GENERAL INFO
| Title: | c2DU_opt |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1307 |
| Program: | ADF 2017 |
| Author: | Swart, Marcel |
| Formula: | C54H54Fe2N14O3 |
| Calculation type: | Geometry optimization Quild (Solvation) |
| Method(s): | DFT ( S12g-x PBEc ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
ATOM INFO
Atomic coordinates [Å]
| 127 | |||
|---|---|---|---|
| c2DU_opt | |||
| H | 0.382510 | 5.189220 | -2.615950 |
| H | 3.066850 | 4.492770 | 2.495340 |
| O | 0.108520 | 0.091780 | 0.737850 |
| Fe | -1.542330 | 0.439720 | 0.035460 |
| H | -0.690200 | 2.998480 | -2.001170 |
| C | -6.970650 | 1.595060 | -1.489770 |
| C | -6.732040 | 1.551820 | -2.859300 |
| C | -6.827880 | 1.563720 | 1.646690 |
| C | -5.873980 | 1.374420 | -0.661730 |
| C | -5.449740 | 1.300100 | -3.377790 |
| N | -5.746900 | 1.335320 | 0.711810 |
| C | -3.173300 | -3.854790 | 3.073190 |
| C | -4.583900 | 1.123500 | -1.170050 |
| C | -4.358250 | 1.083230 | -2.546000 |
| C | -4.439380 | 1.075750 | 0.982030 |
| C | -3.888850 | 0.961700 | 2.370410 |
| N | -3.716080 | 0.946630 | -0.114810 |
| C | -2.272470 | -0.814190 | 2.865990 |
| N | -2.852900 | -3.112310 | 1.873780 |
| C | -2.478310 | -1.808000 | 1.754790 |
| C | -3.089670 | -4.941750 | 0.125680 |
| N | -2.482190 | 0.562120 | 2.401380 |
| C | -2.820480 | -3.662510 | 0.604060 |
| N | -2.222050 | -1.493810 | 0.498770 |
| C | -2.935370 | -5.140250 | -1.241190 |
| C | -2.418330 | -2.622900 | -0.254760 |
| C | -1.598150 | 1.570700 | 2.990950 |
| C | -2.525900 | -4.106760 | -2.102030 |
| C | -2.261000 | -2.831600 | -1.624700 |
| C | -1.265640 | 2.652970 | 1.999890 |
| N | -1.288700 | 2.430120 | 0.699690 |
| N | -0.762650 | 3.887780 | 2.283700 |
| C | -0.531770 | 4.487840 | 3.580200 |
| C | -0.754470 | 3.533930 | 0.085720 |
| C | -0.469650 | 3.763450 | -1.259990 |
| C | -0.424960 | 4.476520 | 1.076350 |
| C | 0.130000 | 4.971680 | -1.580180 |
| C | 0.165150 | 5.695650 | 0.754930 |
| C | 0.430210 | 5.923190 | -0.589780 |
| H | -7.963980 | 1.790420 | -1.093230 |
| H | -7.559150 | 1.717070 | -3.546570 |
| H | -5.312750 | 1.275360 | -4.457030 |
| H | -3.360210 | 0.886280 | -2.932560 |
| H | -6.492820 | 1.368150 | 2.664990 |
| H | -7.171050 | 2.601020 | 1.579380 |
| H | -7.661170 | 0.893340 | 1.417260 |
| H | -4.014040 | 1.927480 | 2.877930 |
| H | -4.498350 | 0.246580 | 2.939880 |
| H | -2.902600 | -1.055700 | 3.733230 |
| H | -1.230250 | -0.907730 | 3.193700 |
| H | -3.230630 | -3.181710 | 3.928120 |
| H | -4.138470 | -4.354010 | 2.950590 |
| H | -2.400180 | -4.606360 | 3.261700 |
| H | -3.388670 | -5.754210 | 0.782760 |
| H | -3.128870 | -6.127610 | -1.654740 |
| H | -2.420240 | -4.314820 | -3.164890 |
| H | -1.934280 | -2.014870 | -2.264400 |
| H | -0.651290 | 1.078010 | 3.243200 |
| H | -2.005320 | 1.991060 | 3.921580 |
| H | -0.975730 | 3.872450 | 4.362370 |
| H | 0.543600 | 4.577960 | 3.766910 |
| H | -0.986010 | 5.482040 | 3.613820 |
| H | 0.441230 | 6.423510 | 1.513420 |
| O | -1.140230 | 0.401390 | -1.809200 |
| H | 0.912910 | 6.853530 | -0.880020 |
| O | 0.170080 | 0.073910 | -2.087560 |
| Fe | 1.370090 | -0.229540 | -0.446300 |
| H | 2.184820 | 2.267320 | 1.756590 |
| C | 5.866060 | -1.687150 | 2.736300 |
| C | 5.270860 | -1.402740 | 3.961330 |
| C | 6.606270 | -2.081120 | -0.296480 |
| C | 5.100060 | -1.439130 | 1.601070 |
| C | 3.964620 | -0.889470 | 4.049870 |
| N | 5.356420 | -1.600580 | 0.253480 |
| C | 1.042140 | -4.960610 | -3.142020 |
| C | 3.790580 | -0.925550 | 1.679580 |
| C | 3.205440 | -0.643550 | 2.913640 |
| C | 4.243080 | -1.193470 | -0.416050 |
| C | 4.126310 | -1.186840 | -1.914780 |
| N | 3.292700 | -0.789360 | 0.407140 |
| C | 2.047750 | -1.925260 | -3.016150 |
| N | 1.105880 | -4.098290 | -1.983240 |
| C | 1.445020 | -2.780330 | -1.932390 |
| C | 0.305170 | -5.678240 | -0.156310 |
| N | 2.797880 | -0.809270 | -2.412810 |
| C | 0.713810 | -4.466830 | -0.705700 |
| N | 1.247460 | -2.283030 | -0.728040 |
| C | 0.078730 | -5.695060 | 1.215510 |
| C | 0.830080 | -3.306120 | 0.080780 |
| C | 2.792020 | 0.455570 | -3.165230 |
| C | 0.235290 | -4.547040 | 2.010780 |
| C | 0.593900 | -3.329140 | 1.453610 |
| C | 2.848620 | 1.614560 | -2.206040 |
| N | 2.431050 | 1.483030 | -0.960150 |
| N | 3.374120 | 2.850930 | -2.423170 |
| C | 3.885300 | 3.403530 | -3.658740 |
| C | 2.745230 | 2.640160 | -0.296500 |
| C | 2.629200 | 2.968110 | 1.053210 |
| C | 3.330210 | 3.529510 | -1.216100 |
| C | 3.122550 | 4.202350 | 1.448280 |
| C | 3.789640 | 4.784820 | -0.829830 |
| C | 3.683390 | 5.096640 | 0.520410 |
| H | 6.877480 | -2.081410 | 2.676540 |
| H | 5.832000 | -1.580930 | 4.876120 |
| H | 3.543590 | -0.682110 | 5.031430 |
| H | 2.192850 | -0.246960 | 2.966280 |
| H | 6.514230 | -2.218280 | -1.373560 |
| H | 7.406970 | -1.361870 | -0.097230 |
| H | 6.863440 | -3.042040 | 0.158430 |
| H | 4.878510 | -0.492510 | -2.312710 |
| H | 4.405250 | -2.176280 | -2.300610 |
| H | 2.680760 | -2.537110 | -3.675290 |
| H | 1.240230 | -1.504200 | -3.623030 |
| H | 1.519880 | -4.476980 | -3.994330 |
| H | 1.554900 | -5.903970 | -2.935000 |
| H | -0.005720 | -5.164930 | -3.388220 |
| H | 0.165020 | -6.570600 | -0.760320 |
| H | -0.231490 | -6.625710 | 1.685650 |
| H | 0.069180 | -4.617610 | 3.083710 |
| H | 0.705640 | -2.423900 | 2.044770 |
| H | 1.858930 | 0.512050 | -3.733830 |
| H | 3.625370 | 0.513260 | -3.880100 |
| H | 3.900350 | 2.637010 | -4.433440 |
| H | 3.244860 | 4.226390 | -3.991880 |
| H | 4.902020 | 3.778030 | -3.508020 |
| H | 4.223680 | 5.484790 | -1.539320 |
| H | 4.041570 | 6.063260 | 0.867420 |
MOLECULAR INFO
| Charge: | 2 |
| Multiplicity: | 1 |
| Spin polarization: | 0 |
Solvation input
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 2.76000 | Å |
| Dielectric Constant (EPSL) | 37.50000 | |
| COSMO equation is solved iteratively- | conjugate-gradient | |
| Maximun of Iterations for Charges (NCIX) | 1000 | |
| Criterion for Charge convergence (CCNV) | 1.0E-10 | |
| Geometry-dependent empirical factor | 0.00000 |
