Wall clock time and date at job start Mon Jan 13 2020 19:54:06 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 1.21280 * 1 3 3 C 1.50698 * 119.99912 * 2 1 4 4 C 1.53001 * 109.47438 * 359.97438 * 3 2 1 5 5 C 1.50698 * 109.47438 * 179.97438 * 4 3 2 6 6 C 1.38064 * 120.14206 * 265.00129 * 5 4 3 7 7 C 1.38395 * 120.05345 * 179.97438 * 6 5 4 8 8 C 1.38372 * 120.38094 * 359.97438 * 7 6 5 9 9 C 1.37972 * 120.07474 * 359.97438 * 8 7 6 10 10 C 1.39087 * 120.14047 * 84.72434 * 5 4 3 11 Xx 1.57029 * 132.97500 * 0.58989 * 10 5 4 12 11 O 1.41997 * 126.47852 * 359.40655 * 11 10 5 13 12 O 1.42107 * 107.04286 * 179.59491 * 11 10 5 14 13 C 1.42660 * 108.78450 * 359.81799 * 13 11 10 15 14 N 1.34777 * 120.00172 * 179.97438 * 2 1 3 16 15 C 1.46928 * 120.63052 * 0.02562 * 15 2 1 17 16 C 1.53187 * 108.77623 * 126.36901 * 16 15 2 18 17 C 1.53036 * 109.33909 * 54.61900 * 17 16 15 19 18 C 1.52999 * 109.46209 * 178.63045 * 18 17 16 20 19 C 1.50708 * 109.47341 * 185.00160 * 19 18 17 21 20 N 1.32103 * 126.53260 * 269.69007 * 20 19 18 22 21 N 1.28942 * 107.64043 * 179.87059 * 21 20 19 23 22 N 1.28784 * 108.88928 * 0.39766 * 22 21 20 24 23 N 1.28936 * 108.89830 * 359.74793 * 23 22 21 25 24 C 1.53042 * 109.54058 * 298.68652 * 18 17 16 26 25 C 1.46927 * 120.63332 * 179.97438 * 15 2 1 27 26 H 1.09010 * 109.47401 * 120.00206 * 3 2 1 28 27 H 1.09002 * 109.47305 * 239.99446 * 3 2 1 29 28 H 1.08999 * 109.46631 * 300.00370 * 4 3 2 30 29 H 1.09007 * 109.46924 * 59.99881 * 4 3 2 31 30 H 1.07996 * 119.97629 * 359.97438 * 6 5 4 32 31 H 1.07998 * 119.81223 * 180.02562 * 7 6 5 33 32 H 1.08004 * 119.96049 * 180.02562 * 8 7 6 34 33 H 0.96694 * 114.00408 * 180.19823 * 12 11 10 35 34 H 1.09007 * 109.50368 * 240.01293 * 14 13 11 36 35 H 1.08998 * 109.47404 * 119.96230 * 14 13 11 37 36 H 1.09000 * 109.58414 * 6.58067 * 16 15 2 38 37 H 1.09005 * 109.70435 * 246.23171 * 16 15 2 39 38 H 1.09002 * 109.49796 * 174.58834 * 17 16 15 40 39 H 1.09000 * 109.49812 * 294.65558 * 17 16 15 41 40 H 1.08998 * 109.46343 * 58.67009 * 18 17 16 42 41 H 1.09000 * 109.47164 * 304.99969 * 19 18 17 43 42 H 1.09003 * 109.47042 * 65.00149 * 19 18 17 44 43 H 1.09003 * 109.46473 * 301.36154 * 25 18 17 45 44 H 1.09000 * 109.52301 * 181.30261 * 25 18 17 46 45 H 1.08999 * 109.58621 * 353.42243 * 26 15 2 47 46 H 1.09005 * 109.58884 * 113.83819 * 26 15 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 1.2128 0.0000 0.0000 3 6 1.9663 1.3051 0.0000 4 6 0.9721 2.4681 -0.0006 5 6 1.7255 3.7732 0.0000 6 6 1.9812 4.4255 1.1896 7 6 2.6738 5.6237 1.1881 8 6 3.1147 6.1756 -0.0017 9 6 2.8659 5.5321 -1.1965 10 6 2.1714 4.3228 -1.1974 11 8 1.4211 2.6856 -3.1698 12 8 2.7044 4.8511 -3.4843 13 6 3.2062 5.8715 -2.6228 14 7 1.8867 -1.1672 0.0005 15 6 1.1662 -2.4477 0.0005 16 6 1.6743 -3.2994 -1.1669 17 6 3.1957 -3.4344 -1.0712 18 6 3.7026 -4.3129 -2.2167 19 6 5.1824 -4.5471 -2.0533 20 7 6.1556 -3.8044 -2.5497 21 7 7.2744 -4.3326 -2.1864 22 7 7.0304 -5.3857 -1.4863 23 7 5.7535 -5.5374 -1.3912 24 6 3.8395 -2.0492 -1.1668 25 6 3.3559 -1.1834 0.0000 26 1 2.5930 1.3629 0.8900 27 1 2.5930 1.3628 -0.8899 28 1 0.3458 2.4100 -0.8908 29 1 0.3450 2.4105 0.8892 30 1 1.6405 4.0005 2.1221 31 1 2.8720 6.1304 2.1210 32 1 3.6550 7.1108 0.0051 33 1 1.4573 2.5794 -4.1302 34 1 2.7535 6.8270 -2.8882 35 1 4.2887 5.9392 -2.7317 36 1 0.0980 -2.2658 -0.1176 37 1 1.3460 -2.9706 0.9399 38 1 1.2178 -4.2881 -1.1217 39 1 1.4103 -2.8195 -2.1093 40 1 3.4605 -3.8922 -0.1182 41 1 3.1795 -5.2690 -2.2001 42 1 3.5166 -3.8133 -3.1675 43 1 3.5555 -1.5809 -2.1093 44 1 4.9241 -2.1478 -1.1219 45 1 3.7325 -0.1674 -0.1185 46 1 3.7171 -1.6018 0.9395 There are 66 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 66 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 REAL300019878767.mol2 47 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 19:54:06 Heat of formation + Delta-G solvation = 143.087019 kcal Electronic energy + Delta-G solvation = -31664.397534 eV Core-core repulsion = 27211.401810 eV Total energy + Delta-G solvation = -4452.995723 eV No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 343.178 amu Computer time = 2.56 seconds Orbital eigenvalues (eV) -41.00238 -40.62362 -40.04933 -37.66619 -35.71861 -34.34365 -34.07419 -32.33764 -31.52566 -31.14741 -30.47759 -30.20920 -29.96200 -27.12754 -26.02965 -25.32205 -23.31356 -23.00552 -22.22871 -21.25626 -20.56587 -20.27094 -19.20422 -18.80110 -17.42835 -16.71296 -16.62758 -15.94839 -15.65812 -15.22549 -15.17791 -14.78944 -14.44437 -14.36232 -14.22851 -14.12992 -13.92534 -13.79716 -13.66565 -13.43693 -13.10348 -13.01114 -12.95447 -12.68900 -12.33707 -12.09830 -11.87661 -11.58418 -11.51082 -11.40480 -11.05493 -10.79351 -10.68019 -10.32750 -10.13825 -10.12295 -9.97124 -9.78782 -9.70272 -9.32958 -9.03181 -8.82082 -8.60486 -8.25766 -8.24420 -7.53214 -5.80021 -2.20064 0.13209 0.19826 2.55991 2.58875 2.97907 3.56664 3.67806 3.91526 4.11916 4.21159 4.38326 4.39496 4.62162 4.62592 4.68089 4.77096 4.89303 4.93964 5.08119 5.13408 5.17718 5.20942 5.21313 5.25082 5.27406 5.35923 5.40574 5.42532 5.56885 5.61576 5.62660 5.68362 5.79876 5.82393 5.92577 6.01471 6.07094 6.20342 6.23125 6.31287 6.34304 6.46984 6.52390 6.78590 6.81903 7.11278 7.39685 7.62272 8.09580 8.12743 8.20835 8.69797 11.45547 Molecular weight = 343.18amu Principal moments of inertia in cm(-1) A = 0.011976 B = 0.002722 C = 0.002492 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2337.387252 B =10284.421334 C =11234.598332 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.549 6.549 2 C 0.520 3.480 3 C -0.137 4.137 4 C -0.067 4.067 5 C -0.079 4.079 6 C -0.086 4.086 7 C -0.097 4.097 8 C -0.104 4.104 9 C -0.077 4.077 10 C 0.256 3.744 11 O -0.535 6.535 12 O -0.460 6.460 13 C 0.090 3.910 14 N -0.606 5.606 15 C 0.113 3.887 16 C -0.128 4.128 17 C -0.075 4.075 18 C 0.003 3.997 19 C 0.058 3.942 20 N -0.388 5.388 21 N -0.202 5.202 22 N -0.202 5.202 23 N -0.392 5.392 24 C -0.125 4.125 25 C 0.106 3.894 26 H 0.095 0.905 27 H 0.102 0.898 28 H 0.100 0.900 29 H 0.093 0.907 30 H 0.163 0.837 31 H 0.152 0.848 32 H 0.160 0.840 33 H 0.356 0.644 34 H 0.068 0.932 35 H 0.070 0.930 36 H 0.089 0.911 37 H 0.066 0.934 38 H 0.075 0.925 39 H 0.066 0.934 40 H 0.070 0.930 41 H 0.066 0.934 42 H 0.065 0.935 43 H 0.065 0.935 44 H 0.088 0.912 45 H 0.081 0.919 46 H 0.069 0.931 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -12.896 24.793 10.611 29.893 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 -0.428 6.428 2 C 0.308 3.692 3 C -0.177 4.177 4 C -0.105 4.105 5 C -0.079 4.079 6 C -0.104 4.104 7 C -0.115 4.115 8 C -0.122 4.122 9 C -0.077 4.077 10 C 0.241 3.759 11 O -0.368 6.368 12 O -0.399 6.399 13 C 0.009 3.991 14 N -0.339 5.339 15 C -0.009 4.009 16 C -0.166 4.166 17 C -0.095 4.095 18 C -0.038 4.038 19 C -0.224 4.224 20 N -0.253 5.253 21 N -0.193 5.193 22 N -0.193 5.193 23 N -0.257 5.257 24 C -0.163 4.163 25 C -0.016 4.016 26 H 0.114 0.886 27 H 0.120 0.880 28 H 0.119 0.881 29 H 0.112 0.888 30 H 0.180 0.820 31 H 0.170 0.830 32 H 0.178 0.822 33 H 0.193 0.807 34 H 0.086 0.914 35 H 0.087 0.913 36 H 0.108 0.892 37 H 0.085 0.915 38 H 0.094 0.906 39 H 0.085 0.915 40 H 0.089 0.911 41 H 0.085 0.915 42 H 0.084 0.916 43 H 0.084 0.916 44 H 0.106 0.894 45 H 0.100 0.900 46 H 0.087 0.913 Dipole moment (debyes) X Y Z Total from point charges -12.511 24.539 11.217 29.741 hybrid contribution -0.622 -0.222 -1.243 1.407 sum -13.133 24.317 9.974 29.382 Atomic orbital electron populations 1.90672 1.13881 1.87416 1.50817 1.20393 0.87796 0.85218 0.75746 1.21685 0.99096 0.91796 1.05074 1.20450 0.96723 0.86985 1.06294 1.20645 0.99813 1.00030 0.87405 1.21229 0.99353 0.95036 0.94743 1.21493 0.95876 0.95115 0.99020 1.21082 1.00888 1.01068 0.89178 1.23333 0.96255 0.89804 0.98350 1.30725 1.00823 0.85343 0.59032 1.93479 1.78929 1.38306 1.26074 1.94975 1.78104 1.37903 1.28955 1.20589 0.98967 0.94839 0.84728 1.48162 1.07393 1.05856 1.72526 1.21608 0.97517 0.83081 0.98726 1.21984 0.96317 0.99885 0.98460 1.21040 0.93173 0.95466 0.99836 1.19420 0.88210 0.98692 0.97490 1.25186 0.97154 0.95607 1.04444 1.74610 0.96036 1.29165 1.25488 1.77929 1.20110 1.06693 1.14602 1.77924 1.07679 1.15042 1.18689 1.74603 1.02028 1.25038 1.24028 1.21919 1.02260 0.94804 0.97351 1.21873 0.78497 1.01314 0.99945 0.88629 0.87962 0.88127 0.88823 0.82007 0.83045 0.82248 0.80687 0.91437 0.91267 0.89217 0.91534 0.90601 0.91521 0.91114 0.91528 0.91641 0.91579 0.89352 0.90036 0.91256 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 28. 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 -9.02 15.40 5.56 0.09 -8.93 16 2 C 0.52 7.10 7.70 -10.99 -0.08 7.01 16 3 C -0.14 -1.42 4.03 -27.88 -0.11 -1.53 16 4 C -0.07 -0.64 4.62 -27.88 -0.13 -0.76 16 5 C -0.08 -0.60 5.16 -104.37 -0.54 -1.14 16 6 C -0.09 -0.35 9.68 -39.59 -0.38 -0.74 16 7 C -0.10 -0.27 10.04 -39.47 -0.40 -0.67 16 8 C -0.10 -0.42 10.04 -39.63 -0.40 -0.82 16 9 C -0.08 -0.61 6.31 -104.35 -0.66 -1.26 16 10 C 0.26 2.62 9.97 -38.81 -0.39 2.24 16 11 O -0.53 -8.57 17.75 -56.57 -1.00 -9.57 16 12 O -0.46 -7.29 15.05 -56.57 -0.85 -8.14 16 13 C 0.09 0.92 7.74 35.91 0.28 1.20 16 14 N -0.61 -8.20 2.97 -172.80 -0.51 -8.71 16 15 C 0.11 1.50 6.43 -3.71 -0.02 1.48 16 16 C -0.13 -1.80 5.36 -26.62 -0.14 -1.95 16 17 C -0.08 -1.30 2.14 -90.58 -0.19 -1.50 16 18 C 0.00 0.06 5.32 -27.88 -0.15 -0.09 16 19 C 0.06 1.59 6.81 -156.72 -1.07 0.53 16 20 N -0.39 -11.51 11.73 32.44 0.38 -11.13 16 21 N -0.20 -6.40 13.47 60.35 0.81 -5.59 16 22 N -0.20 -6.43 13.47 60.35 0.81 -5.62 16 23 N -0.39 -11.82 12.43 32.44 0.40 -11.42 16 24 C -0.13 -2.13 5.19 -26.64 -0.14 -2.27 16 25 C 0.11 1.42 6.34 -3.74 -0.02 1.40 16 26 H 0.10 0.73 7.94 -51.92 -0.41 0.32 16 27 H 0.10 1.19 7.69 -51.93 -0.40 0.79 16 28 H 0.10 1.26 7.30 -51.93 -0.38 0.88 16 29 H 0.09 0.75 8.01 -51.93 -0.42 0.33 16 30 H 0.16 0.26 8.06 -52.49 -0.42 -0.16 16 31 H 0.15 -0.03 8.06 -52.49 -0.42 -0.45 16 32 H 0.16 0.18 8.06 -52.48 -0.42 -0.24 16 33 H 0.36 4.85 9.30 45.56 0.42 5.27 16 34 H 0.07 0.57 8.14 -51.93 -0.42 0.14 16 35 H 0.07 0.62 8.14 -51.93 -0.42 0.19 16 36 H 0.09 1.23 7.00 -51.93 -0.36 0.86 16 37 H 0.07 0.82 8.14 -51.93 -0.42 0.40 16 38 H 0.08 0.96 8.14 -51.93 -0.42 0.54 16 39 H 0.07 0.97 8.14 -51.93 -0.42 0.55 16 40 H 0.07 1.31 8.14 -51.93 -0.42 0.89 16 41 H 0.07 1.30 8.14 -51.93 -0.42 0.88 16 42 H 0.06 1.31 8.14 -51.93 -0.42 0.89 16 43 H 0.07 1.15 8.14 -51.93 -0.42 0.72 16 44 H 0.09 1.83 6.79 -51.93 -0.35 1.48 16 45 H 0.08 0.93 5.93 -51.93 -0.31 0.62 16 46 H 0.07 0.89 8.14 -51.93 -0.42 0.47 16 LS Contribution 380.71 15.07 5.74 5.74 Total: -1.00 -40.50 380.71 -6.39 -46.89 By element: Atomic # 1 Polarization: 23.07 SS G_CDS: -7.70 Total: 15.37 kcal Atomic # 6 Polarization: 5.66 SS G_CDS: -4.55 Total: 1.12 kcal Atomic # 7 Polarization: -44.36 SS G_CDS: 1.90 Total: -42.46 kcal Atomic # 8 Polarization: -24.87 SS G_CDS: -1.77 Total: -26.64 kcal Total LS contribution 5.74 Total: 5.74 kcal Total: -40.50 -6.39 -46.89 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. REAL300019878767.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 189.972 kcal (2) G-P(sol) polarization free energy of solvation -40.497 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 149.475 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.388 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.885 kcal (6) G-S(sol) free energy of system = (1) + (5) 143.087 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.56 seconds