GENERAL INFO
| Title: | Y_position,_OMe_group,_Gd_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/445959 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H22GdN7O13 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | O59 | 1.335508 |
| C1 | C3 | 1.435142 |
| C1 | C2 | 1.403886 |
| C2 | H11 | 1.093204 |
| C2 | C4 | 1.408498 |
| C3 | C7 | 1.432381 |
| C3 | C5 | 1.421044 |
| C4 | N6 | 1.339081 |
| C4 | C19 | 1.510634 |
| C5 | N6 | 1.353933 |
| C5 | C10 | 1.446730 |
| N6 | Gd41 | 2.543469 |
| C7 | H12 | 1.096513 |
| C7 | C8 | 1.379181 |
| C8 | C9 | 1.431959 |
| C8 | H13 | 1.096477 |
| C9 | C14 | 1.434462 |
| C9 | C10 | 1.421235 |
| C10 | N15 | 1.351705 |
| C14 | O54 | 1.336630 |
| C14 | C17 | 1.403158 |
| N15 | C16 | 1.337554 |
| N15 | Gd41 | 2.582990 |
| C16 | C21 | 1.511062 |
| C16 | C17 | 1.410903 |
| C17 | H18 | 1.091991 |
| C19 | N23 | 1.340684 |
| C19 | O20 | 1.266570 |
| O20 | Gd41 | 2.463528 |
| C21 | O22 | 1.266954 |
| C21 | N24 | 1.342740 |
| O22 | Gd41 | 2.440323 |
| N23 | C29 | 1.461440 |
| N23 | C25 | 1.462118 |
| N24 | C37 | 1.462250 |
| N24 | C33 | 1.462562 |
| C25 | H26 | 1.107059 |
| C25 | H28 | 1.104720 |
| C25 | H27 | 1.100068 |
| C29 | H31 | 1.103977 |
| C29 | H32 | 1.107793 |
| C29 | H30 | 1.100384 |
| C33 | H36 | 1.104198 |
| C33 | H34 | 1.100368 |
| C33 | H35 | 1.107259 |
| C37 | H38 | 1.107679 |
| C37 | H39 | 1.104363 |
| C37 | H40 | 1.100057 |
| Gd41 | O53 | 2.582896 |
| Gd41 | O52 | 2.569833 |
| Gd41 | O48 | 2.542664 |
| Gd41 | O49 | 2.575039 |
| Gd41 | O45 | 2.544531 |
| Gd41 | O44 | 2.532286 |
| N42 | O43 | 1.232401 |
| N42 | O45 | 1.278042 |
| N42 | O44 | 1.279893 |
| N46 | O48 | 1.279774 |
| N46 | O49 | 1.275416 |
| N46 | O47 | 1.233821 |
| N50 | O53 | 1.275540 |
| N50 | O52 | 1.278450 |
| N50 | O51 | 1.235454 |
| O54 | C55 | 1.438173 |
| C55 | H56 | 1.106898 |
| C55 | H58 | 1.100148 |
| C55 | H57 | 1.107044 |
| O59 | C60 | 1.438730 |
| C60 | H62 | 1.106895 |
| C60 | H63 | 1.100082 |
| C60 | H61 | 1.106775 |
Solvation input
| CPCM Dielectric | -0.10252570Eh |
Parameters: |
|
| Epsilon | 80.4000 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 2.0400 |
| N | 1.8600 |
| H | 1.3200 |
| O | 1.8240 |
| Gd | 2.4000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2168.80911635 | Eh |
| Nuclear Repulsion | 5478.86815084 | Eh |
| Electronic Energy | -7647.67726719 | Eh |
| One Electron Energy | -13893.79428273 | Eh |
| Two Electron Energy | 6246.11701553 | Eh |
| Potential Energy | -4292.06303532 | Eh |
| Kinetic Energy | 2123.25391897 | Eh |
| Virial Ratio | 2.02145537 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.55665 | 9.85921 | 0.30256 |
| y | -173.66365 | 163.97949 | -9.68416 |
| z | -52.79431 | 50.38319 | -2.41112 |
| μ [Debye] | 25.37829 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2168.80911635 | Eh |
| Dispersion correction | -0.09352604 | Eh |
| Final Single Point Energy | -2168.90264239 | Eh |
| CPCM Dielectric | -0.1025257 | Eh |
| Nuclear Repulsion | 5478.86815084 | Eh |
| Zero point vibrational energy | 0.44033132 | Eh |
| Total enthalpy | -2168.41879311 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07358749 | Eh |
| Rotational entropy | 0.01797924 | Eh |
| Translational entropy | 0.02167821 | Eh |
| Final entropy | 0.11324493 | Eh |
| Final Gibbs free energy | -2168.53203804 | Eh |
Report data
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