GENERAL INFO
| Title: | /1a/b3lyp_631g/opt_freq_triplet orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494906 |
| Program: | Orca 6.1.1 - 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: | C56H38N4O2P |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( b3lyp ) |
| Calculation type: | Geometry optimization |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H25 | 1.079530 |
| C1 | C20 | 1.432121 |
| C1 | C2 | 1.363669 |
| C2 | H26 | 1.080210 |
| C2 | C3 | 1.432789 |
| C3 | N21 | 1.389986 |
| C3 | C4 | 1.393644 |
| C4 | C5 | 1.427138 |
| C4 | C36 | 1.485426 |
| C5 | N24 | 1.391069 |
| C5 | C6 | 1.408544 |
| C6 | H27 | 1.079017 |
| C6 | C7 | 1.386131 |
| C7 | C8 | 1.408575 |
| C7 | H28 | 1.079000 |
| C8 | C9 | 1.427360 |
| C8 | N24 | 1.391036 |
| C9 | C46 | 1.485770 |
| C9 | C10 | 1.393525 |
| C10 | C11 | 1.432786 |
| C10 | N23 | 1.390122 |
| C11 | H29 | 1.080213 |
| C11 | C12 | 1.363700 |
| C12 | C13 | 1.432079 |
| C12 | H30 | 1.079498 |
| C13 | C14 | 1.393101 |
| C13 | N23 | 1.400716 |
| C14 | C66 | 1.480910 |
| C14 | C15 | 1.431158 |
| C15 | N22 | 1.387626 |
| C15 | C16 | 1.404325 |
| C16 | H31 | 1.080551 |
| C16 | C17 | 1.395096 |
| C17 | C18 | 1.404370 |
| C17 | H32 | 1.080562 |
| C18 | C19 | 1.430776 |
| C18 | N22 | 1.387964 |
| C19 | C56 | 1.481596 |
| C19 | C20 | 1.392914 |
| C20 | N21 | 1.400971 |
| P33 | O35 | 1.707627 |
| P33 | N23 | 1.865533 |
| P33 | N22 | 1.847490 |
| P33 | N21 | 1.865205 |
| P33 | N24 | 1.898500 |
| P33 | O34 | 1.707589 |
| O34 | C87 | 1.379491 |
| O35 | C76 | 1.379525 |
| C36 | C38 | 1.408274 |
| C36 | C37 | 1.408020 |
| C37 | H42 | 1.085741 |
| C37 | C39 | 1.395378 |
| C38 | H43 | 1.085198 |
| C38 | C40 | 1.394922 |
| C39 | C41 | 1.397484 |
| C39 | H44 | 1.086718 |
| C40 | H45 | 1.086706 |
| C40 | C41 | 1.398291 |
| C41 | H100 | 1.086754 |
| C46 | C47 | 1.407979 |
| C46 | C48 | 1.408241 |
| C47 | C49 | 1.395441 |
| C47 | H52 | 1.085716 |
| C48 | H53 | 1.085242 |
| C48 | C50 | 1.394930 |
| C49 | C51 | 1.397458 |
| C49 | H54 | 1.086725 |
| C50 | C51 | 1.398257 |
| C50 | H55 | 1.086742 |
| C51 | H98 | 1.086764 |
| C56 | C58 | 1.409463 |
| C56 | C57 | 1.408121 |
| C57 | C59 | 1.395231 |
| C57 | H62 | 1.085413 |
| C58 | H63 | 1.086232 |
| C58 | C60 | 1.394400 |
| C59 | C61 | 1.397903 |
| C59 | H64 | 1.086692 |
| C60 | H65 | 1.086686 |
| C60 | C61 | 1.398359 |
| C61 | H99 | 1.086733 |
| C66 | C68 | 1.409726 |
| C66 | C67 | 1.408185 |
| C67 | C69 | 1.395175 |
| C67 | H72 | 1.085251 |
| C68 | C70 | 1.394279 |
| C68 | H73 | 1.086284 |
| C69 | H74 | 1.086698 |
| C69 | C71 | 1.397936 |
| C70 | C71 | 1.398395 |
| C70 | H75 | 1.086700 |
| C71 | H101 | 1.086746 |
| C76 | C78 | 1.401570 |
| C76 | C77 | 1.402470 |
| C77 | C79 | 1.396075 |
| C77 | H82 | 1.085836 |
| C78 | C80 | 1.398289 |
| C78 | H83 | 1.082375 |
| C79 | H84 | 1.087037 |
| C79 | C81 | 1.398414 |
| C80 | C81 | 1.397480 |
| C80 | H85 | 1.087099 |
| C81 | H86 | 1.086574 |
| C87 | C88 | 1.402403 |
| C87 | C89 | 1.401545 |
| C88 | C90 | 1.396095 |
| C88 | H93 | 1.085826 |
| C89 | C91 | 1.398286 |
| C89 | H94 | 1.082410 |
| C90 | H95 | 1.087036 |
| C90 | C92 | 1.398389 |
| C91 | C92 | 1.397483 |
| C91 | H96 | 1.087105 |
| C92 | H97 | 1.086548 |
Solvation input
| CPCM Dielectric | -0.07395986561354Eh |
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 |
| O | 2.1680 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2865.85334134172808 | Eh |
| Nuclear Repulsion | 9765.70901256230536 | Eh |
| Electronic Energy | -12631.46874693288737 | Eh |
| One Electron Energy | -23319.67007012489194 | Eh |
| Two Electron Energy | 10688.20132319200457 | Eh |
| Potential Energy | -5715.65658597332640 | Eh |
| Kinetic Energy | 2849.80324463159832 | Eh |
| Virial Ratio | 2.00563200169709 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.098012404 | -0.074019594 | 0.023992811 |
| y | -2.439244065 | 2.229115763 | -0.210128302 |
| z | 0.126773432 | -0.115533358 | 0.011240074 |
| μ [Debye] | 0.538332759 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2865.85334134 | Eh |
| Final Single Point Energy | -2865.85912473 | Eh |
| CPCM Dielectric | -0.07395987 | Eh |
| Nuclear Repulsion | 9765.70901256 | Eh |
| Zero point vibrational energy | 0.78934091 | Eh |
| <S^2> | 2.034 | (expected value: 2) |
| Total enthalpy | -2865.02047873 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.08024021 | Eh |
| Rotational entropy | 0.0188941 | Eh |
| Translational entropy | 0.0218683 | Eh |
| Final entropy | 0.1220399 | Eh |
| Final Gibbs free energy | -2865.14251863 | Eh |
Report data
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