Time stamp: Thu Mar 11 08:55:57 2021
1-Fluoro-2,8,9-trioxa-5-aza-1-germatricycloundecane (GAQMEQ01)
1103 1-Fluoro-2,8,9-trioxa-5-aza-1-germatricycloundecane (GAQMEQ01)
(Previous) (Ethylenediamine)-tetrahydroxy-germanium(iv) (NOHHIC)
(Back) Elements:
Ge 1
F 1
O 3
N 1
C 6
H 12
(Z = 2)
(Periodic Table)
(Next) 7,7,14,4-Tetramethyldinaphtho-di-germanium (YIHWOB)
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol)
X-ray: 8.03 7.29 7.19 90.00 86.25 90.00 419.82 1.881 -116.2 calc'd using PM7
PM7: 7.77 7.32 7.15 90.62 83.61 91.30 403.81 1.955 -251.8 calc'd using PM7 (ref: 0.0)
PM6_D3H4: 8.11 7.41 6.98 93.04 87.61 88.02 417.78 1.890 -240.2 calc'd using PM6_D3H4
X-Ray PM7 PM6_D3H4
|
Calc'd on: Feb 25 2021 @ 11:48:56 |
Feb 23 2021 @ 00:14:07
ARC file |
Feb 23 2021 @ 18:23:11 |
For X-Ray structure, contact the CCDC: http://www.ccdc.cam.ac.uk/
Optimized PM7 data set:
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
1-Fluoro-2,8,9-trioxa-5-aza-1-germatricycloundecane (GAQMEQ01)
Ge -0.01446425 +1 0.0080413 +1 0.0510493 +1
F -6.00255059 +1 -5.1982589 +1 -0.9712618 +1
O -7.17480378 +1 -3.2083174 +1 -0.8635466 +1
O -4.19740661 +1 -3.7266026 +1 -1.0315485 +1
O -5.98628816 +1 -4.6317944 +1 -3.2365580 +1
N -5.54331780 +1 -2.1045899 +1 -2.6274825 +1
C -7.28566905 +1 -1.8330238 +1 -0.9471345 +1
H -6.70969255 +1 -1.3748393 +1 -0.1159378 +1
H -8.36515117 +1 -1.6151227 +1 -0.8280842 +1
C -6.76824604 +1 -1.3283628 +1 -2.3196618 +1
H -7.54618130 +1 -1.5012799 +1 -3.1029549 +1
H -6.58686453 +1 -0.2330236 +1 -2.2852029 +1
C -3.42392548 +1 -2.7286184 +1 -1.5944369 +1
H -2.87459657 +1 -3.1476842 +1 -2.4654287 +1
H -2.70909307 +1 -2.4178716 +1 -0.8028438 +1
C -4.31116727 +1 -1.5310138 +1 -2.0310487 +1
H -4.56523944 +1 -0.9041155 +1 -1.1466354 +1
H -3.75441465 +1 -0.8875608 +1 -2.7444625 +1
C -6.12909580 +1 -3.7767106 +1 -4.3130174 +1
H -7.21206248 +1 -3.6074981 +1 -4.4867236 +1
H -5.68410091 +1 -4.3110941 +1 -5.1788930 +1
C -5.39661595 +1 -2.4313432 +1 -4.0654779 +1
H -4.31522934 +1 -2.5365616 +1 -4.3319391 +1
H -5.81064200 +1 -1.6402885 +1 -4.7258832 +1
Ge -5.80922770 +1 -3.9590739 +1 -1.6445579 +1
F -0.27173863 +1 -1.2489820 +1 0.6628613 +1
O 1.38008538 +1 -0.5610773 +1 -0.8228554 +1
O -1.54322360 +1 0.0674270 +1 -0.7819849 +1
O 0.15858183 +1 0.8437182 +1 1.5668006 +1
N 0.37178348 +1 1.8920481 +1 -0.8354430 +1
C 1.87912124 +1 0.2500516 +1 -1.8269664 +1
H 1.35164973 +1 0.0186276 +1 -2.7768529 +1
H 2.95127367 +1 -0.0132686 +1 -1.9162701 +1
C 1.71328726 +1 1.7441594 +1 -1.4480542 +1
H 2.50524720 +1 2.0341634 +1 -0.7137769 +1
H 1.85362329 +1 2.3897958 +1 -2.3384643 +1
C -1.94224301 +1 1.2814569 +1 -1.3071712 +1
H -2.48253410 +1 1.8505894 +1 -0.5211951 +1
H -2.62755325 +1 1.0390171 +1 -2.1468595 +1
C -0.71761637 +1 2.0844521 +1 -1.8240771 +1
H -0.40661216 +1 1.6974484 +1 -2.8202759 +1
H -0.99584143 +1 3.1531023 +1 -1.9519145 +1
C 0.70659162 +1 2.1127456 +1 1.5712210 +1
H 1.80722262 +1 2.0206343 +1 1.6800308 +1
H 0.27865037 +1 2.6198654 +1 2.4607161 +1
C 0.34264518 +1 2.8770324 +1 0.2708764 +1
H -0.67429243 +1 3.3285082 +1 0.3622439 +1
H 1.04683911 +1 3.7217513 +1 0.1103360 +1
Tv 7.50995161 +1 -1.8936531 +1 -0.6310458 +1
Tv 1.12903670 +1 6.3246054 +1 -3.5037605 +1
Tv 2.08563216 +1 2.9540667 +1 6.1653485 +1
Optimized PM6_D3H4 data set:
MERS=(1,1,1) RELSCF=1 CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
1-Fluoro-2,8,9-trioxa-5-aza-1-germatricycloundecane (GAQMEQ01) (PM6-D3H4)
Ge -0.05518864 +1 0.0116425 +1 0.0398538 +1
F -6.00718268 +1 -5.4634178 +1 -0.9155207 +1
O -7.11802631 +1 -3.2174392 +1 -0.7292335 +1
O -4.05831442 +1 -3.8087327 +1 -1.1261225 +1
O -6.09772558 +1 -4.6506683 +1 -3.3072304 +1
N -5.53768002 +1 -2.1496380 +1 -2.6023676 +1
C -7.30878866 +1 -1.8183491 +1 -0.9003090 +1
H -6.77346721 +1 -1.3002148 +1 -0.0665831 +1
H -8.40889780 +1 -1.6647260 +1 -0.8362182 +1
C -6.77074555 +1 -1.3408335 +1 -2.2680321 +1
H -7.55891471 +1 -1.4879083 +1 -3.0579520 +1
H -6.54302059 +1 -0.2473179 +1 -2.2195754 +1
C -3.32937887 +1 -2.6857174 +1 -1.6027363 +1
H -2.71186327 +1 -3.0376585 +1 -2.4614177 +1
H -2.69595464 +1 -2.3526795 +1 -0.7448715 +1
C -4.27332983 +1 -1.5360071 +1 -2.0375293 +1
H -4.52825626 +1 -0.8942017 +1 -1.1521547 +1
H -3.74727537 +1 -0.8978890 +1 -2.7928827 +1
C -6.13687150 +1 -3.7504169 +1 -4.4044880 +1
H -7.21014923 +1 -3.5722949 +1 -4.6417975 +1
H -5.60990400 +1 -4.2838677 +1 -5.2308420 +1
C -5.42499604 +1 -2.4095494 +1 -4.0883851 +1
H -4.34446784 +1 -2.4796788 +1 -4.3814817 +1
H -5.89293949 +1 -1.5812894 +1 -4.6866658 +1
Ge -5.76979003 +1 -3.9465281 +1 -1.6779420 +1
F -0.38848503 +1 -1.4960649 +1 0.7876633 +1
O 1.31438203 +1 -0.6775772 +1 -0.9165994 +1
O -1.70885278 +1 0.1225683 +1 -0.6647575 +1
O 0.31937829 +1 0.7614349 +1 1.6308061 +1
N 0.34998445 +1 1.8101698 +1 -0.8127323 +1
C 1.92462547 +1 0.1987501 +1 -1.8554823 +1
H 1.48617021 +1 -0.0152751 +1 -2.8587925 +1
H 3.00902828 +1 -0.0494673 +1 -1.8216589 +1
C 1.70121895 +1 1.6815146 +1 -1.4780768 +1
H 2.51315829 +1 2.0017425 +1 -0.7674025 +1
H 1.76756013 +1 2.3132257 +1 -2.4004082 +1
C -2.03013775 +1 1.3339415 +1 -1.3324174 +1
H -2.60686473 +1 1.9670959 +1 -0.6132010 +1
H -2.64997804 +1 1.0320856 +1 -2.2100231 +1
C -0.75428008 +1 2.0720683 +1 -1.8135450 +1
H -0.44401408 +1 1.6896343 +1 -2.8205320 +1
H -0.97166095 +1 3.1650454 +1 -1.9113162 +1
C 0.72370383 +1 2.1216273 +1 1.6246075 +1
H 1.82791524 +1 2.1316430 +1 1.7801467 +1
H 0.16947532 +1 2.5855562 +1 2.4754566 +1
C 0.35691449 +1 2.8365084 +1 0.2986022 +1
H -0.66486451 +1 3.2921153 +1 0.3952884 +1
H 1.09036464 +1 3.6602620 +1 0.0956979 +1
Tv 7.87860289 +1 -1.7008045 +1 -0.8547032 +1
Tv 1.32193690 +1 6.5297436 +1 -3.2364648 +1
Tv 1.51430328 +1 2.4292349 +1 6.3655827 +1