GENERAL INFO
| Title: | /1a/wb97md4_def2tzvp/opt_freq_triplet orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494933 |
| 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 ( wb97m-d4rev ) |
| Calculation type: | Geometry optimization |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H25 | 1.075141 |
| C1 | C20 | 1.440387 |
| C1 | C2 | 1.345182 |
| C2 | H26 | 1.076448 |
| C2 | C3 | 1.442830 |
| C3 | C4 | 1.346650 |
| C3 | N21 | 1.402471 |
| C4 | C5 | 1.447583 |
| C4 | C36 | 1.482821 |
| C5 | N24 | 1.359631 |
| C5 | C6 | 1.399751 |
| C6 | H27 | 1.074538 |
| C6 | C7 | 1.377313 |
| C7 | C8 | 1.408337 |
| C7 | H28 | 1.075023 |
| C8 | C9 | 1.393647 |
| C8 | N24 | 1.391649 |
| C9 | C46 | 1.480617 |
| C9 | C10 | 1.394128 |
| C10 | C11 | 1.440437 |
| C10 | N23 | 1.357223 |
| C11 | H29 | 1.075862 |
| C11 | C12 | 1.344412 |
| C12 | C13 | 1.443529 |
| C12 | H30 | 1.075901 |
| C13 | C14 | 1.346656 |
| C13 | N23 | 1.410703 |
| C14 | C66 | 1.479468 |
| C14 | C15 | 1.446802 |
| C15 | C16 | 1.395189 |
| C15 | N22 | 1.361463 |
| C16 | H31 | 1.076014 |
| C16 | C17 | 1.383548 |
| C17 | H32 | 1.076495 |
| C17 | C18 | 1.406791 |
| C18 | C19 | 1.394844 |
| C18 | N22 | 1.386276 |
| C19 | C56 | 1.481389 |
| C19 | C20 | 1.394826 |
| C20 | N21 | 1.361512 |
| P33 | O35 | 1.671363 |
| P33 | N23 | 1.818963 |
| P33 | N22 | 1.814194 |
| P33 | N24 | 1.843683 |
| P33 | O34 | 1.674582 |
| P33 | N21 | 1.818917 |
| O34 | C87 | 1.371105 |
| O35 | C76 | 1.370947 |
| C36 | C38 | 1.393734 |
| C36 | C37 | 1.392422 |
| C37 | H42 | 1.081007 |
| C37 | C39 | 1.387720 |
| C38 | C40 | 1.386061 |
| C38 | H43 | 1.081006 |
| C39 | C41 | 1.387223 |
| C39 | H44 | 1.081738 |
| C40 | H45 | 1.081715 |
| C40 | C41 | 1.389317 |
| C41 | H100 | 1.081738 |
| C46 | C47 | 1.393966 |
| C46 | C48 | 1.393815 |
| C47 | C49 | 1.386467 |
| C47 | H52 | 1.081292 |
| C48 | H53 | 1.080812 |
| C48 | C50 | 1.386649 |
| C49 | C51 | 1.388235 |
| C49 | H54 | 1.081719 |
| C50 | C51 | 1.388533 |
| C50 | H55 | 1.081711 |
| C51 | H98 | 1.081768 |
| C56 | C57 | 1.392871 |
| C56 | C58 | 1.393139 |
| C57 | C59 | 1.386749 |
| C57 | H62 | 1.081424 |
| C58 | H63 | 1.082072 |
| C58 | C60 | 1.387006 |
| C59 | C61 | 1.388650 |
| C59 | H64 | 1.081690 |
| C60 | H65 | 1.081662 |
| C60 | C61 | 1.388145 |
| C61 | H99 | 1.081745 |
| C66 | C67 | 1.392046 |
| C66 | C68 | 1.394379 |
| C67 | C69 | 1.387784 |
| C67 | H72 | 1.081281 |
| C68 | H73 | 1.082473 |
| C68 | C70 | 1.385544 |
| C69 | H74 | 1.081700 |
| C69 | C71 | 1.387529 |
| C70 | H75 | 1.081684 |
| C70 | C71 | 1.389471 |
| C71 | H101 | 1.081756 |
| C76 | C78 | 1.389915 |
| C76 | C77 | 1.391150 |
| C77 | C79 | 1.384806 |
| C77 | H82 | 1.081468 |
| C78 | C80 | 1.390058 |
| C78 | H83 | 1.076647 |
| C79 | H84 | 1.081974 |
| C79 | C81 | 1.389375 |
| C80 | C81 | 1.386352 |
| C80 | H85 | 1.082047 |
| C81 | H86 | 1.081385 |
| C87 | C88 | 1.390289 |
| C87 | C89 | 1.389862 |
| C88 | C90 | 1.385569 |
| C88 | H93 | 1.081332 |
| C89 | H94 | 1.077589 |
| C89 | C91 | 1.389003 |
| C90 | H95 | 1.081931 |
| C90 | C92 | 1.388811 |
| C91 | C92 | 1.387555 |
| C91 | H96 | 1.081996 |
| C92 | H97 | 1.081446 |
Solvation input
| CPCM Dielectric | -0.07869799175181Eh |
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 | -2869.13022630246041 | Eh |
| Nuclear Repulsion | 9910.70334060356436 | Eh |
| Electronic Energy | -12779.73548303964344 | Eh |
| One Electron Energy | -23605.36889204107865 | Eh |
| Two Electron Energy | 10825.63340900143521 | Eh |
| Potential Energy | -5729.62621267953546 | Eh |
| Kinetic Energy | 2860.49598637707550 | Eh |
| Virial Ratio | 2.00301844154528 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.391433310 | -0.445667420 | -0.054234109 |
| y | -3.238099770 | 3.202523115 | -0.035576655 |
| z | -0.045031309 | -0.017494461 | -0.062525770 |
| μ [Debye] | 0.228994825 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2869.1302263 | Eh |
| Dispersion correction | -0.25084291 | Eh |
| Final Single Point Energy | -2869.39319723 | Eh |
| CPCM Dielectric | -0.07869799 | Eh |
| Nuclear Repulsion | 9910.7033406 | Eh |
| Zero point vibrational energy | 0.79600269 | Eh |
| <S^2> | 2.066 | (expected value: 2) |
| Total enthalpy | -2868.54887604 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.0782395 | Eh |
| Rotational entropy | 0.01885583 | Eh |
| Translational entropy | 0.0218683 | Eh |
| Final entropy | 0.12000092 | Eh |
| Final Gibbs free energy | -2868.66887696 | Eh |
Report data
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