Time stamp: Thu Mar 11 08:55:57 2021
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol) X-ray: 7.69 6.36 10.73 90.00 90.00 112.98 483.26 1.820 -176.3 calc'd using PM7 PM7: 8.09 6.83 10.86 91.37 89.27 117.16 532.99 1.650 -321.1 calc'd using PM7 (ref: 0.0) PM6_D3H4: 8.05 6.72 11.11 90.65 90.08 116.02 540.43 1.627 -301.6 calc'd using PM6_D3H4
X-Ray PM7 PM6_D3H4
Calc'd on: Feb 26 2021 @ 04:08:28 | Feb 25 2021 @ 01:46:04 ARC file | Feb 27 2021 @ 11:32:19 |
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 Tetrafluoro-(1,2-bis(dimethylamino)ethane)-germanium(iv) (DITCAL) Ge -0.11472463 +1 0.2122894 +1 -0.0351934 +1 F -0.76928581 +1 -0.7208910 +1 -0.9507879 +1 F -0.03367357 +1 1.2922017 +1 -1.0157017 +1 F -1.33939451 +1 0.5799248 +1 0.6745804 +1 F 0.76758356 +1 0.8540393 +1 0.9441201 +1 N 0.09910407 +1 -1.6586803 +1 1.2897810 +1 N 1.82296713 +1 -0.6724161 +1 -0.8523579 +1 C -1.16111644 +1 -2.4523669 +1 1.2878407 +1 H -1.11548670 +1 -3.3272569 +1 1.9581233 +1 H -1.39150447 +1 -2.8241312 +1 0.2750806 +1 H -2.00417565 +1 -1.8134377 +1 1.6021147 +1 C 0.40457904 +1 -1.2723516 +1 2.6940808 +1 H 0.40395166 +1 -2.1337055 +1 3.3829962 +1 H -0.34300977 +1 -0.5436291 +1 3.0482972 +1 H 1.39801418 +1 -0.7960759 +1 2.7649104 +1 C 1.20754801 +1 -2.4882355 +1 0.7356452 +1 H 1.61351741 +1 -3.1988935 +1 1.4909953 +1 H 0.81802524 +1 -3.1251542 +1 -0.0941371 +1 C 2.34006085 +1 -1.5879920 +1 0.2065456 +1 H 3.17027932 +1 -2.2269722 +1 -0.1742854 +1 H 2.76416370 +1 -0.9808369 +1 1.0391840 +1 C 1.60843710 +1 -1.4256610 +1 -2.1179369 +1 H 1.12882840 +1 -0.7687926 +1 -2.8625300 +1 H 0.94012597 +1 -2.2875255 +1 -1.9547687 +1 H 2.55078789 +1 -1.8141876 +1 -2.5448930 +1 C 2.82434442 +1 0.3965221 +1 -1.1159186 +1 H 3.01037902 +1 0.9995178 +1 -0.2133447 +1 H 2.44836993 +1 1.0961754 +1 -1.8836728 +1 H 3.79114171 +1 -0.0060217 +1 -1.4633446 +1 Ge -4.75942785 +1 -4.2409661 +1 -4.1771624 +1 F -5.75411776 +1 -3.4448369 +1 -3.4564258 +1 F -4.70475146 +1 -5.2950901 +1 -3.1695293 +1 F -5.71739479 +1 -4.8071432 +1 -5.1267761 +1 F -3.59098478 +1 -4.7155664 +1 -4.9272269 +1 N -4.57273569 +1 -2.3430822 +1 -5.4598932 +1 N -3.21560145 +1 -3.0688736 +1 -2.9709596 +1 C -5.91243943 +1 -1.7650259 +1 -5.7582635 +1 H -5.86054144 +1 -0.8836235 +1 -6.4197359 +1 H -6.42110156 +1 -1.4497437 +1 -4.8318983 +1 H -6.54925382 +1 -2.5273790 +1 -6.2386845 +1 C -3.90153674 +1 -2.6563874 +1 -6.7505018 +1 H -3.89621655 +1 -1.8023123 +1 -7.4479227 +1 H -4.41527159 +1 -3.5011565 +1 -7.2387772 +1 H -2.85180800 +1 -2.9555798 +1 -6.5851242 +1 C -3.76746440 +1 -1.3518013 +1 -4.6889215 +1 H -3.33294721 +1 -0.5678315 +1 -5.3495149 +1 H -4.43117447 +1 -0.8083216 +1 -3.9746816 +1 C -2.64263413 +1 -2.0598332 +1 -3.9091571 +1 H -2.02990264 +1 -1.2991031 +1 -3.3715175 +1 H -1.95689008 +1 -2.5775820 +1 -4.6191095 +1 C -3.82843693 +1 -2.3937114 +1 -1.7958913 +1 H -4.35169034 +1 -3.1380536 +1 -1.1733310 +1 H -4.57499701 +1 -1.6481931 +1 -2.1165733 +1 H -3.08583837 +1 -1.8699384 +1 -1.1678020 +1 C -2.13063615 +1 -3.9648601 +1 -2.4845916 +1 H -1.66840287 +1 -4.5178491 +1 -3.3181413 +1 H -2.53804712 +1 -4.7251462 +1 -1.7949923 +1 H -1.33219663 +1 -3.4192437 +1 -1.9542442 +1 Tv -0.45159490 +1 -4.2133604 +1 6.8850696 +1 Tv -0.62242383 +1 6.7823559 +1 0.4515155 +1 Tv 10.76540577 +1 0.6425336 +1 1.2614296 +1
Optimized PM6_D3H4 data set: MERS=(1,1,1) RELSCF=1 CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS Tetrafluoro-(1,2-bis(dimethylamino)ethane)-germanium(iv) (DITCAL) (PM6-D3H4) Ge 0.00420538 +1 0.0679599 +1 0.0044823 +1 F -0.99379367 +1 -0.7921232 +1 -1.1236535 +1 F -0.01471608 +1 1.3551495 +1 -1.1683373 +1 F -1.39812939 +1 0.6470321 +1 0.8579555 +1 F 0.91772518 +1 1.0419129 +1 1.1235026 +1 N 0.10284394 +1 -1.6387008 +1 1.2742592 +1 N 1.78823885 +1 -0.6906483 +1 -0.8272546 +1 C -1.16913607 +1 -2.4616100 +1 1.2697221 +1 H -1.06394764 +1 -3.3738024 +1 1.9126232 +1 H -1.41075658 +1 -2.8017601 +1 0.2322731 +1 H -2.01488492 +1 -1.8379733 +1 1.6520324 +1 C 0.37583579 +1 -1.2474577 +1 2.7113950 +1 H 0.32674433 +1 -2.1378334 +1 3.3879070 +1 H -0.39215361 +1 -0.5044833 +1 3.0427932 +1 H 1.39447057 +1 -0.7917896 +1 2.8010739 +1 C 1.23760854 +1 -2.5170017 +1 0.7787339 +1 H 1.65168387 +1 -3.1575614 +1 1.6032835 +1 H 0.84445514 +1 -3.2086106 +1 -0.0169655 +1 C 2.36280676 +1 -1.6454402 +1 0.2055389 +1 H 3.14471278 +1 -2.3156997 +1 -0.2454224 +1 H 2.84643869 +1 -1.0483007 +1 1.0239767 +1 C 1.56001954 +1 -1.4443249 +1 -2.1213868 +1 H 1.04288932 +1 -0.7746173 +1 -2.8542336 +1 H 0.92072875 +1 -2.3440559 +1 -1.9373064 +1 H 2.53006263 +1 -1.7911564 +1 -2.5619416 +1 C 2.80986008 +1 0.3918878 +1 -1.1113638 +1 H 2.98245592 +1 1.0234640 +1 -0.2044602 +1 H 2.43680439 +1 1.0593247 +1 -1.9306218 +1 H 3.78901744 +1 -0.0479617 +1 -1.4289421 +1 Ge -4.64738552 +1 -4.0874446 +1 -4.1722940 +1 F -6.00901396 +1 -3.4293406 +1 -3.3109910 +1 F -4.68120348 +1 -5.3862020 +1 -3.0130169 +1 F -5.73375602 +1 -4.8756891 +1 -5.2865322 +1 F -3.37443513 +1 -4.8828859 +1 -5.0573728 +1 N -4.56191573 +1 -2.3745829 +1 -5.4321537 +1 N -3.22219771 +1 -3.0526624 +1 -3.0119303 +1 C -5.92822119 +1 -1.7840023 +1 -5.7129635 +1 H -5.84625490 +1 -0.8523357 +1 -6.3307576 +1 H -6.43690631 +1 -1.5165952 +1 -4.7536813 +1 H -6.55069438 +1 -2.5344207 +1 -6.2580513 +1 C -3.92444186 +1 -2.6926439 +1 -6.7681096 +1 H -3.98268095 +1 -1.8167257 +1 -7.4626074 +1 H -4.45482243 +1 -3.5591859 +1 -7.2351163 +1 H -2.84517939 +1 -2.9570486 +1 -6.6280884 +1 C -3.72748709 +1 -1.3193786 +1 -4.7284704 +1 H -3.26984369 +1 -0.6011423 +1 -5.4605341 +1 H -4.39056693 +1 -0.7224235 +1 -4.0428509 +1 C -2.61501016 +1 -1.9945843 +1 -3.9180089 +1 H -2.07243556 +1 -1.2065107 +1 -3.3282893 +1 H -1.87703044 +1 -2.4876280 +1 -4.6051109 +1 C -3.84868162 +1 -2.3799715 +1 -1.8086711 +1 H -4.38006311 +1 -3.1472995 +1 -1.1920467 +1 H -4.58147176 +1 -1.6012811 +1 -2.1386598 +1 H -3.07570018 +1 -1.8753303 +1 -1.1749801 +1 C -2.10589043 +1 -3.9442623 +1 -2.5064129 +1 H -1.66010692 +1 -4.5356236 +1 -3.3444103 +1 H -2.50757998 +1 -4.6692125 +1 -1.7513635 +1 H -1.29565786 +1 -3.3408242 +1 -2.0267532 +1 Tv -0.54609279 +1 -4.0409997 +1 6.9441183 +1 Tv -0.53859616 +1 6.6878993 +1 0.4294640 +1 Tv 11.01739412 +1 0.6804074 +1 1.2454571 +1