Wall clock time and date at job start Mon Jan 13 2020 19:51:13 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= -1 * AM1 - THE AM1 HAMILTONIAN TO BE USED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 1.21574 * 1 3 3 C 1.47714 * 119.99951 * 2 1 4 4 C 1.39289 * 120.10487 * 133.33903 * 3 2 1 5 5 C 1.39150 * 119.75447 * 179.72153 * 4 3 2 6 Xx 1.56997 * 120.01030 * 180.27232 * 5 4 3 7 6 O 1.42009 * 119.99843 * 180.30277 * 6 5 4 8 7 O 1.41997 * 120.00406 * 0.29805 * 6 5 4 9 8 C 1.39613 * 119.97302 * 0.57417 * 5 4 3 10 9 C 1.37893 * 120.21540 * 359.69893 * 9 5 4 11 10 C 1.38487 * 120.24684 * 0.02562 * 10 9 5 12 11 F 1.35099 * 119.99194 * 180.02562 * 11 10 9 13 12 N 1.34782 * 119.99717 * 179.97438 * 2 1 3 14 13 C 1.46919 * 120.63069 * 354.86015 * 13 2 1 15 14 C 1.53195 * 108.77884 * 126.36899 * 14 13 2 16 15 C 1.53035 * 109.31181 * 54.62887 * 15 14 13 17 16 C 1.53001 * 109.44635 * 178.62459 * 16 15 14 18 17 C 1.50703 * 109.46849 * 295.06012 * 17 16 15 19 18 N 1.32100 * 126.53715 * 269.68403 * 18 17 16 20 19 N 1.28940 * 107.64551 * 179.87821 * 19 18 17 21 20 N 1.28787 * 108.88744 * 0.39534 * 20 19 18 22 21 N 1.28936 * 108.89742 * 359.75656 * 21 20 19 23 22 C 1.53042 * 109.54024 * 298.63677 * 16 15 14 24 23 C 1.46925 * 120.62636 * 174.82813 * 13 2 1 25 24 H 1.08000 * 120.12328 * 359.97438 * 4 3 2 26 25 H 0.96688 * 113.99961 * 180.02562 * 7 6 5 27 26 H 0.96699 * 113.99898 * 179.97438 * 8 6 5 28 27 H 1.08000 * 119.89447 * 179.67811 * 9 5 4 29 28 H 1.08004 * 119.87923 * 179.97438 * 10 9 5 30 29 H 1.09004 * 109.58554 * 246.15197 * 14 13 2 31 30 H 1.09003 * 109.59301 * 6.57342 * 14 13 2 32 31 H 1.08996 * 109.49890 * 174.58578 * 15 14 13 33 32 H 1.08996 * 109.49146 * 294.67886 * 15 14 13 34 33 H 1.09004 * 109.45747 * 58.66058 * 16 15 14 35 34 H 1.08993 * 109.47308 * 55.06328 * 17 16 15 36 35 H 1.09003 * 109.46786 * 175.06381 * 17 16 15 37 36 H 1.08994 * 109.49436 * 301.41327 * 23 16 15 38 37 H 1.09004 * 109.49708 * 181.31629 * 23 16 15 39 38 H 1.08994 * 109.59118 * 353.42722 * 24 13 2 40 39 H 1.08999 * 109.58006 * 113.84914 * 24 13 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 1.2157 0.0000 0.0000 3 6 1.9543 1.2792 0.0000 4 6 3.0198 1.4708 0.8764 5 6 3.7142 2.6766 0.8662 6 8 5.6246 4.1297 1.8408 7 8 5.3067 1.8627 2.7403 8 6 3.3340 3.6930 -0.0122 9 6 2.2753 3.5043 -0.8754 10 6 1.5816 2.3057 -0.8768 11 9 0.5455 2.1261 -1.7250 12 7 1.8896 -1.1673 0.0005 13 6 1.1734 -2.4450 0.1143 14 6 1.5903 -3.3495 -1.0497 15 6 3.1148 -3.4827 -1.0662 16 6 3.5325 -4.4130 -2.2068 17 6 3.0123 -5.8017 -1.9384 18 7 3.6384 -6.7632 -1.2838 19 7 2.8632 -7.7934 -1.2667 20 7 1.7768 -7.5081 -1.8968 21 7 1.8455 -6.2914 -2.3180 22 6 3.7468 -2.1045 -1.2749 23 6 3.3543 -1.1860 -0.1134 24 1 3.3086 0.6848 1.5585 25 1 6.3504 4.1711 2.4782 26 1 6.0587 2.0906 3.3038 27 1 3.8705 4.6303 -0.0154 28 1 1.9856 4.2944 -1.5523 29 1 1.4292 -2.9244 1.0593 30 1 0.0989 -2.2668 0.0719 31 1 1.1404 -4.3343 -0.9244 32 1 1.2532 -2.9118 -1.9892 33 1 3.4534 -3.8975 -0.1167 34 1 3.1189 -4.0452 -3.1457 35 1 4.6201 -4.4392 -2.2744 36 1 3.3893 -1.6787 -2.2124 37 1 4.8318 -2.2034 -1.3099 38 1 3.7188 -0.1771 -0.3061 39 1 3.7880 -1.5627 0.8129 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300019875933.mol2 40 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 19:51:13 Heat of formation + Delta-G solvation = 76.730474 kcal Electronic energy + Delta-G solvation = -28883.101161 eV Core-core repulsion = 24397.075405 eV Total energy + Delta-G solvation = -4486.025756 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 321.138 amu Computer time = 1.04 seconds Orbital eigenvalues (eV) -50.45794 -43.32869 -42.00019 -40.19706 -38.89741 -35.71057 -33.69425 -33.21837 -32.83847 -32.62923 -32.23659 -31.87668 -31.65407 -28.86892 -26.20504 -24.75895 -24.49108 -23.67911 -22.89588 -22.07666 -21.23272 -20.48094 -19.08252 -18.66134 -18.16622 -17.45319 -17.00047 -16.44921 -16.34509 -16.19611 -16.03425 -15.75128 -15.46864 -15.31259 -15.26622 -15.13703 -14.82956 -14.69805 -14.53566 -14.41418 -14.24727 -13.71646 -13.36223 -13.16867 -13.07367 -12.33067 -12.18118 -12.10654 -11.73325 -11.44605 -11.39034 -11.36924 -11.27453 -11.16335 -10.87236 -10.66487 -10.64568 -10.62062 -10.20349 -9.98244 -9.79283 -6.56746 -3.13181 -1.07940 -0.84305 1.09324 1.47173 1.72100 2.17559 2.24616 2.36977 2.57646 2.78165 3.02664 3.13981 3.56184 3.61594 3.73602 3.76655 3.95421 4.05591 4.08713 4.15646 4.21273 4.28503 4.32235 4.42363 4.53155 4.54805 4.63093 4.66832 4.76850 4.84238 4.84506 4.99767 5.02822 5.10770 5.33939 5.41045 5.54259 5.68145 6.03210 6.05650 6.35162 6.38948 6.57617 6.66589 9.07762 Molecular weight = 321.14amu Principal moments of inertia in cm(-1) A = 0.017044 B = 0.003366 C = 0.003018 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1642.420142 B = 8315.486443 C = 9276.605803 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.550 6.550 2 C 0.562 3.438 3 C -0.126 4.126 4 C -0.049 4.049 5 C 0.310 3.690 6 O -0.706 6.706 7 O -0.721 6.721 8 C -0.031 4.031 9 C -0.070 4.070 10 C 0.170 3.830 11 F -0.105 7.105 12 N -0.591 5.591 13 C 0.121 3.879 14 C -0.116 4.116 15 C -0.071 4.071 16 C 0.002 3.998 17 C 0.070 3.930 18 N -0.412 5.412 19 N -0.226 5.226 20 N -0.226 5.226 21 N -0.403 5.403 22 C -0.118 4.118 23 C 0.095 3.905 24 H 0.183 0.817 25 H 0.341 0.659 26 H 0.339 0.661 27 H 0.211 0.789 28 H 0.239 0.761 29 H 0.075 0.925 30 H 0.085 0.915 31 H 0.045 0.955 32 H 0.067 0.933 33 H 0.057 0.943 34 H 0.080 0.920 35 H 0.086 0.914 36 H 0.081 0.919 37 H 0.104 0.896 38 H 0.110 0.890 39 H 0.088 0.912 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.814 31.127 0.092 31.180 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 -0.429 6.429 2 C 0.350 3.650 3 C -0.131 4.131 4 C -0.068 4.068 5 C 0.301 3.699 6 O -0.538 6.538 7 O -0.552 6.552 8 C -0.049 4.049 9 C -0.087 4.087 10 C 0.150 3.850 11 F -0.083 7.083 12 N -0.322 5.322 13 C -0.001 4.001 14 C -0.154 4.154 15 C -0.091 4.091 16 C -0.038 4.038 17 C -0.213 4.213 18 N -0.276 5.276 19 N -0.218 5.218 20 N -0.218 5.218 21 N -0.267 5.267 22 C -0.156 4.156 23 C -0.027 4.027 24 H 0.200 0.800 25 H 0.177 0.823 26 H 0.175 0.825 27 H 0.228 0.772 28 H 0.255 0.745 29 H 0.094 0.906 30 H 0.103 0.897 31 H 0.063 0.937 32 H 0.085 0.915 33 H 0.076 0.924 34 H 0.098 0.902 35 H 0.105 0.895 36 H 0.100 0.900 37 H 0.122 0.878 38 H 0.128 0.872 39 H 0.106 0.894 Dipole moment (debyes) X Y Z Total from point charges -0.412 29.812 -0.692 29.823 hybrid contribution 1.736 -0.179 1.497 2.299 sum 1.324 29.633 0.805 29.674 Atomic orbital electron populations 1.90877 1.14048 1.86857 1.51079 1.17940 0.86572 0.83384 0.77142 1.19514 0.96908 0.96487 1.00163 1.21313 0.89883 0.97421 0.98136 1.28227 0.67344 0.95210 0.79102 1.93391 1.54471 1.45004 1.60923 1.93423 1.53516 1.45246 1.62996 1.21927 0.93950 1.00737 0.88237 1.21564 0.91178 0.97076 0.98875 1.18193 0.85660 0.93383 0.87809 1.91689 1.54305 1.95398 1.66879 1.48141 1.08778 1.05193 1.70091 1.21588 0.97689 0.82227 0.98635 1.21778 0.96545 0.98560 0.98526 1.21000 0.94675 0.95541 0.97859 1.19727 1.00362 0.84593 0.99133 1.26246 0.91874 1.00194 1.02982 1.74553 1.29892 0.99332 1.23854 1.77890 1.00265 1.22487 1.21114 1.77889 1.19692 1.08985 1.15221 1.74568 1.21696 1.04653 1.25783 1.21937 1.02440 0.92449 0.98785 1.22311 0.77489 1.02391 1.00469 0.80036 0.82312 0.82536 0.77188 0.74461 0.90645 0.89657 0.93672 0.91472 0.92448 0.90174 0.89510 0.90004 0.87753 0.87234 0.89376 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 16. 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 -0.55 -16.22 15.95 -3.95 -0.06 -16.28 16 2 C 0.56 12.19 7.05 86.75 0.61 12.81 16 3 C -0.13 -1.66 4.91 -20.08 -0.10 -1.75 16 4 C -0.05 -0.60 7.17 22.74 0.16 -0.44 16 5 C 0.31 3.78 9.79 22.82 0.22 4.00 16 6 O -0.71 -18.53 17.23 -127.47 -2.20 -20.73 16 7 O -0.72 -21.31 17.23 -127.47 -2.20 -23.50 16 8 C -0.03 -0.09 9.74 22.52 0.22 0.13 16 9 C -0.07 0.05 10.00 22.25 0.22 0.27 16 10 C 0.17 1.40 7.26 22.77 0.17 1.57 16 11 F -0.10 -1.41 16.42 44.97 0.74 -0.67 16 12 N -0.59 -12.71 2.97 -822.46 -2.44 -15.15 16 13 C 0.12 3.28 6.44 86.36 0.56 3.84 16 14 C -0.12 -3.74 5.19 30.67 0.16 -3.58 16 15 C -0.07 -2.12 2.14 -10.77 -0.02 -2.14 16 16 C 0.00 0.09 5.32 29.85 0.16 0.25 16 17 C 0.07 3.70 6.81 138.59 0.94 4.64 16 18 N -0.41 -24.44 12.43 -51.29 -0.64 -25.08 16 19 N -0.23 -14.42 13.47 37.02 0.50 -13.92 16 20 N -0.23 -14.39 13.47 37.02 0.50 -13.89 16 21 N -0.40 -23.62 11.71 -51.29 -0.60 -24.22 16 22 C -0.12 -2.24 5.36 30.67 0.16 -2.08 16 23 C 0.09 1.55 5.16 86.36 0.45 1.99 16 24 H 0.18 2.57 6.86 -2.91 -0.02 2.55 16 25 H 0.34 7.73 8.90 -74.07 -0.66 7.07 16 26 H 0.34 8.59 8.90 -74.06 -0.66 7.93 16 27 H 0.21 -0.01 7.76 -2.91 -0.02 -0.04 16 28 H 0.24 -2.31 8.06 -2.91 -0.02 -2.33 16 29 H 0.08 2.01 8.14 -2.38 -0.02 1.99 16 30 H 0.09 2.50 7.00 -2.39 -0.02 2.48 16 31 H 0.04 1.89 6.77 -2.39 -0.02 1.87 16 32 H 0.07 2.13 8.14 -2.39 -0.02 2.11 16 33 H 0.06 1.92 8.14 -2.38 -0.02 1.90 16 34 H 0.08 2.74 8.14 -2.39 -0.02 2.73 16 35 H 0.09 2.89 8.14 -2.39 -0.02 2.87 16 36 H 0.08 1.42 8.14 -2.39 -0.02 1.40 16 37 H 0.10 1.61 8.14 -2.38 -0.02 1.59 16 38 H 0.11 1.21 5.02 -2.39 -0.01 1.20 16 39 H 0.09 1.40 8.14 -2.39 -0.02 1.38 16 Total: -1.00 -93.16 337.63 -4.08 -97.24 By element: Atomic # 1 Polarization: 38.29 SS G_CDS: -1.59 Total: 36.70 kcal Atomic # 6 Polarization: 15.60 SS G_CDS: 3.91 Total: 19.51 kcal Atomic # 7 Polarization: -89.58 SS G_CDS: -2.69 Total: -92.27 kcal Atomic # 8 Polarization: -56.05 SS G_CDS: -4.46 Total: -60.51 kcal Atomic # 9 Polarization: -1.41 SS G_CDS: 0.74 Total: -0.67 kcal Total: -93.16 -4.08 -97.24 kcal The number of atoms in the molecule is 39 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. REAL300019875933.mol2 40 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 173.969 kcal (2) G-P(sol) polarization free energy of solvation -93.162 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 80.807 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.077 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -97.239 kcal (6) G-S(sol) free energy of system = (1) + (5) 76.730 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.04 seconds