Title: | frq_ts_ts2-sc-c-stilbene_2_3_1247290_out |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4950 |
Program: | ADF 2019 |
Author: | Swart, Marcel |
Formula: | C30H47FeN5O |
Calculation type: | Single point (Phase gas) |
Method(s): | DFT |
84 | |||
---|---|---|---|
frq_ts_ts2-sc-c-stilbene_2_3_1247290_out | |||
C | 2.265810 | 0.680560 | 1.438040 |
C | 3.748440 | -2.342600 | 1.312110 |
N | -1.597120 | 1.498670 | 1.413120 |
N | -2.149220 | -1.262350 | 1.625370 |
N | -1.318040 | -1.620140 | -1.403360 |
N | -0.797160 | 1.161690 | -1.627550 |
C | -1.202220 | 0.789840 | 2.675270 |
H | -1.288120 | 1.471320 | 3.530840 |
H | -0.163650 | 0.493460 | 2.555700 |
C | -2.068320 | -0.430270 | 2.889200 |
H | -3.079670 | -0.132270 | 3.165270 |
H | -1.671710 | -1.035130 | 3.710310 |
C | -1.184550 | -2.407700 | 1.730230 |
H | -1.480610 | -3.009230 | 2.599490 |
H | -0.206760 | -1.978840 | 1.934700 |
C | -1.114200 | -3.316450 | 0.505190 |
H | -0.450900 | -4.142630 | 0.784260 |
H | -2.085430 | -3.775990 | 0.306650 |
C | -0.515800 | -2.717530 | -0.764830 |
H | 0.460330 | -2.301780 | -0.542340 |
H | -0.393330 | -3.516680 | -1.507900 |
C | -0.578260 | -1.098190 | -2.626510 |
H | 0.153860 | -1.840940 | -2.958170 |
H | -1.306300 | -0.986330 | -3.430000 |
C | 0.107150 | 0.230000 | -2.374030 |
H | 0.397170 | 0.681220 | -3.331870 |
H | 0.988910 | 0.107120 | -1.753260 |
C | 0.004280 | 2.360820 | -1.228690 |
H | 0.222190 | 2.936750 | -2.137400 |
H | 0.945690 | 1.996870 | -0.818490 |
C | -0.676590 | 3.245190 | -0.191210 |
H | -1.689470 | 3.524320 | -0.494610 |
H | -0.107430 | 4.179400 | -0.142760 |
C | -0.647810 | 2.639340 | 1.206330 |
H | 0.353330 | 2.263570 | 1.395360 |
H | -0.876600 | 3.403710 | 1.959410 |
C | -2.965230 | 2.076280 | 1.572070 |
H | -2.971440 | 2.751240 | 2.436240 |
H | -3.695360 | 1.285050 | 1.719470 |
H | -3.229460 | 2.629370 | 0.672420 |
C | -3.536300 | -1.809840 | 1.567590 |
H | -3.716300 | -2.421750 | 2.460070 |
H | -3.676730 | -2.424500 | 0.684400 |
H | -4.247760 | -0.986760 | 1.543410 |
C | -2.587730 | -2.216240 | -1.919090 |
H | -2.344100 | -3.026670 | -2.616880 |
H | -3.163760 | -1.452430 | -2.436950 |
H | -3.184130 | -2.617910 | -1.106470 |
C | -1.891870 | 1.611680 | -2.535870 |
H | -1.449370 | 2.120660 | -3.400550 |
H | -2.552300 | 2.295410 | -2.005460 |
H | -2.472560 | 0.756170 | -2.873130 |
N | -3.618330 | 0.239000 | -0.630600 |
C | -4.731780 | 0.433660 | -0.867180 |
C | -6.128830 | 0.680260 | -1.152540 |
H | -6.251450 | 0.906400 | -2.216720 |
H | -6.480500 | 1.528710 | -0.556200 |
H | -6.714730 | -0.209840 | -0.900570 |
C | 2.858950 | -1.944820 | -0.889730 |
C | 4.706310 | -3.482100 | -0.596670 |
O | 0.757350 | -0.196270 | 0.456710 |
Fe | -1.490750 | -0.027100 | -0.011440 |
C | 2.998240 | 1.623990 | 0.662480 |
H | 1.833520 | 1.075280 | 2.352580 |
C | 4.685710 | -3.228180 | 0.778770 |
H | 3.726260 | -2.159540 | 2.384360 |
C | 3.786650 | -2.839910 | -1.428630 |
H | 2.163150 | -1.445590 | -1.550680 |
C | 3.016150 | 2.967710 | 1.128500 |
C | 3.673890 | 1.327870 | -0.549750 |
H | 4.817150 | 4.432590 | -1.351860 |
H | 5.392620 | -3.726650 | 1.436520 |
H | 3.790360 | -3.030230 | -2.498410 |
C | 3.666820 | 3.964750 | 0.415230 |
H | 2.506620 | 3.208440 | 2.057710 |
C | 4.316930 | 2.332370 | -1.259460 |
H | 3.685330 | 0.315870 | -0.928150 |
H | 5.429360 | -4.177400 | -1.014000 |
C | 4.314570 | 3.652890 | -0.786930 |
H | 3.667530 | 4.985100 | 0.787000 |
H | 4.825330 | 2.091670 | -2.188630 |
C | 2.829660 | -1.682930 | 0.483000 |
H | 1.578960 | -1.192630 | 2.114260 |
C | 1.868190 | -0.719400 | 1.161050 |
Charge: |