Wall clock time and date at job start Fri Jan 17 2020 01:19:58 AMSOL-version 7.1 by G. D. Hawkins, D. J. Giesen, G. C. Lynch, C. C. Chambers, I. Rossi, J. W. Storer, J. Li, J. D. Thompson, P. Winget, B. J. Lynch, D. Rinaldi, D. A. Liotard, C. J. Cramer, and D. G. Truhlar Copyright 2004 by Regents of the University of Minnesota. All rights reserved. Notice: recipients of this code are asked to comply with the user agreement in Section 1 of the documentation file. ******************************************************************************* * 1SCF - SCF CALCULATION WITHOUT GEOMETRY OPTIMIZATION * - USE EF ROUTINE FOR MINIMUM SEARCH (DEFAULT) * GEO-OK - OVERRIDE INTERATOMIC DISTANCE CHECK * TLIMIT= - A TIME OF 15. SECONDS REQUESTED * CHARGE - CHARGE ON SYSTEM= 0 * AM1 - THE AM1 HAMILTONIAN TO BE USED * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* Atom NO. Chemical Bond length Bond angle Dihedral angle number (k) symbol (angstroms) (degrees) (degrees) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 1 O 2 2 C 1.21922 * 1 3 3 O 1.21917 * 120.00262 * 2 1 4 4 C 1.50706 * 119.99559 * 179.97438 * 2 1 3 5 5 C 1.52977 * 109.42826 * 150.00227 * 4 2 1 6 6 C 1.53140 * 109.42722 * 178.23686 * 5 4 2 7 7 C 1.52726 * 109.23234 * 57.84044 * 6 5 4 8 8 C 1.53415 * 113.50374 * 74.64954 * 7 6 5 9 9 C 1.53851 * 86.96875 * 89.41099 * 8 7 6 10 10 N 1.46902 * 113.60133 * 139.71705 * 9 8 7 11 11 H 1.00901 * 109.47186 * 295.00586 * 10 9 8 12 12 H 1.00902 * 109.46701 * 55.00596 * 10 9 8 13 13 C 1.46901 * 109.46784 * 175.00133 * 10 9 8 14 14 C 1.50701 * 109.46921 * 180.02562 * 13 10 9 15 15 C 1.38377 * 119.87614 * 269.72604 * 14 13 10 16 16 C 1.37969 * 120.11982 * 179.76621 * 15 14 13 17 17 C 1.39394 * 119.87751 * 0.52921 * 16 15 14 18 Xx 1.56997 * 120.12060 * 179.70381 * 17 16 15 19 18 O 1.41999 * 119.99973 * 180.02562 * 18 17 16 20 19 O 1.41998 * 120.00155 * 0.02562 * 18 17 16 21 20 C 1.39390 * 119.75470 * 359.72466 * 17 16 15 22 21 C 1.37972 * 119.88078 * 359.97438 * 21 17 16 23 22 C 1.53388 * 113.55432 * 172.52102 * 7 6 5 24 23 C 1.52732 * 112.92891 * 303.65655 * 7 6 5 25 24 C 1.52960 * 109.43186 * 29.76665 * 4 2 1 26 25 H 1.08994 * 109.42973 * 269.90436 * 4 2 1 27 26 H 1.09005 * 109.47738 * 58.25062 * 5 4 2 28 27 H 1.08997 * 109.47758 * 298.22761 * 5 4 2 29 28 H 1.08993 * 109.51574 * 297.90913 * 6 5 4 30 29 H 1.09001 * 109.55076 * 177.78676 * 6 5 4 31 30 H 1.08996 * 113.63167 * 334.89801 * 8 7 6 32 31 H 1.08994 * 113.63481 * 203.92971 * 8 7 6 33 32 H 1.08997 * 113.60811 * 270.51101 * 9 8 7 34 33 H 1.09002 * 109.47401 * 300.00318 * 13 10 9 35 34 H 1.09001 * 109.46874 * 60.00306 * 13 10 9 36 35 H 1.08002 * 119.93639 * 0.02562 * 15 14 13 37 36 H 1.08004 * 120.06349 * 180.23764 * 16 15 14 38 37 H 0.96705 * 113.99994 * 179.97438 * 19 18 17 39 38 H 0.96699 * 114.00037 * 180.02562 * 20 18 17 40 39 H 1.08006 * 120.05784 * 180.02562 * 21 17 16 41 40 H 1.07997 * 119.93973 * 179.97438 * 22 21 17 42 41 H 1.09003 * 113.63185 * 156.11912 * 23 7 6 43 42 H 1.08993 * 113.63355 * 25.15905 * 23 7 6 44 43 H 1.08994 * 109.50915 * 176.26242 * 24 7 6 45 44 H 1.09001 * 109.51151 * 296.41104 * 24 7 6 46 45 H 1.08995 * 109.48365 * 301.74406 * 25 4 2 47 46 H 1.09000 * 109.47874 * 61.76405 * 25 4 2 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2192 0.0000 0.0000 3 8 1.8289 1.0558 0.0000 4 6 1.9727 -1.3052 0.0006 5 6 3.3091 -1.1216 -0.7208 6 6 4.0938 -2.4361 -0.6818 7 6 3.2592 -3.5396 -1.3287 8 6 3.2006 -3.4451 -2.8588 9 6 4.4637 -4.3231 -2.8799 10 7 4.4551 -5.3407 -3.9394 11 1 3.7134 -6.0021 -3.7645 12 1 4.3049 -4.8952 -4.8322 13 6 5.7449 -6.0436 -3.9537 14 6 5.7363 -7.0870 -5.0410 15 6 5.3069 -8.3721 -4.7598 16 6 5.2924 -9.3300 -5.7526 17 6 5.7218 -9.0043 -7.0381 18 8 6.1526 -9.7572 -9.4790 19 8 5.2690 -11.4098 -7.8861 20 6 6.1582 -7.7096 -7.3144 21 6 6.1627 -6.7579 -6.3155 22 6 4.0206 -4.8591 -1.5074 23 6 1.8887 -3.7091 -0.6762 24 6 1.1426 -2.3722 -0.7151 25 1 2.1554 -1.6179 1.0286 26 1 3.8850 -0.3397 -0.2256 27 1 3.1267 -0.8377 -1.7572 28 1 4.3085 -2.7015 0.3533 29 1 5.0291 -2.3190 -1.2291 30 1 3.3627 -2.4372 -3.2408 31 1 2.3254 -3.9281 -3.2932 32 1 5.3922 -3.7531 -2.8482 33 1 6.5461 -5.3290 -4.1426 34 1 5.9071 -6.5247 -2.9891 35 1 4.9786 -8.6244 -3.7623 36 1 4.9535 -10.3317 -5.5330 37 1 6.1121 -10.4914 -10.1071 38 1 5.3010 -12.0081 -8.6451 39 1 6.4915 -7.4518 -8.3089 40 1 6.5010 -5.7546 -6.5284 41 1 3.3720 -5.7330 -1.5683 42 1 4.8421 -4.9884 -0.8029 43 1 1.3171 -4.4610 -1.2201 44 1 2.0151 -4.0254 0.3593 45 1 0.1795 -2.4789 -0.2160 46 1 0.9839 -2.0746 -1.7516 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 No. of singly occupied orbitals= 1 REFERENCES FOR PARAMETERS IN GAS-PHASE HAMILTONIAN: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) REFERENCE FOR CHARGE MODEL 2: J. Li, J. Xing, C. J. Cramer, and D. G. Truhlar, J. Chem. Phys. 111 (1999) 885. REFERENCE FOR THE PARAMETERIZATION OF THE SM5.42R SOLVATION MODEL: J. Li, T. Zhu, G. D. Hawkins, P. Winget, D. A. Liotard, C. J. Cramer, and D. G. Truhlar, Theor. Chem. Acc. 103 (1999) 9-63 P. Winget, J. D. Thompson C. J. Cramer,and D. G. Truhlar, J. Phys. Chem. B. submitted. CHARGE=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300018635271.mol2 47 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 01:19:58 Heat of formation + Delta-G solvation = 112.727454 kcal Electronic energy + Delta-G solvation = -26779.480519 eV Core-core repulsion = 22794.750059 eV Total energy + Delta-G solvation = -3984.730460 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 306.189 amu Computer time = 0.96 seconds Orbital eigenvalues (eV) -43.96488 -42.03153 -40.16466 -38.12021 -35.61633 -33.88804 -33.87602 -33.52181 -33.16757 -33.00834 -31.56949 -29.65617 -28.49623 -27.85221 -25.45879 -25.15467 -23.86555 -23.44781 -22.32492 -21.20768 -20.04631 -19.43403 -19.01007 -18.44711 -17.93914 -17.89297 -17.40116 -17.13402 -16.21873 -16.14072 -15.75626 -15.53668 -15.47130 -15.34357 -15.22000 -15.12272 -15.02180 -14.74327 -14.61138 -14.28177 -13.77154 -13.65986 -13.55116 -13.26256 -12.96580 -12.87018 -12.35675 -11.95122 -11.85646 -11.78579 -11.78055 -11.68497 -11.67623 -11.41686 -10.76004 -10.60663 -10.45773 -8.41868 -8.31099 -7.81601 -6.77429 -3.67888 -1.87831 -1.42894 -0.51094 0.83934 1.09656 1.26202 1.43249 1.77898 1.89849 2.07365 2.23171 2.25039 2.31728 2.38897 2.55526 2.63418 2.75037 2.77151 3.14637 3.30507 3.32784 3.34442 3.49702 3.55983 3.62656 3.76297 3.87122 3.89960 3.94356 4.07364 4.13504 4.35114 4.45271 4.61926 4.67913 4.81005 4.88527 4.90044 5.22661 5.32097 5.51038 5.55319 5.81155 5.97337 6.12746 6.16319 6.20494 6.24787 9.78807 10.13029 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.696 6.696 2 C 0.490 3.510 3 O -0.697 6.697 4 C -0.157 4.157 5 C -0.092 4.092 6 C -0.101 4.101 7 C -0.059 4.059 8 C -0.141 4.141 9 C -0.011 4.011 10 N -0.503 5.503 11 H 0.426 0.574 12 H 0.428 0.572 13 C 0.048 3.952 14 C -0.159 4.159 15 C -0.052 4.052 16 C -0.106 4.106 17 C 0.323 3.677 18 O -0.637 6.637 19 O -0.637 6.637 20 C -0.106 4.106 21 C -0.052 4.052 22 C -0.142 4.142 23 C -0.104 4.104 24 C -0.093 4.093 25 H 0.063 0.937 26 H 0.073 0.927 27 H 0.053 0.947 28 H 0.072 0.928 29 H 0.056 0.944 30 H 0.106 0.894 31 H 0.104 0.896 32 H 0.163 0.837 33 H 0.146 0.854 34 H 0.146 0.854 35 H 0.170 0.830 36 H 0.180 0.820 37 H 0.346 0.654 38 H 0.346 0.654 39 H 0.180 0.820 40 H 0.170 0.830 41 H 0.103 0.897 42 H 0.101 0.899 43 H 0.058 0.942 44 H 0.069 0.931 45 H 0.072 0.928 46 H 0.053 0.947 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 17.230 -23.799 -13.145 32.188 Note: The Mulliken population analysis charges presented below were not used in the solvation calculation but are provided for completeness. The chosen solvation model uses CM2 partial charges for calculating solvation energies. Net atomic charges, atomic populations, and dipole contributions using Mulliken population analysis Atom NO. Type Charge No. of electrons 1 O -0.612 6.612 2 C 0.325 3.675 3 O -0.613 6.613 4 C -0.178 4.178 5 C -0.130 4.130 6 C -0.138 4.138 7 C -0.060 4.060 8 C -0.179 4.179 9 C -0.112 4.112 10 N 0.007 4.993 11 H 0.259 0.741 12 H 0.260 0.740 13 C -0.074 4.074 14 C -0.159 4.159 15 C -0.070 4.070 16 C -0.124 4.124 17 C 0.310 3.690 18 O -0.466 6.466 19 O -0.466 6.466 20 C -0.124 4.124 21 C -0.070 4.070 22 C -0.180 4.180 23 C -0.141 4.141 24 C -0.130 4.130 25 H 0.081 0.919 26 H 0.092 0.908 27 H 0.072 0.928 28 H 0.090 0.910 29 H 0.075 0.925 30 H 0.125 0.875 31 H 0.123 0.877 32 H 0.180 0.820 33 H 0.164 0.836 34 H 0.164 0.836 35 H 0.187 0.813 36 H 0.197 0.803 37 H 0.183 0.817 38 H 0.183 0.817 39 H 0.197 0.803 40 H 0.188 0.812 41 H 0.121 0.879 42 H 0.119 0.881 43 H 0.077 0.923 44 H 0.087 0.913 45 H 0.091 0.909 46 H 0.072 0.928 Dipole moment (debyes) X Y Z Total from point charges 17.289 -22.368 -11.897 30.672 hybrid contribution -0.002 -2.069 -1.922 2.824 sum 17.287 -24.437 -13.819 32.969 Atomic orbital electron populations 1.90647 1.18014 1.90378 1.62196 1.18222 0.86334 0.86272 0.76629 1.90643 1.73963 1.34435 1.62283 1.22241 0.95801 1.01397 0.98323 1.21255 0.96338 0.94632 1.00775 1.21531 0.96515 0.95054 1.00725 1.21429 0.97723 0.93429 0.93370 1.23720 0.93230 1.01230 0.99685 1.25629 1.06310 0.91255 0.88039 1.44660 1.16979 1.18084 1.19587 0.74091 0.74001 1.22459 0.85608 0.96812 1.02528 1.19942 1.05891 0.95327 0.94761 1.21200 0.97368 0.89758 0.98709 1.21705 0.99232 1.04104 0.87341 1.29072 0.98279 0.71828 0.69862 1.93427 1.90826 1.31408 1.30956 1.93426 1.90804 1.31750 1.30665 1.21706 0.99068 0.87740 1.03858 1.21200 0.97199 0.99331 0.89300 1.23723 1.01952 1.00173 0.92114 1.21585 0.92592 0.99249 1.00695 1.21248 0.99100 0.91939 1.00756 0.91879 0.90802 0.92804 0.90982 0.92516 0.87548 0.87737 0.81971 0.83589 0.83570 0.81263 0.80326 0.81719 0.81723 0.80322 0.81243 0.87918 0.88093 0.92314 0.91279 0.90920 0.92849 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 13. Note: The number of geometries may not correspond to the number of cycles due to rejected geometry changes. In the following table subtotal= G_P + SS G_CDS. Atom Chem. CM2 G_P Area Sigma k SS G_CDS Subtotal M number symbol chg. (kcal) (Ang**2) cal/(Ang**2) (kcal) (kcal) value 1 O -0.70 -17.48 17.03 -20.23 -0.34 -17.82 16 2 C 0.49 10.40 7.55 36.01 0.27 10.67 16 3 O -0.70 -17.39 17.03 -20.22 -0.34 -17.74 16 4 C -0.16 -1.68 2.60 -91.80 -0.24 -1.92 16 5 C -0.09 -0.50 4.75 -26.67 -0.13 -0.63 16 6 C -0.10 0.31 5.03 -26.80 -0.13 0.18 16 7 C -0.06 0.44 0.76 -154.37 -0.12 0.32 16 8 C -0.14 1.72 6.59 -26.07 -0.17 1.55 16 9 C -0.01 0.21 3.35 -66.82 -0.22 -0.02 16 10 N -0.50 12.13 1.80 -107.05 -0.19 11.94 16 11 H 0.43 -10.88 8.26 -39.29 -0.32 -11.21 16 12 H 0.43 -11.06 8.69 -39.29 -0.34 -11.40 16 13 C 0.05 -1.12 5.46 -4.97 -0.03 -1.15 16 14 C -0.16 3.11 5.36 -104.52 -0.56 2.55 16 15 C -0.05 0.90 9.68 -39.63 -0.38 0.52 16 16 C -0.11 1.26 9.75 -39.25 -0.38 0.87 16 17 C 0.32 -2.66 9.80 -38.72 -0.38 -3.04 16 18 O -0.64 -0.77 17.25 -57.73 -1.00 -1.77 16 19 O -0.64 -0.76 17.25 -57.73 -1.00 -1.76 16 20 C -0.11 1.25 9.75 -39.25 -0.38 0.87 16 21 C -0.05 0.90 9.68 -39.63 -0.38 0.51 16 22 C -0.14 2.09 6.89 -26.08 -0.18 1.91 16 23 C -0.10 0.25 5.09 -26.79 -0.14 0.11 16 24 C -0.09 -0.55 4.75 -26.68 -0.13 -0.68 16 25 H 0.06 0.67 8.14 -51.93 -0.42 0.25 16 26 H 0.07 0.64 7.79 -51.93 -0.40 0.24 16 27 H 0.05 0.29 7.38 -51.93 -0.38 -0.09 16 28 H 0.07 -0.14 8.14 -51.93 -0.42 -0.57 16 29 H 0.06 -0.36 7.31 -51.93 -0.38 -0.74 16 30 H 0.11 -1.02 7.36 -51.93 -0.38 -1.40 16 31 H 0.10 -1.41 8.06 -51.93 -0.42 -1.83 16 32 H 0.16 -3.16 7.51 -51.93 -0.39 -3.55 16 33 H 0.15 -3.56 8.05 -51.93 -0.42 -3.98 16 34 H 0.15 -3.52 8.08 -51.93 -0.42 -3.94 16 35 H 0.17 -3.43 8.06 -52.49 -0.42 -3.85 16 36 H 0.18 -1.87 7.77 -52.48 -0.41 -2.28 16 37 H 0.35 -0.29 8.90 45.56 0.41 0.11 16 38 H 0.35 -0.29 8.90 45.56 0.41 0.11 16 39 H 0.18 -1.86 7.77 -52.48 -0.41 -2.27 16 40 H 0.17 -3.43 8.06 -52.49 -0.42 -3.85 16 41 H 0.10 -1.71 7.83 -51.93 -0.41 -2.11 16 42 H 0.10 -1.44 8.09 -51.93 -0.42 -1.86 16 43 H 0.06 -0.30 8.09 -51.93 -0.42 -0.72 16 44 H 0.07 -0.09 8.14 -51.93 -0.42 -0.52 16 45 H 0.07 0.68 7.79 -51.93 -0.40 0.27 16 46 H 0.05 0.32 7.97 -51.93 -0.41 -0.09 16 LS Contribution 369.35 15.07 5.57 5.57 Total: 0.00 -55.20 369.35 -9.04 -64.24 By element: Atomic # 1 Polarization: -47.26 SS G_CDS: -8.05 Total: -55.31 kcal Atomic # 6 Polarization: 16.32 SS G_CDS: -3.68 Total: 12.64 kcal Atomic # 7 Polarization: 12.13 SS G_CDS: -0.19 Total: 11.94 kcal Atomic # 8 Polarization: -36.40 SS G_CDS: -2.68 Total: -39.08 kcal Total LS contribution 5.57 Total: 5.57 kcal Total: -55.20 -9.04 -64.24 kcal The number of atoms in the molecule is 46 The average number of expansion shells was 16.00 The maximum number of expansion shells was 16 The minimum number of expansion shells was 16 **** NOTA BENE **** This is the net solvation energy for this exact molecular structure (nuclear and electronic)! The standard-state solvation energy should be obtained as the difference between the heat of formation plus delta-G solvation for the relaxed solvated system and that for the relaxed gas-phase system. REAL300018635271.mol2 47 1SCF run This is a breakdown of the solvation energy calculated without geometric relaxation in solution: (1) E-EN(sol) electronic-nuclear energy of solute 176.967 kcal (2) G-P(sol) polarization free energy of solvation -55.203 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 121.764 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.036 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -64.240 kcal (6) G-S(sol) free energy of system = (1) + (5) 112.727 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.96 seconds