GENERAL INFO
| Title: | B |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479857 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Kiriakidi, Sofia |
| Formula: | C55H47N2O2P2Pd |
| Calculation type: | Single point Minimum |
| Method: | DFT ( r2SCAN ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.401803 |
| C1 | H45 | 1.097314 |
| C1 | C6 | 1.399047 |
| C2 | C7 | 1.520562 |
| C2 | C3 | 1.403552 |
| C3 | C4 | 1.399349 |
| C3 | H41 | 1.097818 |
| C4 | C5 | 1.400459 |
| C4 | H42 | 1.096635 |
| C5 | H43 | 1.096512 |
| C5 | C6 | 1.400342 |
| C6 | H44 | 1.096590 |
| C7 | H40 | 1.104790 |
| C7 | N8 | 1.461394 |
| C7 | C32 | 1.549985 |
| N8 | H51 | 1.026651 |
| N8 | C9 | 1.351574 |
| C9 | C11 | 1.507823 |
| C9 | O10 | 1.233852 |
| C11 | C12 | 1.409489 |
| C11 | C16 | 1.415897 |
| C12 | H56 | 1.095508 |
| C12 | C13 | 1.392750 |
| C13 | H55 | 1.095907 |
| C13 | C14 | 1.397860 |
| C14 | C15 | 1.394947 |
| C14 | H54 | 1.095888 |
| C15 | H53 | 1.093736 |
| C15 | C16 | 1.410385 |
| C16 | P17 | 1.863256 |
| P17 | C61 | 1.854010 |
| P17 | C62 | 1.836425 |
| P17 | Pd18 | 2.358987 |
| Pd18 | C20 | 2.189207 |
| Pd18 | P22 | 2.390866 |
| Pd18 | C21 | 2.209966 |
| Pd18 | C19 | 2.215990 |
| C19 | H69 | 1.100991 |
| C19 | H68 | 1.093029 |
| C19 | C20 | 1.407513 |
| C20 | H66 | 1.100225 |
| C20 | C21 | 1.413449 |
| C21 | H65 | 1.097397 |
| C21 | H67 | 1.098144 |
| P22 | C23 | 1.854783 |
| P22 | C63 | 1.841651 |
| P22 | C64 | 1.852434 |
| C23 | C28 | 1.407480 |
| C23 | C24 | 1.416909 |
| C24 | C29 | 1.500627 |
| C24 | C25 | 1.406390 |
| C25 | C26 | 1.393543 |
| C25 | H60 | 1.094749 |
| C26 | C27 | 1.396799 |
| C26 | H59 | 1.095914 |
| C27 | H58 | 1.096039 |
| C27 | C28 | 1.396612 |
| C28 | H57 | 1.094127 |
| C29 | O30 | 1.235573 |
| C29 | N31 | 1.358781 |
| N31 | H52 | 1.019641 |
| N31 | C32 | 1.464271 |
| C32 | H39 | 1.104289 |
| C32 | C33 | 1.514724 |
| C33 | C38 | 1.402732 |
| C33 | C34 | 1.405498 |
| C34 | C35 | 1.398830 |
| C34 | H46 | 1.098581 |
| C35 | H47 | 1.096370 |
| C35 | C36 | 1.400308 |
| C36 | C37 | 1.399639 |
| C36 | H48 | 1.096403 |
| C37 | C38 | 1.399447 |
| C37 | H49 | 1.096371 |
| C38 | H50 | 1.096882 |
| C61 | C104 | 1.406580 |
| C61 | C100 | 1.409130 |
| C62 | C90 | 1.403349 |
| C62 | C94 | 1.408474 |
| C63 | C84 | 1.405040 |
| C63 | C80 | 1.407972 |
| C64 | C70 | 1.407190 |
| C64 | C74 | 1.408727 |
| C70 | C71 | 1.401126 |
| C70 | H75 | 1.096182 |
| C71 | H76 | 1.096034 |
| C71 | C72 | 1.396835 |
| C72 | C73 | 1.401127 |
| C72 | H77 | 1.096105 |
| C73 | C74 | 1.396802 |
| C73 | H78 | 1.096186 |
| C74 | H79 | 1.095108 |
| C80 | H85 | 1.095555 |
| C80 | C81 | 1.398433 |
| C81 | C82 | 1.400459 |
| C81 | H86 | 1.096217 |
| C82 | C83 | 1.399102 |
| C82 | H87 | 1.096257 |
| C83 | C84 | 1.398744 |
| C83 | H88 | 1.096334 |
| C84 | H89 | 1.095163 |
| C90 | C91 | 1.399881 |
| C90 | H95 | 1.095086 |
| C91 | C92 | 1.397653 |
| C91 | H96 | 1.096274 |
| C92 | H97 | 1.096499 |
| C92 | C93 | 1.401275 |
| C93 | C94 | 1.395444 |
| C93 | H98 | 1.095792 |
| C94 | H99 | 1.096911 |
| C100 | H105 | 1.095003 |
| C100 | C101 | 1.398390 |
| C101 | C102 | 1.399475 |
| C101 | H106 | 1.096179 |
| C102 | H107 | 1.096215 |
| C102 | C103 | 1.398698 |
| C103 | C104 | 1.398964 |
| C103 | H108 | 1.096090 |
| C104 | H109 | 1.093573 |
Solvation input
| CPCM Dielectric | -0.06968315725467Eh |
Parameters: |
|
| Epsilon | 7.5650 |
| Refrac | 1.4050 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 2.0400 |
| N | 1.8600 |
| O | 1.8240 |
| P | 2.1600 |
| Pd | 1.9560 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3191.28339869734373 | Eh |
| Nuclear Repulsion | 10717.53748025997993 | Eh |
| Electronic Energy | -13908.75119580006867 | Eh |
| One Electron Energy | -25720.78967504645334 | Eh |
| Two Electron Energy | 11812.03847924638467 | Eh |
| Potential Energy | -6275.03573280242290 | Eh |
| Kinetic Energy | 3083.75233410507917 | Eh |
| Virial Ratio | 2.03487020128141 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -46.524174665 | 49.196505326 | 2.672330660 |
| y | -5.239636561 | 2.483640736 | -2.755995825 |
| z | 91.110218342 | -91.064511770 | 0.045706572 |
| μ [Debye] | 9.758304236 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -3191.2833987 | Eh |
| Final Single Point Energy | -3191.2833987 | Eh |
| CPCM Dielectric | -0.06968316 | Eh |
| Nuclear Repulsion | 10717.53748026 | Eh |
| Zero point vibrational energy | 0.87209445 | Eh |
| <S^2> | -0 | (expected value: 0) |
| Total enthalpy | -3190.35584566 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.09196186 | Eh |
| Rotational entropy | 0.01886219 | Eh |
| Translational entropy | 0.02203917 | Eh |
| Final entropy | 0.13286322 | Eh |
| Final Gibbs free energy | -3190.48870888 | Eh |
Report data
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