GENERAL INFO
| Title: | /1j/opt_freq_triplet orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494929 |
| 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: | C50H42N4O6P |
| 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 | H25 | 1.075488 |
| C1 | C20 | 1.439911 |
| C1 | C2 | 1.346967 |
| C2 | H26 | 1.074791 |
| C2 | C3 | 1.439625 |
| C3 | N21 | 1.358082 |
| C3 | C4 | 1.395777 |
| C4 | C5 | 1.405054 |
| C4 | C44 | 1.477646 |
| C5 | C6 | 1.402295 |
| C5 | N24 | 1.380517 |
| C6 | H27 | 1.076337 |
| C6 | C7 | 1.387095 |
| C7 | C8 | 1.393863 |
| C7 | H28 | 1.075961 |
| C8 | C9 | 1.446154 |
| C8 | N24 | 1.362536 |
| C9 | C54 | 1.475243 |
| C9 | C10 | 1.356834 |
| C10 | C11 | 1.438856 |
| C10 | N23 | 1.399980 |
| C11 | C12 | 1.348112 |
| C11 | H29 | 1.075347 |
| C12 | C13 | 1.438570 |
| C12 | H30 | 1.074788 |
| C13 | C14 | 1.396157 |
| C13 | N23 | 1.358178 |
| C14 | C15 | 1.406116 |
| C14 | C74 | 1.477626 |
| C15 | N22 | 1.384108 |
| C15 | C16 | 1.399701 |
| C16 | H31 | 1.076289 |
| C16 | C17 | 1.388683 |
| C17 | C18 | 1.391197 |
| C17 | H32 | 1.075945 |
| C18 | C19 | 1.446640 |
| C18 | N22 | 1.365036 |
| C19 | C20 | 1.355093 |
| C19 | C64 | 1.476338 |
| C20 | N21 | 1.402069 |
| P33 | O34 | 1.654016 |
| P33 | N21 | 1.856666 |
| P33 | N24 | 1.820085 |
| P33 | N23 | 1.853048 |
| P33 | O39 | 1.653859 |
| P33 | N22 | 1.825001 |
| O34 | C35 | 1.421106 |
| C35 | H37 | 1.089242 |
| C35 | H36 | 1.090596 |
| C35 | H38 | 1.088585 |
| O39 | C40 | 1.421416 |
| C40 | H43 | 1.090453 |
| C40 | H42 | 1.089015 |
| C40 | H41 | 1.088620 |
| C44 | C45 | 1.390336 |
| C44 | C46 | 1.397365 |
| C45 | C47 | 1.388411 |
| C45 | H50 | 1.082050 |
| C46 | H51 | 1.081099 |
| C46 | C48 | 1.379140 |
| C47 | H52 | 1.079078 |
| C47 | C49 | 1.391297 |
| C48 | H53 | 1.081558 |
| C48 | C49 | 1.396215 |
| C49 | O99 | 1.353763 |
| C54 | C55 | 1.391492 |
| C54 | C56 | 1.396919 |
| C55 | C57 | 1.386730 |
| C55 | H60 | 1.082118 |
| C56 | H61 | 1.080807 |
| C56 | C58 | 1.379468 |
| C57 | C59 | 1.392695 |
| C57 | H62 | 1.079052 |
| C58 | C59 | 1.395555 |
| C58 | H63 | 1.081502 |
| C59 | O89 | 1.352822 |
| C64 | C66 | 1.391208 |
| C64 | C65 | 1.396615 |
| C65 | H70 | 1.080911 |
| C65 | C67 | 1.379751 |
| C66 | H71 | 1.082272 |
| C66 | C68 | 1.386803 |
| C67 | H72 | 1.081555 |
| C67 | C69 | 1.395480 |
| C68 | H73 | 1.079039 |
| C68 | C69 | 1.392713 |
| C69 | O84 | 1.353072 |
| C74 | C76 | 1.390312 |
| C74 | C75 | 1.397462 |
| C75 | H80 | 1.080976 |
| C75 | C77 | 1.379133 |
| C76 | H81 | 1.081948 |
| C76 | C78 | 1.388340 |
| C77 | H82 | 1.081552 |
| C77 | C79 | 1.396156 |
| C78 | C79 | 1.391390 |
| C78 | H83 | 1.079102 |
| C79 | O94 | 1.353675 |
| O84 | C85 | 1.424999 |
| C85 | H88 | 1.091082 |
| C85 | H86 | 1.091007 |
| C85 | H87 | 1.086127 |
| O89 | C90 | 1.425163 |
| C90 | H93 | 1.086115 |
| C90 | H92 | 1.091029 |
| C90 | H91 | 1.091114 |
| O94 | C95 | 1.424740 |
| C95 | H98 | 1.086159 |
| C95 | H97 | 1.091137 |
| C95 | H96 | 1.091099 |
| O99 | C100 | 1.424751 |
| C100 | H101 | 1.091134 |
| C100 | H103 | 1.086172 |
| C100 | H102 | 1.091086 |
Solvation input
| CPCM Dielectric | -0.08510797415409Eh |
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 | -2943.78521683869576 | Eh |
| Nuclear Repulsion | 9147.68647521753337 | Eh |
| Electronic Energy | -12091.37490521692052 | Eh |
| One Electron Energy | -22193.48080717071571 | Eh |
| Two Electron Energy | 10102.10590195379518 | Eh |
| Potential Energy | -5878.27103720974992 | Eh |
| Kinetic Energy | 2934.48582037105461 | Eh |
| Virial Ratio | 2.00316900371543 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.506222344 | 0.490062583 | -0.016159761 |
| y | -4.595024914 | 3.812447653 | -0.782577261 |
| z | -0.453311463 | 0.650620778 | 0.197309314 |
| μ [Debye] | 2.051814025 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2943.78521684 | Eh |
| Dispersion correction | -0.22676969 | Eh |
| Final Single Point Energy | -2944.01293191 | Eh |
| CPCM Dielectric | -0.08510797 | Eh |
| Nuclear Repulsion | 9147.68647522 | Eh |
| Zero point vibrational energy | 0.81983328 | Eh |
| <S^2> | 2.083 | (expected value: 2) |
| Total enthalpy | -2943.14024195 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.0878016 | Eh |
| Rotational entropy | 0.01933144 | Eh |
| Translational entropy | 0.02186139 | Eh |
| Final entropy | 0.13003172 | Eh |
| Final Gibbs free energy | -2943.27027367 | Eh |
Report data
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