12 | C14 | 1.386772 |
| C12 | H13 | 1.081911 |
| C14 | C15 | 1.498824 |
| C15 | H17 | 1.105605 |
| C15 | H16 | 1.091559 |
| C18 | C23 | 1.530759 |
| C18 | C19 | 1.527594 |
| C18 | C27 | 1.523758 |
| C19 | H21 | 1.092322 |
| C19 | H20 | 1.090948 |
| C19 | H22 | 1.088496 |
| C23 | H25 | 1.091936 |
| C23 | H26 | 1.091105 |
| C23 | H24 | 1.090737 |
| C27 | H29 | 1.092901 |
| C27 | H30 | 1.090869 |
| C27 | H28 | 1.088618 |
| C31 | C32 | 1.528983 |
| C31 | C36 | 1.528836 |
| C31 | C40 | 1.526485 |
| C32 | H34 | 1.092409 |
| C32 | H35 | 1.090545 |
| C32 | H33 | 1.088122 |
| C36 | H38 | 1.092429 |
| C36 | H37 | 1.089714 |
| C36 | H39 | 1.085950 |
| C40 | H42 | 1.092208 |
| C40 | H43 | 1.090398 |
| C40 | H41 | 1.088832 |
| C45 | C46 | 1.531932 |
| C45 | C54 | 1.528830 |
| C45 | C50 | 1.520810 |
| C46 | H48 | 1.091215 |
| C46 | H47 | 1.091022 |
| C46 | H49 | 1.090240 |
| C50 | H53 | 1.091287 |
| C50 | H52 | 1.090763 |
| C50 | H51 | 1.089599 |
| C54 | H57 | 1.092235 |
| C54 | H56 | 1.091777 |
| C54 | H55 | 1.091733 |
Solvation input
| CPCM Dielectric | -0.01994179Eh |
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 | -1405.31719006 | Eh |
| Nuclear Repulsion | 2996.33648281 | Eh |
| Electronic Energy | -4401.65367287 | Eh |
| One Electron Energy | -7914.07184714 | Eh |
| Two Electron Energy | 3512.41817427 | Eh |
| Potential Energy | -2746.03384976 | Eh |
| Kinetic Energy | 1340.71665969 | Eh |
| Virial Ratio | 2.04818358 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.84501 | 12.59502 | -1.24998 |
| y | 38.18025 | -36.19271 | 1.98755 |
| z | 32.68611 | -29.59782 | 3.08829 |
| μ [Debye] | 9.86084 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1405.31719006 | Eh |
| CPCM Dielectric | -0.01994179 | Eh |
| Nuclear Repulsion | 2996.33648281 | Eh |
Report data
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