GENERAL INFO
| Title: | /1a/wb97md4_def2tzvp/dm_aniline_complex/opt_freq_triplet orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494909 |
| 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: | C64H49N5O2P |
| 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 | 1.440934 |
| C1 | H25 | 1.076132 |
| C1 | C2 | 1.344957 |
| C2 | H26 | 1.075821 |
| C2 | C3 | 1.440975 |
| C3 | C4 | 1.363415 |
| C3 | N21 | 1.388699 |
| C4 | C36 | 1.486111 |
| C4 | C5 | 1.412112 |
| C5 | C6 | 1.405530 |
| C5 | N24 | 1.374116 |
| C6 | H27 | 1.076599 |
| C6 | C7 | 1.377423 |
| C7 | C8 | 1.405729 |
| C7 | H28 | 1.075138 |
| C8 | N24 | 1.380229 |
| C8 | C9 | 1.410794 |
| C9 | C10 | 1.367116 |
| C9 | C46 | 1.483883 |
| C10 | N23 | 1.383073 |
| C10 | C11 | 1.438955 |
| C11 | H29 | 1.076209 |
| C11 | C12 | 1.345476 |
| C12 | C13 | 1.441406 |
| C12 | H30 | 1.075418 |
| C13 | C14 | 1.363760 |
| C13 | N23 | 1.393656 |
| C14 | C15 | 1.418029 |
| C14 | C66 | 1.483934 |
| C15 | C16 | 1.399931 |
| C15 | N22 | 1.378093 |
| C16 | H31 | 1.076417 |
| C16 | C17 | 1.383674 |
| C17 | H32 | 1.076661 |
| C17 | C18 | 1.399388 |
| C18 | C19 | 1.414846 |
| C18 | N22 | 1.377458 |
| C19 | C20 | 1.361459 |
| C19 | C56 | 1.486301 |
| C20 | N21 | 1.390390 |
| P33 | N21 | 1.812030 |
| P33 | O35 | 1.693235 |
| P33 | N22 | 1.813536 |
| P33 | O34 | 1.687602 |
| P33 | N24 | 1.833658 |
| P33 | N23 | 1.805730 |
| O34 | C87 | 1.362434 |
| O35 | C76 | 1.369751 |
| C36 | C37 | 1.393331 |
| C36 | C38 | 1.393209 |
| C37 | H42 | 1.081373 |
| C37 | C39 | 1.387369 |
| C38 | C40 | 1.387610 |
| C38 | H43 | 1.081608 |
| C39 | H44 | 1.081962 |
| C39 | C41 | 1.388441 |
| C40 | C41 | 1.388349 |
| C40 | H45 | 1.081952 |
| C41 | H100 | 1.081870 |
| C46 | C47 | 1.394483 |
| C46 | C48 | 1.393975 |
| C47 | H52 | 1.081858 |
| C47 | C49 | 1.387348 |
| C48 | C50 | 1.387062 |
| C48 | H53 | 1.080196 |
| C49 | C51 | 1.388006 |
| C49 | H54 | 1.081983 |
| C50 | C51 | 1.388790 |
| C50 | H55 | 1.082030 |
| C51 | H98 | 1.081883 |
| C56 | C58 | 1.392722 |
| C56 | C57 | 1.392491 |
| C57 | C59 | 1.387793 |
| C57 | H62 | 1.081993 |
| C58 | H63 | 1.082489 |
| C58 | C60 | 1.387597 |
| C59 | C61 | 1.388440 |
| C59 | H64 | 1.081956 |
| C60 | H65 | 1.081919 |
| C60 | C61 | 1.388597 |
| C61 | H99 | 1.081886 |
| C66 | C68 | 1.394890 |
| C66 | C67 | 1.393494 |
| C67 | C69 | 1.387802 |
| C67 | H72 | 1.080824 |
| C68 | H73 | 1.081723 |
| C68 | C70 | 1.386108 |
| C69 | H74 | 1.081924 |
| C69 | C71 | 1.388062 |
| C70 | C71 | 1.388488 |
| C70 | H75 | 1.081951 |
| C71 | H101 | 1.081839 |
| C76 | C78 | 1.390569 |
| C76 | C77 | 1.391114 |
| C77 | H82 | 1.081291 |
| C77 | C79 | 1.384962 |
| C78 | H83 | 1.077025 |
| C78 | C80 | 1.389613 |
| C79 | C81 | 1.389445 |
| C79 | H84 | 1.082128 |
| C80 | H85 | 1.082232 |
| C80 | C81 | 1.387145 |
| C81 | H86 | 1.081581 |
| C87 | C88 | 1.393657 |
| C87 | C89 | 1.392206 |
| C88 | H93 | 1.081628 |
| C88 | C90 | 1.384683 |
| C89 | H94 | 1.076574 |
| C89 | C91 | 1.389761 |
| C90 | C92 | 1.389509 |
| C90 | H95 | 1.082198 |
| C91 | H96 | 1.082368 |
| C91 | C92 | 1.386975 |
| C92 | H97 | 1.081510 |
| C102 | N103 | 1.460071 |
| C102 | H113 | 1.081902 |
| C102 | H111 | 1.087822 |
| C102 | H112 | 1.089625 |
| N103 | C104 | 1.459461 |
| N103 | C105 | 1.341102 |
| C104 | H115 | 1.086560 |
| C104 | H116 | 1.088696 |
| C104 | H114 | 1.082503 |
| C105 | C110 | 1.424212 |
| C105 | C106 | 1.424895 |
| C106 | C107 | 1.369464 |
| C106 | H117 | 1.077321 |
| C107 | H118 | 1.080543 |
| C107 | C108 | 1.397369 |
| C108 | H119 | 1.080175 |
| C108 | C109 | 1.397328 |
| C109 | H120 | 1.080611 |
| C109 | C110 | 1.369477 |
| C110 | H121 | 1.077974 |
Solvation input
| CPCM Dielectric | -0.11143488033719Eh |
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 | -3235.57929163118888 | Eh |
| Nuclear Repulsion | 12708.42779418259852 | Eh |
| Electronic Energy | -15943.87631362789762 | Eh |
| One Electron Energy | -29685.21131251114639 | Eh |
| Two Electron Energy | 13741.33499888324877 | Eh |
| Potential Energy | -6461.11188218791358 | Eh |
| Kinetic Energy | 3225.53259055672515 | Eh |
| Virial Ratio | 2.00311474176509 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.098833562 | -11.668855282 | 6.429978280 |
| y | -3.784170770 | 4.303272756 | 0.519101986 |
| z | -15.352723150 | 9.927577379 | -5.425145771 |
| μ [Debye] | 21.424551963 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -3235.57929163 | Eh |
| Dispersion correction | -0.3039224 | Eh |
| Final Single Point Energy | -3235.88321722 | Eh |
| CPCM Dielectric | -0.11143488 | Eh |
| Nuclear Repulsion | 12708.42779418 | Eh |
| Zero point vibrational energy | 0.97158807 | Eh |
| <S^2> | 2.08 | (expected value: 2) |
| Total enthalpy | -3234.853317 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.09645597 | Eh |
| Rotational entropy | 0.01910226 | Eh |
| Translational entropy | 0.02206133 | Eh |
| Final entropy | 0.13865685 | Eh |
| Final Gibbs free energy | -3234.99197385 | Eh |
Report data
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