GENERAL INFO
| Title: | /1k/opt_freq_gs orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494898 |
| 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: | C46H30Br4N4O2P |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wb97m-d4rev ) |
| Calculation type: | Geometry optimization |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H25 | 1.075634 |
| C1 | C20 | 1.428017 |
| C1 | C2 | 1.354658 |
| C2 | C3 | 1.427835 |
| C2 | H26 | 1.075569 |
| C3 | N21 | 1.370796 |
| C3 | C4 | 1.387367 |
| C4 | C44 | 1.486174 |
| C4 | C5 | 1.381266 |
| C5 | C6 | 1.432519 |
| C5 | N24 | 1.371056 |
| C6 | H27 | 1.076379 |
| C6 | C7 | 1.352331 |
| C7 | C8 | 1.432542 |
| C7 | H28 | 1.076385 |
| C8 | C9 | 1.381422 |
| C8 | N24 | 1.370758 |
| C9 | C54 | 1.486740 |
| C9 | C10 | 1.387079 |
| C10 | C11 | 1.428130 |
| C10 | N23 | 1.371023 |
| C11 | C12 | 1.354443 |
| C11 | H29 | 1.075599 |
| C12 | C13 | 1.428198 |
| C12 | H30 | 1.075722 |
| C13 | C14 | 1.381071 |
| C13 | N23 | 1.377918 |
| C14 | C74 | 1.486312 |
| C14 | C15 | 1.388399 |
| C15 | N22 | 1.372812 |
| C15 | C16 | 1.424081 |
| C16 | H31 | 1.076312 |
| C16 | C17 | 1.358321 |
| C17 | H32 | 1.076309 |
| C17 | C18 | 1.424096 |
| C18 | C19 | 1.388335 |
| C18 | N22 | 1.372813 |
| C19 | C64 | 1.486091 |
| C19 | C20 | 1.381422 |
| C20 | N21 | 1.378016 |
| N21 | P33 | 1.842708 |
| N22 | P33 | 1.836606 |
| N23 | P33 | 1.842558 |
| N24 | P33 | 1.833003 |
| P33 | O39 | 1.650753 |
| P33 | O34 | 1.650628 |
| O34 | C35 | 1.422729 |
| C35 | H36 | 1.088668 |
| C35 | H37 | 1.088453 |
| C35 | H38 | 1.089984 |
| O39 | C40 | 1.422745 |
| C40 | H43 | 1.089944 |
| C40 | H41 | 1.088684 |
| C40 | H42 | 1.088389 |
| C44 | C46 | 1.390991 |
| C44 | C45 | 1.390660 |
| C45 | H50 | 1.081519 |
| C45 | C47 | 1.386538 |
| C46 | H51 | 1.081181 |
| C46 | C48 | 1.385997 |
| C47 | H52 | 1.080174 |
| C47 | C49 | 1.383887 |
| C48 | C49 | 1.384739 |
| C48 | H53 | 1.080292 |
| C49 | Br84 | 1.900334 |
| C54 | C55 | 1.390540 |
| C54 | C56 | 1.390954 |
| C55 | H60 | 1.081535 |
| C55 | C57 | 1.386746 |
| C56 | H61 | 1.081299 |
| C56 | C58 | 1.385862 |
| C57 | H62 | 1.080273 |
| C57 | C59 | 1.383979 |
| C58 | C59 | 1.384714 |
| C58 | H63 | 1.080220 |
| C59 | Br87 | 1.900421 |
| C64 | C65 | 1.391035 |
| C64 | C66 | 1.390841 |
| C65 | C67 | 1.386022 |
| C65 | H70 | 1.081109 |
| C66 | H71 | 1.081354 |
| C66 | C68 | 1.386313 |
| C67 | C69 | 1.384557 |
| C67 | H72 | 1.080228 |
| C68 | H73 | 1.080166 |
| C68 | C69 | 1.384033 |
| C69 | Br85 | 1.900258 |
| C74 | C75 | 1.390915 |
| C74 | C76 | 1.390730 |
| C75 | H80 | 1.081215 |
| C75 | C77 | 1.385988 |
| C76 | C78 | 1.386356 |
| C76 | H81 | 1.081419 |
| C77 | C79 | 1.384565 |
| C77 | H82 | 1.080209 |
| C78 | C79 | 1.384072 |
| C78 | H83 | 1.080165 |
| C79 | Br86 | 1.900390 |
Solvation input
| CPCM Dielectric | -0.09155804548104Eh |
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 |
| Br | 3.0600 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -12779.70616821834301 | Eh |
| Nuclear Repulsion | 10861.34489896172636 | Eh |
| Electronic Energy | -23640.93641215733805 | Eh |
| One Electron Energy | -39314.12515332996554 | Eh |
| Two Electron Energy | 15673.18874117262567 | Eh |
| Potential Energy | -25539.09434641496773 | Eh |
| Kinetic Energy | 12759.38817819662472 | Eh |
| Virial Ratio | 2.00159239532005 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.110968823 | -0.104408172 | 0.006560651 |
| y | -4.504308320 | 3.847932587 | -0.656375732 |
| z | 0.631865176 | -0.580919256 | 0.050945920 |
| μ [Debye] | 1.673475542 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -12779.70616822 | Eh |
| Dispersion correction | -0.21895964 | Eh |
| Final Single Point Energy | -12779.92528288 | Eh |
| CPCM Dielectric | -0.09155805 | Eh |
| Nuclear Repulsion | 10861.34489896 | Eh |
| Zero point vibrational energy | 0.6503484 | Eh |
| Total enthalpy | -12779.22656036 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.08118882 | Eh |
| Rotational entropy | 0.02004996 | Eh |
| Translational entropy | 0.02216224 | Eh |
| Final entropy | 0.12340102 | Eh |
| Final Gibbs free energy | -12779.34996138 | Eh |
Report data
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