Wall clock time and date at job start Mon Jan 13 2020 22:36:43 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 * 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 1.21919 * 1 3 3 O 1.21925 * 120.00416 * 2 1 4 4 C 1.50700 * 120.00173 * 180.02562 * 2 1 3 5 5 C 1.50701 * 110.43184 * 0.69969 * 4 2 1 6 6 O 1.21284 * 119.99934 * 237.46112 * 5 4 2 7 7 N 1.34781 * 120.00115 * 57.46187 * 5 4 2 8 8 C 1.46881 * 120.47868 * 180.02562 * 7 5 4 9 9 C 1.53328 * 108.76830 * 124.52785 * 8 7 5 10 10 C 1.52753 * 109.10660 * 52.53604 * 9 8 7 11 11 C 1.53412 * 113.48088 * 73.27284 * 10 9 8 12 12 C 1.53846 * 86.97399 * 139.83012 * 11 10 9 13 13 C 1.53000 * 113.60658 * 220.28189 * 12 11 10 14 Xx 1.56995 * 109.47160 * 184.99698 * 13 12 11 15 14 O 1.42004 * 120.00084 * 149.99739 * 14 13 12 16 15 O 1.42000 * 120.00515 * 330.00371 * 14 13 12 17 16 C 1.53398 * 113.52719 * 171.11298 * 10 9 8 18 17 C 1.52762 * 113.01024 * 302.23949 * 10 9 8 19 18 C 1.46881 * 120.47500 * 0.02562 * 7 5 4 20 19 C 1.54885 * 110.60170 * 123.31651 * 4 2 1 21 20 C 1.54890 * 102.74918 * 156.67940 * 20 4 2 22 21 C 1.54270 * 104.19468 * 322.05703 * 21 20 4 23 22 C 1.53872 * 106.59762 * 23.61060 * 22 21 20 24 23 H 1.09001 * 109.59459 * 4.74069 * 8 7 5 25 24 H 1.09006 * 109.58545 * 244.31001 * 8 7 5 26 25 H 1.09007 * 109.52940 * 292.64802 * 9 8 7 27 26 H 1.08995 * 109.59279 * 172.46375 * 9 8 7 28 27 H 1.09003 * 113.63106 * 25.31137 * 11 10 9 29 28 H 1.09005 * 113.71489 * 254.36154 * 11 10 9 30 29 H 1.08995 * 113.60265 * 89.40819 * 12 11 10 31 30 H 1.08993 * 109.47156 * 304.99889 * 13 12 11 32 31 H 1.09001 * 109.46996 * 64.99677 * 13 12 11 33 32 H 0.96699 * 114.00450 * 180.02562 * 15 14 13 34 33 H 0.96700 * 114.00532 * 179.97438 * 16 14 13 35 34 H 1.08999 * 113.63345 * 105.68747 * 17 10 9 36 35 H 1.09005 * 113.62684 * 334.73728 * 17 10 9 37 36 H 1.08994 * 109.53664 * 177.64455 * 18 10 9 38 37 H 1.09001 * 109.53294 * 297.86746 * 18 10 9 39 38 H 1.09002 * 109.59004 * 355.25183 * 19 7 5 40 39 H 1.09000 * 109.58895 * 115.68034 * 19 7 5 41 40 H 1.08995 * 110.75845 * 274.99404 * 20 4 2 42 41 H 1.09001 * 110.75892 * 38.36757 * 20 4 2 43 42 H 1.08997 * 110.49016 * 203.38262 * 21 20 4 44 43 H 1.09003 * 110.48842 * 80.73480 * 21 20 4 45 44 H 1.08996 * 110.03677 * 264.32375 * 22 21 20 46 45 H 1.09002 * 110.07327 * 142.91521 * 22 21 20 47 46 H 1.08999 * 110.03212 * 240.71283 * 23 22 21 48 47 H 1.09003 * 110.07266 * 119.30536 * 23 22 21 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 1.0559 0.0000 4 6 1.9727 -1.3051 -0.0006 5 6 1.0129 -2.4668 -0.0183 6 8 1.0528 -3.2999 0.8622 7 7 0.1101 -2.5799 -1.0127 8 6 -0.8307 -3.7075 -1.0401 9 6 -2.2599 -3.1561 -1.1057 10 6 -2.3623 -2.1693 -2.2671 11 6 -2.3637 -2.8445 -3.6446 12 6 -3.4373 -1.8217 -4.0545 13 6 -4.5537 -2.4167 -4.9151 14 8 -6.2078 -1.3834 -6.6200 15 8 -5.7094 -0.1246 -4.5667 16 6 -3.7983 -1.7181 -2.5625 17 6 -1.3704 -1.0127 -2.1572 18 6 0.0530 -1.5773 -2.0846 19 6 2.9349 -1.3783 -1.2121 20 6 3.9971 -2.4036 -0.7436 21 6 4.1901 -2.0904 0.7547 22 6 2.9029 -1.3920 1.2270 23 1 -0.7109 -4.3056 -0.1367 24 1 -0.6364 -4.3243 -1.9176 25 1 -2.4968 -2.6459 -0.1720 26 1 -2.9612 -3.9759 -1.2611 27 1 -2.7243 -3.8730 -3.6267 28 1 -1.4251 -2.7343 -4.1879 29 1 -3.0272 -0.9009 -4.4691 30 1 -4.1191 -2.9038 -5.7879 31 1 -5.1119 -3.1484 -4.3310 32 1 -6.7797 -0.6303 -6.8219 33 1 -6.3222 0.5252 -4.9374 34 1 -4.0130 -0.7011 -2.2345 35 1 -4.5555 -2.4352 -2.2454 36 1 -1.4629 -0.3688 -3.0317 37 1 -1.5802 -0.4370 -1.2557 38 1 0.7550 -0.7717 -1.8693 39 1 0.3096 -2.0440 -3.0356 40 1 2.4134 -1.7401 -2.0982 41 1 3.3924 -0.4073 -1.4014 42 1 4.9313 -2.2603 -1.2865 43 1 3.6298 -3.4212 -0.8764 44 1 5.0454 -1.4287 0.8907 45 1 4.3403 -3.0141 1.3136 46 1 3.1336 -0.3913 1.5923 47 1 2.4277 -1.9765 2.0149 There are 62 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 62 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=-1 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 REAL300009850826.mol2 48 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 22:36:43 Heat of formation + Delta-G solvation = -63.868474 kcal Electronic energy + Delta-G solvation = -30604.355157 eV Core-core repulsion = 26407.855132 eV Total energy + Delta-G solvation = -4196.500025 eV No. of doubly occupied orbitals = 62 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 311.196 amu Computer time = 1.69 seconds Orbital eigenvalues (eV) -41.01490 -39.75275 -37.21530 -36.14449 -35.26314 -32.50254 -31.82561 -31.51837 -30.99846 -30.83657 -28.73530 -28.09487 -27.56982 -26.27847 -23.82216 -23.11360 -21.54097 -20.60677 -19.97003 -19.64175 -18.32469 -17.34140 -16.01842 -15.87012 -15.50801 -15.23488 -14.97233 -14.75694 -14.47320 -14.19198 -14.14364 -13.75371 -13.66908 -13.50579 -13.25875 -12.98179 -12.84536 -12.73069 -12.51578 -12.23405 -12.06467 -11.71819 -11.53490 -11.51610 -11.31976 -10.95597 -10.75186 -10.66001 -10.50047 -10.34156 -10.17580 -10.11983 -10.01408 -9.82939 -9.76370 -9.62007 -8.90845 -8.61944 -8.02727 -7.73927 -7.58566 -7.17181 -5.01290 -1.37896 3.42923 3.53746 3.66652 3.71605 3.84599 4.01239 4.29341 4.47972 4.62358 4.91307 5.01948 5.13022 5.21289 5.24753 5.29322 5.29527 5.38604 5.43768 5.53797 5.62022 5.67491 5.73091 5.79900 5.89552 5.98269 6.05996 6.08185 6.11250 6.15501 6.17709 6.23073 6.29904 6.30496 6.41470 6.47797 6.49413 6.57886 6.68987 6.83804 6.97177 7.04866 7.09825 7.22558 7.79830 7.99469 8.08531 8.97954 10.36197 10.76344 Molecular weight = 311.20amu Principal moments of inertia in cm(-1) A = 0.023463 B = 0.003927 C = 0.003734 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1193.089459 B = 7128.316992 C = 7496.798673 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.678 6.678 2 C 0.512 3.488 3 O -0.682 6.682 4 C -0.157 4.157 5 C 0.561 3.439 6 O -0.568 6.568 7 N -0.595 5.595 8 C 0.114 3.886 9 C -0.114 4.114 10 C -0.068 4.068 11 C -0.099 4.099 12 C -0.170 4.170 13 C 0.391 3.609 14 O -0.759 6.759 15 O -0.697 6.697 16 C -0.118 4.118 17 C -0.112 4.112 18 C 0.124 3.876 19 C -0.100 4.100 20 C -0.123 4.123 21 C -0.116 4.116 22 C -0.093 4.093 23 H 0.087 0.913 24 H 0.056 0.944 25 H 0.077 0.923 26 H 0.068 0.932 27 H 0.093 0.907 28 H 0.095 0.905 29 H 0.141 0.859 30 H 0.135 0.865 31 H 0.135 0.865 32 H 0.322 0.678 33 H 0.326 0.674 34 H 0.089 0.911 35 H 0.087 0.913 36 H 0.063 0.937 37 H 0.115 0.885 38 H 0.104 0.896 39 H 0.042 0.958 40 H 0.060 0.940 41 H 0.082 0.918 42 H 0.060 0.940 43 H 0.057 0.943 44 H 0.058 0.942 45 H 0.056 0.944 46 H 0.071 0.929 47 H 0.069 0.931 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -1.972 -11.830 -7.491 14.141 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 -0.593 6.593 2 C 0.345 3.655 3 O -0.597 6.597 4 C -0.162 4.162 5 C 0.352 3.648 6 O -0.447 6.447 7 N -0.327 5.327 8 C -0.009 4.009 9 C -0.153 4.153 10 C -0.069 4.069 11 C -0.137 4.137 12 C -0.187 4.187 13 C 0.349 3.651 14 O -0.589 6.589 15 O -0.527 6.527 16 C -0.155 4.155 17 C -0.150 4.150 18 C 0.001 3.999 19 C -0.138 4.138 20 C -0.160 4.160 21 C -0.154 4.154 22 C -0.131 4.131 23 H 0.106 0.894 24 H 0.074 0.926 25 H 0.096 0.904 26 H 0.086 0.914 27 H 0.111 0.889 28 H 0.113 0.887 29 H 0.159 0.841 30 H 0.153 0.847 31 H 0.153 0.847 32 H 0.156 0.844 33 H 0.159 0.841 34 H 0.108 0.892 35 H 0.106 0.894 36 H 0.081 0.919 37 H 0.133 0.867 38 H 0.122 0.878 39 H 0.060 0.940 40 H 0.079 0.921 41 H 0.101 0.899 42 H 0.079 0.921 43 H 0.075 0.925 44 H 0.077 0.923 45 H 0.075 0.925 46 H 0.090 0.910 47 H 0.088 0.912 Dipole moment (debyes) X Y Z Total from point charges -1.194 -13.038 -6.557 14.643 hybrid contribution -1.083 1.013 -0.693 1.637 sum -2.277 -12.025 -7.251 14.226 Atomic orbital electron populations 1.90595 1.17008 1.89966 1.61776 1.17654 0.86148 0.84973 0.76682 1.90666 1.73918 1.32970 1.62136 1.23084 0.96638 0.99224 0.97283 1.20299 0.79985 0.85057 0.79456 1.90518 1.72936 1.43868 1.37410 1.47647 1.34144 1.24965 1.25991 1.21406 0.88190 0.89112 1.02171 1.21823 0.96794 0.97766 0.98877 1.21573 0.95938 0.96810 0.92532 1.23404 0.95704 0.96751 0.97792 1.24070 0.93914 1.03668 0.97085 1.32108 0.73924 0.62352 0.96710 1.93426 1.68982 1.41053 1.55406 1.93482 1.67030 1.43771 1.48418 1.23154 0.96450 1.04297 0.91581 1.21828 0.92862 0.95395 1.04891 1.21726 0.98732 0.91779 0.87693 1.22486 0.95531 0.99987 0.95765 1.22374 0.98545 0.98761 0.96338 1.22072 0.98079 0.99635 0.95625 1.21874 0.93732 1.00814 0.96714 0.89420 0.92614 0.90402 0.91373 0.88879 0.88650 0.84123 0.84747 0.84748 0.84443 0.84054 0.89244 0.89429 0.91876 0.86722 0.87813 0.94000 0.92134 0.89896 0.92130 0.92465 0.92331 0.92500 0.91034 0.91211 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -0.68 -20.33 12.62 -20.22 -0.26 -20.59 16 2 C 0.51 14.80 5.04 36.01 0.18 14.98 16 3 O -0.68 -22.03 17.12 -20.23 -0.35 -22.38 16 4 C -0.16 -3.70 0.47 -155.15 -0.07 -3.77 16 5 C 0.56 12.73 5.86 -10.98 -0.06 12.66 16 6 O -0.57 -13.76 14.83 5.55 0.08 -13.68 16 7 N -0.60 -11.18 2.75 -172.69 -0.47 -11.65 16 8 C 0.11 1.66 6.30 -3.66 -0.02 1.64 16 9 C -0.11 -1.40 5.25 -26.69 -0.14 -1.54 16 10 C -0.07 -0.77 0.75 -154.34 -0.12 -0.89 16 11 C -0.10 -0.66 6.41 -26.08 -0.17 -0.83 16 12 C -0.17 -1.32 3.12 -89.74 -0.28 -1.60 16 13 C 0.39 2.51 9.38 37.16 0.35 2.86 16 14 O -0.76 -13.79 17.78 -57.73 -1.03 -14.81 16 15 O -0.70 -12.24 17.00 -57.73 -0.98 -13.22 16 16 C -0.12 -1.20 6.70 -26.08 -0.17 -1.37 16 17 C -0.11 -1.81 4.88 -26.70 -0.13 -1.94 16 18 C 0.12 2.17 3.75 -3.68 -0.01 2.16 16 19 C -0.10 -1.98 5.02 -24.74 -0.12 -2.10 16 20 C -0.12 -2.09 6.61 -25.07 -0.17 -2.25 16 21 C -0.12 -2.10 6.80 -25.61 -0.17 -2.28 16 22 C -0.09 -2.09 5.70 -25.61 -0.15 -2.24 16 23 H 0.09 1.42 6.98 -51.93 -0.36 1.06 16 24 H 0.06 0.64 8.05 -51.93 -0.42 0.23 16 25 H 0.08 1.20 8.14 -51.93 -0.42 0.77 16 26 H 0.07 0.59 8.12 -51.93 -0.42 0.17 16 27 H 0.09 0.33 8.03 -51.93 -0.42 -0.08 16 28 H 0.10 0.62 7.33 -51.93 -0.38 0.24 16 29 H 0.14 1.36 7.60 -51.93 -0.39 0.97 16 30 H 0.13 0.38 8.14 -51.93 -0.42 -0.04 16 31 H 0.13 0.36 7.84 -51.93 -0.41 -0.04 16 32 H 0.32 5.30 8.90 45.56 0.41 5.71 16 33 H 0.33 5.23 8.90 45.56 0.41 5.63 16 34 H 0.09 1.19 8.09 -51.93 -0.42 0.77 16 35 H 0.09 0.71 7.85 -51.93 -0.41 0.30 16 36 H 0.06 0.92 7.30 -51.93 -0.38 0.55 16 37 H 0.11 2.45 5.95 -51.93 -0.31 2.14 16 38 H 0.10 2.25 3.48 -51.93 -0.18 2.07 16 39 H 0.04 0.59 7.42 -51.93 -0.39 0.20 16 40 H 0.06 1.08 6.08 -51.93 -0.32 0.77 16 41 H 0.08 1.74 7.74 -51.93 -0.40 1.34 16 42 H 0.06 0.87 8.14 -51.93 -0.42 0.45 16 43 H 0.06 0.96 8.14 -51.93 -0.42 0.54 16 44 H 0.06 0.96 8.14 -51.93 -0.42 0.54 16 45 H 0.06 0.95 8.14 -51.93 -0.42 0.53 16 46 H 0.07 1.70 7.52 -51.93 -0.39 1.31 16 47 H 0.07 1.61 6.89 -51.93 -0.36 1.26 16 LS Contribution 353.08 15.07 5.32 5.32 Total: -1.00 -43.15 353.08 -7.02 -50.17 By element: Atomic # 1 Polarization: 35.43 SS G_CDS: -8.08 Total: 27.36 kcal Atomic # 6 Polarization: 14.74 SS G_CDS: -1.26 Total: 13.48 kcal Atomic # 7 Polarization: -11.18 SS G_CDS: -0.47 Total: -11.65 kcal Atomic # 8 Polarization: -82.15 SS G_CDS: -2.53 Total: -84.68 kcal Total LS contribution 5.32 Total: 5.32 kcal Total: -43.15 -7.02 -50.17 kcal The number of atoms in the molecule is 47 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. REAL300009850826.mol2 48 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 -13.698 kcal (2) G-P(sol) polarization free energy of solvation -43.152 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -56.850 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.018 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -50.170 kcal (6) G-S(sol) free energy of system = (1) + (5) -63.868 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.69 seconds