GENERAL INFO
| Title: | /1g/opt_freq_triplet orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494922 |
| Program: | Orca 6.1.0 - RELEASE |
| Author: | Bowen, Alice: Wika, Anastazja: Natrajan, Lousie: Lubomir, Loci: Renningholtz, Tim: Trowbridge, Aaron: Trujillo, Cristina: Garner, Ruth: Kerry, Nicholas: Brookfield, Adam: Miah, Rayyan |
| Formula: | C44H28Cl2N4P |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wb97m-d4rev ) |
| Calculation type: | Geometry optimization |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C20 | 1.439300 |
| C1 | H25 | 1.075086 |
| C1 | C2 | 1.343021 |
| C2 | C3 | 1.442114 |
| C2 | H26 | 1.075816 |
| C3 | N21 | 1.414645 |
| C3 | C4 | 1.341992 |
| C4 | C5 | 1.442222 |
| C4 | C34 | 1.480645 |
| C5 | C6 | 1.392418 |
| C5 | N24 | 1.368515 |
| C6 | H27 | 1.075820 |
| C6 | C7 | 1.380993 |
| C7 | H28 | 1.076294 |
| C7 | C8 | 1.404764 |
| C8 | C9 | 1.388387 |
| C8 | N24 | 1.392388 |
| C9 | C45 | 1.482488 |
| C9 | C10 | 1.390695 |
| C10 | N23 | 1.362926 |
| C10 | C11 | 1.439142 |
| C11 | H29 | 1.075034 |
| C11 | C12 | 1.342979 |
| C12 | H30 | 1.075845 |
| C12 | C13 | 1.442022 |
| C13 | N23 | 1.414612 |
| C13 | C14 | 1.342085 |
| C14 | C15 | 1.442249 |
| C14 | C67 | 1.480447 |
| C15 | N22 | 1.368537 |
| C15 | C16 | 1.392322 |
| C16 | H31 | 1.075825 |
| C16 | C17 | 1.381160 |
| C17 | C18 | 1.404705 |
| C17 | H32 | 1.076292 |
| C18 | C19 | 1.388503 |
| C18 | N22 | 1.392255 |
| C19 | C20 | 1.390904 |
| C19 | C56 | 1.482486 |
| C20 | N21 | 1.362812 |
| N21 | P33 | 1.825572 |
| N22 | P33 | 1.806339 |
| N23 | P33 | 1.825484 |
| N24 | P33 | 1.806868 |
| P33 | Cl78 | 2.153406 |
| P33 | Cl79 | 2.150521 |
| C34 | C36 | 1.391824 |
| C34 | C35 | 1.393731 |
| C35 | C37 | 1.385752 |
| C35 | H40 | 1.082147 |
| C36 | H41 | 1.081260 |
| C36 | C38 | 1.387671 |
| C37 | H42 | 1.081631 |
| C37 | C39 | 1.389346 |
| C38 | C39 | 1.387529 |
| C38 | H43 | 1.081641 |
| C39 | H44 | 1.081727 |
| C45 | C46 | 1.392538 |
| C45 | C47 | 1.392566 |
| C46 | H51 | 1.081958 |
| C46 | C48 | 1.387267 |
| C47 | H52 | 1.081513 |
| C47 | C49 | 1.386776 |
| C48 | H53 | 1.081660 |
| C48 | C50 | 1.388055 |
| C49 | C50 | 1.388688 |
| C49 | H54 | 1.081680 |
| C50 | H55 | 1.081752 |
| C56 | C57 | 1.392573 |
| C56 | C58 | 1.392649 |
| C57 | C59 | 1.386799 |
| C57 | H62 | 1.081503 |
| C58 | C60 | 1.387169 |
| C58 | H63 | 1.081957 |
| C59 | C61 | 1.388666 |
| C59 | H64 | 1.081665 |
| C60 | H65 | 1.081663 |
| C60 | C61 | 1.388065 |
| C61 | H66 | 1.081737 |
| C67 | C69 | 1.393731 |
| C67 | C68 | 1.391749 |
| C68 | H73 | 1.081344 |
| C68 | C70 | 1.387692 |
| C69 | C71 | 1.385738 |
| C69 | H74 | 1.082152 |
| C70 | H75 | 1.081655 |
| C70 | C72 | 1.387548 |
| C71 | C72 | 1.389346 |
| C71 | H76 | 1.081647 |
| C72 | H77 | 1.081737 |
Solvation input
| CPCM Dielectric | -0.07739391594142Eh |
Parameters: |
|
| Epsilon | 35.6880 |
| Refrac | 1.3442 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 1.8500 |
| N | 1.8900 |
| H | 1.2000 |
| P | 2.1200 |
| Cl | 2.3800 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3175.54330384856439 | Eh |
| Nuclear Repulsion | 7395.43180129708981 | Eh |
| Electronic Energy | -10570.87922835168501 | Eh |
| One Electron Energy | -19029.71518539450335 | Eh |
| Two Electron Energy | 8458.83595704281834 | Eh |
| Potential Energy | -6342.57535291131990 | Eh |
| Kinetic Energy | 3167.03204906275550 | Eh |
| Virial Ratio | 2.00268745458017 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.002449543 | -0.010604933 | -0.008155390 |
| y | 0.036698066 | -0.048530350 | -0.011832285 |
| z | 0.254177742 | -0.400098589 | -0.145920847 |
| μ [Debye] | 0.372695606 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -3175.54330385 | Eh |
| Dispersion correction | -0.19623803 | Eh |
| Final Single Point Energy | -3175.73954188 | Eh |
| CPCM Dielectric | -0.07739392 | Eh |
| Nuclear Repulsion | 7395.4318013 | Eh |
| Zero point vibrational energy | 0.60609797 | Eh |
| <S^2> | 2.06 | (expected value: 2) |
| Total enthalpy | -3175.09354868 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.06345585 | Eh |
| Rotational entropy | 0.01861845 | Eh |
| Translational entropy | 0.02165645 | Eh |
| Final entropy | 0.10476803 | Eh |
| Final Gibbs free energy | -3175.19831672 | Eh |
Report data
This HTML file
Molden orbital viewer