Wall clock time and date at job start Fri Jan 17 2020 01:09:18 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 1.21917 * 1 3 3 O 1.21921 * 119.99910 * 2 1 4 4 C 1.50699 * 120.00345 * 180.02562 * 2 1 3 5 5 C 1.57784 * 121.37199 * 138.12319 * 4 2 1 6 6 C 1.55598 * 80.29297 * 163.65638 * 5 4 2 7 7 C 1.53005 * 118.87102 * 198.24954 * 6 5 4 8 8 N 1.46902 * 109.46876 * 286.00181 * 7 6 5 9 9 H 1.00896 * 109.47414 * 59.99830 * 8 7 6 10 10 H 1.00905 * 109.47284 * 299.99693 * 8 7 6 11 11 C 1.46899 * 109.46926 * 180.02562 * 8 7 6 12 12 C 1.50709 * 109.47022 * 179.97438 * 11 8 7 13 13 C 1.37951 * 120.06172 * 254.57860 * 12 11 8 14 14 C 1.38388 * 120.12139 * 179.97438 * 13 12 11 15 15 C 1.38345 * 120.24547 * 359.70165 * 14 13 12 16 16 C 1.37996 * 120.11988 * 0.55374 * 15 14 13 17 17 C 1.39368 * 119.87604 * 359.47161 * 16 15 14 18 Xx 1.57000 * 120.11997 * 180.23170 * 17 16 15 19 18 O 1.41997 * 120.00338 * 46.15013 * 18 17 16 20 19 O 1.42001 * 119.99915 * 226.15249 * 18 17 16 21 20 C 1.54823 * 82.55192 * 318.06437 * 6 5 4 22 21 O 1.46004 * 108.89229 * 60.32304 * 6 5 4 23 22 C 1.45497 * 102.28323 * 317.59950 * 22 6 5 24 23 C 1.50700 * 111.44341 * 117.25272 * 23 22 6 25 24 C 1.38237 * 120.00257 * 326.17447 * 24 23 22 26 25 C 1.38231 * 119.99821 * 179.79312 * 25 24 23 27 26 C 1.38236 * 120.00335 * 0.46144 * 26 25 24 28 27 C 1.38233 * 119.99834 * 359.77448 * 27 26 25 29 28 C 1.38235 * 119.99609 * 146.45652 * 24 23 22 30 29 H 1.08997 * 114.91348 * 50.90115 * 5 4 2 31 30 H 1.08998 * 114.77667 * 276.40264 * 5 4 2 32 31 H 1.08999 * 109.47166 * 166.00695 * 7 6 5 33 32 H 1.08990 * 109.47151 * 45.99810 * 7 6 5 34 33 H 1.08999 * 109.47212 * 60.00455 * 11 8 7 35 34 H 1.08996 * 109.47072 * 299.99163 * 11 8 7 36 35 H 1.08004 * 119.93931 * 359.97438 * 13 12 11 37 36 H 1.08008 * 119.87700 * 179.97438 * 14 13 12 38 37 H 1.08008 * 119.94165 * 180.29913 * 15 14 13 39 38 H 1.07997 * 120.06029 * 179.74369 * 16 15 14 40 39 H 0.96702 * 114.00057 * 359.97438 * 19 18 17 41 40 H 0.96697 * 113.99751 * 5.31873 * 20 18 17 42 41 H 1.09004 * 114.55828 * 155.16842 * 21 6 5 43 42 H 1.08996 * 114.55252 * 288.93597 * 21 6 5 44 43 H 1.09000 * 111.44408 * 242.24433 * 23 22 6 45 44 H 1.08002 * 119.99486 * 0.02562 * 25 24 23 46 45 H 1.08002 * 119.99761 * 180.25466 * 26 25 24 47 46 H 1.07998 * 119.99911 * 179.78807 * 27 26 25 48 47 H 1.07997 * 120.00076 * 179.97438 * 28 27 26 49 48 H 1.07995 * 120.00248 * 359.97438 * 29 24 23 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 1.8288 1.0559 0.0000 4 6 1.9727 -1.3050 -0.0006 5 6 3.2522 -1.5144 -0.9000 6 6 3.4232 -2.7093 0.0818 7 6 4.7972 -3.3707 0.2083 8 7 5.0598 -4.1860 -0.9851 9 1 5.0439 -3.5977 -1.8046 10 1 4.3501 -4.8984 -1.0686 11 6 6.3787 -4.8215 -0.8633 12 6 6.6479 -5.6585 -2.0874 13 6 6.5685 -7.0338 -2.0152 14 6 6.8150 -7.8036 -3.1385 15 6 7.1360 -7.1991 -4.3408 16 6 7.2233 -5.8243 -4.4231 17 6 6.9766 -5.0443 -3.2949 18 8 6.4547 -2.7918 -4.4633 19 8 7.7670 -2.7518 -2.3836 20 6 2.9830 -1.6537 1.1253 21 8 2.2648 -3.5898 -0.0387 22 6 1.1624 -2.6429 -0.1094 23 6 0.4353 -2.7412 -1.4258 24 6 1.1321 -3.0501 -2.5790 25 6 0.4644 -3.1444 -3.7856 26 6 -0.8986 -2.9205 -3.8408 27 6 -1.5946 -2.6068 -2.6884 28 6 -0.9276 -2.5167 -1.4809 29 1 4.0110 -0.7376 -0.8067 30 1 3.0439 -1.7999 -1.9311 31 1 4.8143 -4.0064 1.0936 32 1 5.5638 -2.6013 0.2985 33 1 6.3954 -5.4572 0.0219 34 1 7.1456 -4.0523 -0.7730 35 1 6.3136 -7.5107 -1.0803 36 1 6.7522 -8.8801 -3.0775 37 1 7.3227 -7.8044 -5.2157 38 1 7.4780 -5.3537 -5.3612 39 1 6.0041 -3.3711 -5.0930 40 1 8.2192 -3.3088 -1.7353 41 1 2.5225 -2.0679 2.0223 42 1 3.7269 -0.8846 1.3331 43 1 0.4784 -2.7641 0.7306 44 1 2.1977 -3.2213 -2.5364 45 1 1.0082 -3.3898 -4.6859 46 1 -1.4196 -2.9909 -4.7842 47 1 -2.6594 -2.4315 -2.7315 48 1 -1.4714 -2.2713 -0.5807 There are 68 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 68 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 REAL300018574246.mol2 49 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 01:09:18 Heat of formation + Delta-G solvation = 175.415562 kcal Electronic energy + Delta-G solvation = -35038.499096 eV Core-core repulsion = 30380.437861 eV Total energy + Delta-G solvation = -4658.061234 eV No. of doubly occupied orbitals = 68 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 356.173 amu Computer time = 3.72 seconds Orbital eigenvalues (eV) -43.50354 -42.30673 -40.66507 -39.46119 -38.01493 -35.13920 -34.55416 -34.02127 -33.73924 -33.63790 -32.78241 -32.56075 -31.56660 -30.52597 -28.23881 -27.19444 -26.32312 -24.76841 -24.00149 -23.66384 -23.15428 -22.02171 -21.67384 -21.19158 -19.90112 -18.91590 -18.50464 -17.91969 -17.70429 -17.55855 -17.06616 -16.92025 -16.66690 -16.38545 -16.17089 -16.02441 -15.69361 -15.57659 -15.24480 -15.13024 -14.89682 -14.73884 -14.55928 -14.38151 -14.30184 -14.28881 -14.06964 -13.79654 -13.58665 -13.45493 -13.29764 -13.04341 -12.79056 -12.25295 -12.20137 -12.04804 -11.72774 -11.68201 -11.49654 -11.36552 -11.05014 -10.78891 -10.72000 -9.52636 -9.35920 -9.01183 -8.91189 -8.32734 -7.36086 -3.57115 -1.47092 -1.08990 -0.18346 0.65353 0.80146 1.24643 1.38426 1.59145 1.79974 2.02851 2.21373 2.31899 2.51162 2.69070 2.82094 2.84058 2.90023 2.95223 2.98276 3.08921 3.13402 3.18053 3.20752 3.31929 3.42902 3.53097 3.77583 3.89518 4.01053 4.04341 4.16014 4.21148 4.29567 4.34487 4.44290 4.53351 4.56408 4.72246 4.74468 4.78258 4.90022 4.92521 4.98185 5.02499 5.08026 5.31106 5.32580 5.39204 5.44973 5.65859 5.76923 5.91956 6.01762 6.36427 9.11536 9.48972 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.643 6.643 2 C 0.524 3.476 3 O -0.652 6.652 4 C -0.150 4.150 5 C -0.140 4.140 6 C 0.010 3.990 7 C 0.045 3.955 8 N -0.508 5.508 9 H 0.435 0.565 10 H 0.431 0.569 11 C 0.037 3.963 12 C -0.156 4.156 13 C -0.059 4.059 14 C -0.113 4.113 15 C -0.055 4.055 16 C -0.116 4.116 17 C 0.156 3.844 18 O -0.503 6.503 19 O -0.565 6.565 20 C -0.125 4.125 21 O -0.359 6.359 22 C 0.148 3.852 23 C -0.079 4.079 24 C -0.111 4.111 25 C -0.131 4.131 26 C -0.118 4.118 27 C -0.119 4.119 28 C -0.071 4.071 29 H 0.118 0.882 30 H 0.081 0.919 31 H 0.141 0.859 32 H 0.150 0.850 33 H 0.147 0.853 34 H 0.152 0.848 35 H 0.162 0.838 36 H 0.156 0.844 37 H 0.162 0.838 38 H 0.166 0.834 39 H 0.333 0.667 40 H 0.315 0.685 41 H 0.083 0.917 42 H 0.110 0.890 43 H 0.111 0.889 44 H 0.107 0.893 45 H 0.117 0.883 46 H 0.120 0.880 47 H 0.124 0.876 48 H 0.130 0.870 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 16.961 -27.218 -2.871 32.199 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 -0.557 6.557 2 C 0.356 3.644 3 O -0.567 6.567 4 C -0.153 4.153 5 C -0.177 4.177 6 C -0.031 4.031 7 C -0.076 4.076 8 N 0.002 4.998 9 H 0.269 0.731 10 H 0.263 0.737 11 C -0.084 4.084 12 C -0.157 4.157 13 C -0.078 4.078 14 C -0.131 4.131 15 C -0.073 4.073 16 C -0.134 4.134 17 C 0.135 3.865 18 O -0.325 6.325 19 O -0.387 6.387 20 C -0.163 4.163 21 O -0.279 6.279 22 C 0.092 3.908 23 C -0.079 4.079 24 C -0.129 4.129 25 C -0.149 4.149 26 C -0.136 4.136 27 C -0.137 4.137 28 C -0.089 4.089 29 H 0.136 0.864 30 H 0.100 0.900 31 H 0.159 0.841 32 H 0.168 0.832 33 H 0.165 0.835 34 H 0.169 0.831 35 H 0.179 0.821 36 H 0.174 0.826 37 H 0.180 0.820 38 H 0.183 0.817 39 H 0.166 0.834 40 H 0.149 0.851 41 H 0.102 0.898 42 H 0.128 0.872 43 H 0.129 0.871 44 H 0.125 0.875 45 H 0.135 0.865 46 H 0.138 0.862 47 H 0.142 0.858 48 H 0.148 0.852 Dipole moment (debyes) X Y Z Total from point charges 16.961 -25.985 -2.626 31.141 hybrid contribution 0.004 -0.141 -0.448 0.470 sum 16.965 -26.125 -3.074 31.302 Atomic orbital electron populations 1.90727 1.16533 1.86931 1.61544 1.17349 0.86087 0.84147 0.76806 1.90744 1.72968 1.30676 1.62338 1.26488 0.93367 0.99158 0.96286 1.24869 0.99546 0.95544 0.97767 1.24472 0.85723 0.89602 1.03274 1.23380 0.98698 0.98404 0.87158 1.44240 1.16501 1.19367 1.19734 0.73100 0.73654 1.22793 0.85070 1.01024 0.99533 1.19815 1.10144 0.92935 0.92825 1.21370 0.96723 0.88864 1.00824 1.21722 0.97075 1.02423 0.91876 1.21682 0.94640 0.91366 0.99639 1.21766 1.00137 0.91644 0.99814 1.30912 0.97748 0.65601 0.92224 1.94115 1.77703 1.17512 1.43123 1.94260 1.74026 1.21253 1.49167 1.24230 0.99430 0.96264 0.96378 1.89559 1.15142 1.28396 1.94824 1.22204 0.87130 0.85555 0.95898 1.19581 0.94093 1.00397 0.93839 1.20696 0.98413 1.01409 0.92378 1.20994 0.94838 1.01873 0.97209 1.21151 0.94498 0.99640 0.98324 1.21182 1.00295 0.99658 0.92559 1.21013 0.93509 0.95613 0.98792 0.86415 0.90027 0.84065 0.83242 0.83471 0.83100 0.82067 0.82642 0.82023 0.81692 0.83353 0.85105 0.89823 0.87169 0.87138 0.87474 0.86488 0.86183 0.85799 0.85233 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 36. 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 -0.64 -12.94 16.60 -20.22 -0.34 -13.28 16 2 C 0.52 8.92 7.82 36.01 0.28 9.20 16 3 O -0.65 -13.72 17.98 -20.23 -0.36 -14.08 16 4 C -0.15 -1.09 1.62 -158.28 -0.26 -1.35 16 5 C -0.14 -0.19 7.27 -26.76 -0.19 -0.38 16 6 C 0.01 -0.04 2.07 -96.75 -0.20 -0.24 16 7 C 0.05 -0.58 5.67 -3.82 -0.02 -0.60 16 8 N -0.51 7.97 1.74 -115.06 -0.20 7.77 16 9 H 0.44 -6.02 8.50 -39.29 -0.33 -6.35 16 10 H 0.43 -7.48 8.52 -39.29 -0.33 -7.82 16 11 C 0.04 -0.63 5.17 -4.97 -0.03 -0.66 16 12 C -0.16 2.23 5.38 -104.29 -0.56 1.67 16 13 C -0.06 0.88 9.66 -39.63 -0.38 0.49 16 14 C -0.11 1.50 10.04 -39.49 -0.40 1.10 16 15 C -0.06 0.67 10.03 -39.63 -0.40 0.27 16 16 C -0.12 1.25 9.86 -39.25 -0.39 0.87 16 17 C 0.16 -1.65 8.80 -38.73 -0.34 -1.99 16 18 O -0.50 0.37 17.89 -57.73 -1.03 -0.66 16 19 O -0.56 1.37 16.81 -57.73 -0.97 0.40 16 20 C -0.12 -0.18 7.27 -28.62 -0.21 -0.39 16 21 O -0.36 0.65 10.70 -35.23 -0.38 0.28 16 22 C 0.15 0.66 3.28 -25.83 -0.08 0.58 16 23 C -0.08 -0.44 4.87 -104.62 -0.51 -0.95 16 24 C -0.11 -0.31 8.20 -39.58 -0.32 -0.63 16 25 C -0.13 -0.35 10.05 -39.58 -0.40 -0.75 16 26 C -0.12 -0.45 10.05 -39.58 -0.40 -0.85 16 27 C -0.12 -0.65 10.05 -39.58 -0.40 -1.05 16 28 C -0.07 -0.51 8.96 -39.58 -0.35 -0.86 16 29 H 0.12 0.22 7.89 -51.93 -0.41 -0.19 16 30 H 0.08 0.08 5.30 -51.93 -0.28 -0.19 16 31 H 0.14 -2.20 8.14 -51.93 -0.42 -2.62 16 32 H 0.15 -2.03 8.14 -51.93 -0.42 -2.46 16 33 H 0.15 -2.98 7.94 -51.93 -0.41 -3.40 16 34 H 0.15 -2.43 4.90 -51.93 -0.25 -2.69 16 35 H 0.16 -2.79 8.00 -52.48 -0.42 -3.21 16 36 H 0.16 -2.22 8.06 -52.48 -0.42 -2.64 16 37 H 0.16 -2.17 8.06 -52.48 -0.42 -2.59 16 38 H 0.17 -1.79 8.06 -52.49 -0.42 -2.22 16 39 H 0.33 -1.85 8.81 45.56 0.40 -1.45 16 40 H 0.32 -2.40 6.72 45.56 0.31 -2.09 16 41 H 0.08 0.11 8.10 -51.93 -0.42 -0.31 16 42 H 0.11 0.15 7.88 -51.93 -0.41 -0.26 16 43 H 0.11 0.61 8.09 -51.93 -0.42 0.19 16 44 H 0.11 -0.12 5.89 -52.49 -0.31 -0.43 16 45 H 0.12 -0.02 8.06 -52.49 -0.42 -0.44 16 46 H 0.12 0.20 8.06 -52.49 -0.42 -0.22 16 47 H 0.12 0.47 8.06 -52.49 -0.42 0.05 16 48 H 0.13 1.02 8.06 -52.49 -0.42 0.59 16 LS Contribution 397.07 15.07 5.98 5.98 Total: 0.00 -40.93 397.07 -9.95 -50.88 By element: Atomic # 1 Polarization: -33.66 SS G_CDS: -7.10 Total: -40.76 kcal Atomic # 6 Polarization: 9.03 SS G_CDS: -5.56 Total: 3.47 kcal Atomic # 7 Polarization: 7.97 SS G_CDS: -0.20 Total: 7.77 kcal Atomic # 8 Polarization: -24.26 SS G_CDS: -3.08 Total: -27.34 kcal Total LS contribution 5.98 Total: 5.98 kcal Total: -40.93 -9.95 -50.88 kcal The number of atoms in the molecule is 48 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. REAL300018574246.mol2 49 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 226.296 kcal (2) G-P(sol) polarization free energy of solvation -40.929 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 185.367 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.952 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -50.880 kcal (6) G-S(sol) free energy of system = (1) + (5) 175.416 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.72 seconds