Wall clock time and date at job start Fri Jan 17 2020 01:11:08 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 * 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 1.22299 * 1 3 3 O 1.22289 * 119.99868 * 2 1 4 4 C 1.47539 * 119.99931 * 179.97438 * 2 1 3 5 5 C 1.39718 * 120.15923 * 0.02562 * 4 2 1 6 6 C 1.37916 * 119.83781 * 180.02562 * 5 4 2 7 7 C 1.38384 * 120.16158 * 359.97167 * 6 5 4 8 8 C 1.50702 * 119.84286 * 180.02562 * 7 6 5 9 9 C 1.53000 * 115.54782 * 294.20003 * 8 7 6 10 10 N 1.46901 * 109.46528 * 281.42723 * 9 8 7 11 11 H 1.00900 * 109.47310 * 65.36677 * 10 9 8 12 12 H 1.00895 * 109.47407 * 305.35699 * 10 9 8 13 13 C 1.46903 * 109.46945 * 185.36060 * 10 9 8 14 14 C 1.50697 * 109.47283 * 180.02562 * 13 10 9 15 15 C 1.37952 * 120.06017 * 259.97954 * 14 13 10 16 16 C 1.38396 * 120.12187 * 180.02562 * 15 14 13 17 17 C 1.38351 * 120.24532 * 359.70081 * 16 15 14 18 18 C 1.37995 * 120.11444 * 0.55115 * 17 16 15 19 19 C 1.39368 * 119.88077 * 359.47703 * 18 17 16 20 Xx 1.57006 * 120.12026 * 180.22767 * 19 18 17 21 20 O 1.42004 * 119.99817 * 359.97438 * 20 19 18 22 21 O 1.41993 * 119.99870 * 179.97438 * 20 19 18 23 22 C 1.53002 * 117.51559 * 79.89382 * 8 7 6 24 23 C 1.52995 * 117.50152 * 148.52435 * 8 7 6 25 24 C 1.38384 * 120.31613 * 0.27924 * 7 6 5 26 25 C 1.37915 * 120.16352 * 359.49150 * 25 7 6 27 26 H 1.08000 * 120.08067 * 359.97438 * 5 4 2 28 27 H 1.08007 * 119.92130 * 179.97438 * 6 5 4 29 28 H 1.08995 * 109.47184 * 161.43226 * 9 8 7 30 29 H 1.08997 * 109.47245 * 41.42357 * 9 8 7 31 30 H 1.09000 * 109.47191 * 60.00262 * 13 10 9 32 31 H 1.08997 * 109.47490 * 300.00331 * 13 10 9 33 32 H 1.08007 * 119.94015 * 0.02562 * 15 14 13 34 33 H 1.08001 * 119.87866 * 179.97438 * 16 15 14 35 34 H 1.07993 * 119.94076 * 180.30332 * 17 16 15 36 35 H 1.08003 * 120.05767 * 179.74618 * 18 17 16 37 36 H 0.96703 * 113.99518 * 179.97438 * 21 20 19 38 37 H 0.96704 * 113.99976 * 179.97438 * 22 20 19 39 38 H 1.09004 * 117.49332 * 214.97260 * 23 8 7 40 39 H 1.08999 * 117.50300 * 359.97438 * 23 8 7 41 40 H 1.09006 * 117.49682 * 359.97383 * 24 8 7 42 41 H 1.08995 * 117.50126 * 144.97552 * 24 8 7 43 42 H 1.08008 * 119.91415 * 179.72295 * 25 7 6 44 43 H 1.07997 * 120.08499 * 180.27007 * 26 25 7 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 1.2230 0.0000 0.0000 3 8 1.8344 1.0591 0.0000 4 6 1.9607 -1.2777 0.0006 5 6 1.2654 -2.4897 0.0006 6 6 1.9617 -3.6802 0.0016 7 6 3.3455 -3.6763 0.0021 8 6 4.0991 -4.9814 0.0027 9 6 3.9385 -5.8355 1.2620 10 7 4.7935 -5.2992 2.3294 11 1 4.4674 -4.3813 2.5924 12 1 5.7447 -5.2364 1.9989 13 6 4.7382 -6.1910 3.4955 14 6 5.6148 -5.6407 4.5908 15 6 6.8775 -6.1588 4.7914 16 6 7.6833 -5.6547 5.7973 17 6 7.2305 -4.6251 6.6029 18 6 5.9672 -4.1029 6.4144 19 6 5.1512 -4.6071 5.4033 20 8 3.2448 -2.9614 6.0103 21 8 2.8859 -4.5288 4.1492 22 6 4.2468 -5.7130 -1.3330 23 6 5.4549 -5.0147 -0.7054 24 6 4.0407 -2.4798 0.0074 25 6 3.3579 -1.2816 0.0016 26 1 0.1854 -2.4942 0.0006 27 1 1.4256 -4.6178 0.0021 28 1 4.2307 -6.8627 1.0440 29 1 2.8977 -5.8144 1.5850 30 1 5.0905 -7.1827 3.2115 31 1 3.7107 -6.2590 3.8526 32 1 7.2379 -6.9593 4.1622 33 1 8.6711 -6.0635 5.9511 34 1 7.8653 -4.2322 7.3832 35 1 5.6130 -3.3020 7.0465 36 1 2.3504 -2.6620 5.7970 37 1 2.0206 -4.1011 4.0894 38 1 4.2297 -6.8027 -1.3144 39 1 3.7985 -5.2506 -2.2124 40 1 5.8017 -4.0927 -1.1721 41 1 6.2327 -5.6447 -0.2739 42 1 5.1208 -2.4844 0.0122 43 1 3.9017 -0.3485 0.0012 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=WATER REAL300018579103.mol2 44 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 01:11:08 Heat of formation + Delta-G solvation = 111.771077 kcal Electronic energy + Delta-G solvation = -28079.993734 eV Core-core repulsion = 24021.618619 eV Total energy + Delta-G solvation = -4058.375115 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 314.158 amu Computer time = 1.45 seconds Orbital eigenvalues (eV) -42.12831 -40.99238 -40.17437 -39.03915 -37.43399 -35.18781 -33.62269 -33.15177 -32.53913 -32.15520 -31.97491 -31.65297 -28.83315 -26.82530 -25.16539 -24.04899 -23.97218 -23.01658 -22.66747 -21.33021 -20.47616 -19.95206 -18.57889 -17.84434 -17.45664 -17.16179 -16.89078 -16.54275 -16.40788 -15.97259 -15.86692 -15.77134 -15.64672 -15.21578 -15.04785 -15.00743 -14.78027 -14.45115 -14.39037 -14.05554 -13.72457 -13.52814 -13.32601 -13.18511 -12.78893 -12.40820 -12.31754 -12.13527 -11.47924 -11.38858 -11.21077 -11.18530 -10.77968 -10.75420 -10.62654 -10.51465 -10.17578 -9.98475 -9.97415 -9.68030 -6.61153 -2.99442 -0.81970 -0.46057 -0.00778 0.37835 1.10687 1.98980 2.35761 2.41401 2.62775 2.74951 3.01286 3.20770 3.24987 3.32564 3.41794 3.48014 3.62451 3.68629 3.76841 3.84342 3.92309 3.97655 4.00331 4.01738 4.09299 4.23533 4.38546 4.44060 4.47075 4.50229 4.55724 4.62202 4.74990 4.78446 4.85330 4.90476 4.97949 4.99998 5.01004 5.16337 5.20169 5.34228 5.36109 5.38446 5.70204 5.98248 6.20971 6.41998 7.73129 8.05919 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.734 6.734 2 C 0.486 3.514 3 O -0.733 6.733 4 C -0.178 4.178 5 C -0.100 4.100 6 C -0.104 4.104 7 C -0.048 4.048 8 C -0.129 4.129 9 C 0.055 3.945 10 N -0.500 5.500 11 H 0.424 0.576 12 H 0.441 0.559 13 C 0.050 3.950 14 C -0.120 4.120 15 C -0.018 4.018 16 C -0.087 4.087 17 C -0.040 4.040 18 C -0.139 4.139 19 C 0.320 3.680 20 O -0.769 6.769 21 O -0.702 6.702 22 C -0.143 4.143 23 C -0.151 4.151 24 C -0.110 4.110 25 C -0.100 4.100 26 H 0.096 0.904 27 H 0.159 0.841 28 H 0.196 0.804 29 H 0.120 0.880 30 H 0.217 0.783 31 H 0.138 0.862 32 H 0.247 0.753 33 H 0.206 0.794 34 H 0.190 0.810 35 H 0.152 0.848 36 H 0.327 0.673 37 H 0.341 0.659 38 H 0.146 0.854 39 H 0.071 0.929 40 H 0.089 0.911 41 H 0.165 0.835 42 H 0.170 0.830 43 H 0.099 0.901 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 32.670 -40.108 11.530 52.999 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 -0.653 6.653 2 C 0.327 3.673 3 O -0.652 6.652 4 C -0.180 4.180 5 C -0.118 4.118 6 C -0.122 4.122 7 C -0.048 4.048 8 C -0.129 4.129 9 C -0.067 4.067 10 N 0.007 4.993 11 H 0.257 0.743 12 H 0.277 0.723 13 C -0.071 4.071 14 C -0.121 4.121 15 C -0.035 4.035 16 C -0.104 4.104 17 C -0.058 4.058 18 C -0.157 4.157 19 C 0.314 3.686 20 O -0.599 6.599 21 O -0.536 6.536 22 C -0.180 4.180 23 C -0.188 4.188 24 C -0.127 4.127 25 C -0.118 4.118 26 H 0.114 0.886 27 H 0.177 0.823 28 H 0.213 0.787 29 H 0.139 0.861 30 H 0.234 0.766 31 H 0.156 0.844 32 H 0.263 0.737 33 H 0.223 0.777 34 H 0.207 0.793 35 H 0.169 0.831 36 H 0.161 0.839 37 H 0.179 0.821 38 H 0.164 0.836 39 H 0.089 0.911 40 H 0.107 0.893 41 H 0.183 0.817 42 H 0.187 0.813 43 H 0.118 0.882 Dipole moment (debyes) X Y Z Total from point charges 33.661 -40.588 11.767 54.027 hybrid contribution -3.658 3.636 0.009 5.158 sum 30.003 -36.952 11.776 49.034 Atomic orbital electron populations 1.90661 1.19825 1.91705 1.63093 1.17906 0.85992 0.87837 0.75584 1.90651 1.74315 1.37103 1.63117 1.21842 0.96604 0.96645 1.02921 1.21390 0.99763 0.92570 0.98095 1.21149 0.94758 0.96418 0.99883 1.19363 0.92033 0.93967 0.99442 1.20180 1.03199 0.93668 0.95901 1.23237 0.99201 1.01290 0.82955 1.44187 1.20224 1.19923 1.15009 0.74279 0.72348 1.22797 1.05498 0.96939 0.81851 1.20752 0.96189 0.94559 1.00622 1.22416 0.84720 0.98413 0.97914 1.22515 1.03255 0.92800 0.91793 1.22033 0.88344 0.94903 1.00485 1.22160 0.92344 1.03355 0.97825 1.29159 0.44904 0.93469 1.01094 1.93346 1.33293 1.67831 1.65435 1.92892 1.35744 1.58104 1.66902 1.23246 1.00998 1.01517 0.92282 1.23564 0.89910 1.03988 1.01307 1.21271 1.01186 0.89838 1.00448 1.21420 0.92384 0.99986 0.98036 0.88601 0.82323 0.78683 0.86150 0.76588 0.84437 0.73715 0.77686 0.79304 0.83062 0.83916 0.82071 0.83640 0.91068 0.89253 0.81731 0.81257 0.88249 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 -0.73 -45.19 17.25 17.78 0.31 -44.88 16 2 C 0.49 26.65 8.01 70.28 0.56 27.21 16 3 O -0.73 -44.75 17.25 17.82 0.31 -44.44 16 4 C -0.18 -6.14 5.87 -20.11 -0.12 -6.26 16 5 C -0.10 -2.35 9.60 22.55 0.22 -2.13 16 6 C -0.10 -0.46 9.46 22.23 0.21 -0.25 16 7 C -0.05 0.26 5.13 -19.79 -0.10 0.16 16 8 C -0.13 3.10 1.86 -52.93 -0.10 3.00 16 9 C 0.05 -1.97 5.29 86.30 0.46 -1.51 16 10 N -0.50 19.75 1.60 -517.94 -0.83 18.92 16 11 H 0.42 -12.43 7.09 -89.69 -0.64 -13.07 16 12 H 0.44 -21.81 8.07 -89.70 -0.72 -22.54 16 13 C 0.05 -2.01 4.63 85.56 0.40 -1.62 16 14 C -0.12 4.19 5.38 -19.65 -0.11 4.09 16 15 C -0.02 0.76 9.66 22.24 0.21 0.98 16 16 C -0.09 3.29 10.04 22.33 0.22 3.51 16 17 C -0.04 1.18 10.03 22.24 0.22 1.40 16 18 C -0.14 2.63 9.75 22.48 0.22 2.85 16 19 C 0.32 -6.04 9.76 22.82 0.22 -5.81 16 20 O -0.77 -10.86 17.25 -127.47 -2.20 -13.05 16 21 O -0.70 4.30 12.35 -127.47 -1.57 2.72 16 22 C -0.14 3.24 9.88 30.60 0.30 3.54 16 23 C -0.15 4.23 8.96 30.59 0.27 4.50 16 24 C -0.11 -0.23 9.20 22.23 0.20 -0.03 16 25 C -0.10 -2.21 9.60 22.55 0.22 -2.00 16 26 H 0.10 2.80 7.65 -2.91 -0.02 2.78 16 27 H 0.16 -0.65 8.06 -2.91 -0.02 -0.68 16 28 H 0.20 -9.32 7.90 -2.39 -0.02 -9.34 16 29 H 0.12 -3.64 7.91 -2.39 -0.02 -3.66 16 30 H 0.22 -11.73 7.97 -2.39 -0.02 -11.75 16 31 H 0.14 -4.28 5.77 -2.39 -0.01 -4.29 16 32 H 0.25 -13.42 8.04 -2.91 -0.02 -13.44 16 33 H 0.21 -8.91 8.06 -2.91 -0.02 -8.94 16 34 H 0.19 -6.05 8.06 -2.91 -0.02 -6.07 16 35 H 0.15 -1.68 7.77 -2.91 -0.02 -1.70 16 36 H 0.33 4.87 8.90 -74.05 -0.66 4.21 16 37 H 0.34 0.20 8.90 -74.05 -0.66 -0.46 16 38 H 0.15 -4.32 8.10 -2.38 -0.02 -4.34 16 39 H 0.07 -0.92 8.14 -2.39 -0.02 -0.94 16 40 H 0.09 -1.88 7.16 -2.38 -0.02 -1.90 16 41 H 0.17 -6.58 8.05 -2.39 -0.02 -6.60 16 42 H 0.17 -1.53 7.03 -2.91 -0.02 -1.55 16 43 H 0.10 2.70 7.65 -2.91 -0.02 2.68 16 Total: 0.00 -147.20 364.10 -3.47 -150.68 By element: Atomic # 1 Polarization: -98.58 SS G_CDS: -3.01 Total: -101.59 kcal Atomic # 6 Polarization: 28.12 SS G_CDS: 3.52 Total: 31.64 kcal Atomic # 7 Polarization: 19.75 SS G_CDS: -0.83 Total: 18.92 kcal Atomic # 8 Polarization: -96.49 SS G_CDS: -3.16 Total: -99.65 kcal Total: -147.20 -3.47 -150.68 kcal The number of atoms in the molecule is 43 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. REAL300018579103.mol2 44 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 262.449 kcal (2) G-P(sol) polarization free energy of solvation -147.204 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 115.245 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.474 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -150.678 kcal (6) G-S(sol) free energy of system = (1) + (5) 111.771 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.45 seconds