Wall clock time and date at job start Fri Jan 17 2020 00:18:28 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 1.21921 * 1 3 3 O 1.21923 * 120.00575 * 2 1 4 4 C 1.50705 * 119.99872 * 180.02562 * 2 1 3 5 5 O 1.42903 * 109.46710 * 359.97438 * 4 2 1 6 6 C 1.42905 * 113.99544 * 179.97438 * 5 4 2 7 7 C 1.53002 * 109.47086 * 209.99744 * 6 5 4 8 8 C 1.53000 * 109.47233 * 300.00656 * 7 6 5 9 9 C 1.52997 * 109.47060 * 299.99657 * 8 7 6 10 10 N 1.46894 * 109.47515 * 180.02562 * 9 8 7 11 11 H 1.00902 * 109.47526 * 295.00229 * 10 9 8 12 12 H 1.00904 * 109.47041 * 55.00355 * 10 9 8 13 13 C 1.46897 * 109.47468 * 175.00032 * 10 9 8 14 14 C 1.50701 * 109.47186 * 180.02562 * 13 10 9 15 15 C 1.37953 * 120.06254 * 259.99683 * 14 13 10 16 16 C 1.38385 * 120.12687 * 179.97438 * 15 14 13 17 17 C 1.38355 * 120.24088 * 0.04851 * 16 15 14 18 18 C 1.37991 * 120.12376 * 359.97438 * 17 16 15 19 19 C 1.39369 * 119.87565 * 359.72619 * 18 17 16 20 Xx 1.57000 * 120.12134 * 180.27312 * 19 18 17 21 20 O 1.42008 * 119.99967 * 180.27282 * 20 19 18 22 21 O 1.41998 * 120.00056 * 0.27580 * 20 19 18 23 22 C 1.52999 * 109.47317 * 59.99960 * 9 8 7 24 23 C 1.52997 * 109.46915 * 90.00265 * 6 5 4 25 24 H 1.08999 * 109.46716 * 239.99951 * 4 2 1 26 25 H 1.08993 * 109.47024 * 119.99536 * 4 2 1 27 26 H 1.08993 * 109.47057 * 330.00343 * 6 5 4 28 27 H 1.08992 * 109.47063 * 180.02562 * 7 6 5 29 28 H 1.09004 * 109.46733 * 59.99998 * 7 6 5 30 29 H 1.09002 * 109.47398 * 59.99826 * 8 7 6 31 30 H 1.09001 * 109.47194 * 180.02562 * 8 7 6 32 31 H 1.09002 * 109.47153 * 300.00319 * 9 8 7 33 32 H 1.09001 * 109.47207 * 299.99672 * 13 10 9 34 33 H 1.09000 * 109.47184 * 59.99768 * 13 10 9 35 34 H 1.08005 * 119.93531 * 359.97438 * 15 14 13 36 35 H 1.07997 * 119.88099 * 180.02562 * 16 15 14 37 36 H 1.07999 * 119.93275 * 179.97438 * 17 16 15 38 37 H 1.07996 * 120.06444 * 180.02562 * 18 17 16 39 38 H 0.96691 * 113.99943 * 180.02562 * 21 20 19 40 39 H 0.96698 * 113.99989 * 179.97438 * 22 20 19 41 40 H 1.09000 * 109.47486 * 180.02562 * 23 9 8 42 41 H 1.09002 * 109.46716 * 60.00091 * 23 9 8 43 42 H 1.09002 * 109.47153 * 179.97438 * 24 6 5 44 43 H 1.09001 * 109.47289 * 299.99958 * 24 6 5 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 1.0558 0.0000 4 6 1.9727 -1.3052 -0.0006 5 8 1.0440 -2.3913 -0.0005 6 6 1.6585 -3.6814 -0.0016 7 6 0.7495 -4.6787 -0.7226 8 6 -0.5972 -4.7558 -0.0005 9 6 -0.3769 -5.2169 1.4416 10 7 -1.6698 -5.2915 2.1348 11 1 -2.0662 -4.3665 2.2080 12 1 -2.2970 -5.8859 1.6138 13 6 -1.4729 -5.8476 3.4801 14 6 -2.7994 -5.9247 4.1910 15 6 -3.1494 -4.9553 5.1080 16 6 -4.3674 -5.0245 5.7612 17 6 -5.2402 -6.0656 5.4997 18 6 -4.9003 -7.0410 4.5847 19 6 -3.6775 -6.9729 3.9194 20 8 -2.0386 -8.0073 2.2003 21 8 -4.1839 -9.1426 2.5978 22 6 0.5322 -4.2197 2.1627 23 6 1.8788 -4.1426 1.4405 24 1 2.5993 -1.3632 0.8894 25 1 2.5993 -1.3625 -0.8906 26 1 2.6179 -3.6264 -0.5160 27 1 1.2180 -5.6628 -0.7231 28 1 0.5925 -4.3501 -1.7500 29 1 -1.0659 -3.7717 0.0003 30 1 -1.2447 -5.4666 -0.5139 31 1 0.0918 -6.2010 1.4408 32 1 -1.0448 -6.8469 3.4011 33 1 -0.7953 -5.2056 4.0430 34 1 -2.4715 -4.1408 5.3165 35 1 -4.6376 -4.2632 6.4780 36 1 -6.1894 -6.1150 6.0126 37 1 -5.5824 -7.8531 4.3809 38 1 -1.8881 -8.7294 1.5752 39 1 -3.8571 -9.7714 1.9399 40 1 0.6895 -4.5485 3.1900 41 1 0.0634 -3.2356 2.1635 42 1 2.3472 -5.1268 1.4397 43 1 2.5264 -3.4321 1.9543 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 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 REAL300018491457.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 00:18:28 Heat of formation + Delta-G solvation = 7.453575 kcal Electronic energy + Delta-G solvation = -26750.461495 eV Core-core repulsion = 22726.247584 eV Total energy + Delta-G solvation = -4024.213910 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 296.173 amu Computer time = 1.08 seconds Orbital eigenvalues (eV) -42.36895 -40.77543 -39.92131 -38.90094 -36.20016 -34.95454 -33.57602 -33.16847 -32.56050 -32.17575 -32.04183 -30.22370 -28.26247 -27.40827 -24.31904 -23.89341 -23.51931 -22.78826 -21.15134 -20.54238 -19.39344 -18.53047 -17.87191 -17.36842 -17.16886 -17.03978 -16.89547 -16.70460 -16.03950 -15.86687 -15.72794 -15.43359 -15.38230 -15.06716 -14.96246 -14.48123 -14.38024 -14.14677 -13.71966 -13.64730 -13.39324 -13.35416 -13.17196 -13.09555 -12.73535 -12.21217 -11.85756 -11.62089 -11.43085 -11.32697 -11.19216 -10.78982 -10.77192 -10.49235 -10.40477 -10.36352 -10.12969 -9.67676 -6.56326 -3.07168 -0.82322 -0.47694 1.04690 1.96550 2.38065 2.70208 2.76626 2.83525 2.89387 3.13953 3.17455 3.29231 3.48565 3.63013 3.67354 3.77950 3.83868 3.88573 3.97231 4.06158 4.10050 4.15820 4.26997 4.29011 4.40115 4.42219 4.43907 4.47765 4.55037 4.60066 4.62031 4.79145 4.83969 4.88996 4.90906 4.95208 5.04212 5.14900 5.15271 5.26850 5.31188 6.31252 6.39670 6.57619 7.89031 8.22422 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.713 6.713 2 C 0.470 3.530 3 O -0.743 6.743 4 C 0.029 3.971 5 O -0.366 6.366 6 C 0.050 3.950 7 C -0.107 4.107 8 C -0.137 4.137 9 C 0.062 3.938 10 N -0.489 5.489 11 H 0.435 0.565 12 H 0.435 0.565 13 C 0.046 3.954 14 C -0.119 4.119 15 C -0.034 4.034 16 C -0.091 4.091 17 C -0.036 4.036 18 C -0.127 4.127 19 C 0.328 3.672 20 O -0.708 6.708 21 O -0.750 6.750 22 C -0.136 4.136 23 C -0.135 4.135 24 H 0.068 0.932 25 H 0.052 0.948 26 H 0.051 0.949 27 H 0.111 0.889 28 H 0.058 0.942 29 H 0.072 0.928 30 H 0.103 0.897 31 H 0.158 0.842 32 H 0.156 0.844 33 H 0.183 0.817 34 H 0.222 0.778 35 H 0.197 0.803 36 H 0.196 0.804 37 H 0.166 0.834 38 H 0.346 0.654 39 H 0.333 0.667 40 H 0.124 0.876 41 H 0.075 0.925 42 H 0.107 0.893 43 H 0.060 0.940 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -11.657 -22.949 18.680 31.804 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 -0.629 6.629 2 C 0.309 3.691 3 O -0.663 6.663 4 C -0.050 4.050 5 O -0.285 6.285 6 C -0.008 4.008 7 C -0.145 4.145 8 C -0.174 4.174 9 C -0.041 4.041 10 N 0.016 4.984 11 H 0.269 0.731 12 H 0.271 0.729 13 C -0.076 4.076 14 C -0.120 4.120 15 C -0.051 4.051 16 C -0.108 4.108 17 C -0.054 4.054 18 C -0.144 4.144 19 C 0.321 3.679 20 O -0.542 6.542 21 O -0.580 6.580 22 C -0.174 4.174 23 C -0.173 4.173 24 H 0.086 0.914 25 H 0.070 0.930 26 H 0.069 0.931 27 H 0.129 0.871 28 H 0.076 0.924 29 H 0.090 0.910 30 H 0.121 0.879 31 H 0.175 0.825 32 H 0.173 0.827 33 H 0.200 0.800 34 H 0.239 0.761 35 H 0.215 0.785 36 H 0.213 0.787 37 H 0.183 0.817 38 H 0.185 0.815 39 H 0.168 0.832 40 H 0.142 0.858 41 H 0.094 0.906 42 H 0.126 0.874 43 H 0.079 0.921 Dipole moment (debyes) X Y Z Total from point charges -12.176 -21.640 19.787 31.750 hybrid contribution 0.625 -1.650 -2.304 2.901 sum -11.551 -23.290 17.484 31.329 Atomic orbital electron populations 1.90550 1.19377 1.91378 1.61644 1.19113 0.86623 0.87849 0.75507 1.90677 1.74726 1.36549 1.64347 1.23039 0.92953 0.88683 1.00364 1.88011 1.32341 1.13115 1.95075 1.22639 0.96762 0.83841 0.97516 1.21541 0.95032 0.98957 0.98961 1.21871 0.99029 1.03512 0.93023 1.23033 0.82388 1.05642 0.93044 1.44259 1.17765 1.20869 1.15497 0.73123 0.72888 1.22727 0.95216 1.08420 0.81196 1.20498 0.97056 0.91932 1.02518 1.22236 0.98223 0.95022 0.89622 1.22416 0.92159 0.97961 0.98287 1.22034 1.02570 0.89077 0.91704 1.22144 0.95085 1.02523 0.94691 1.29025 0.93882 0.66780 0.78231 1.93007 1.45579 1.49268 1.66355 1.93418 1.49182 1.51657 1.63775 1.22008 0.95162 0.99361 1.00829 1.21932 0.97848 1.03355 0.94199 0.91371 0.92965 0.93059 0.87073 0.92366 0.90977 0.87889 0.82465 0.82661 0.80005 0.76115 0.78549 0.78732 0.81701 0.81525 0.83222 0.85818 0.90641 0.87434 0.92145 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 17. 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 -0.71 -35.09 17.40 25.17 0.44 -34.65 16 2 C 0.47 21.06 8.13 71.24 0.58 21.64 16 3 O -0.74 -40.10 18.00 19.05 0.34 -39.76 16 4 C 0.03 0.73 6.31 71.24 0.45 1.18 16 5 O -0.37 -5.42 8.17 -130.00 -1.06 -6.48 16 6 C 0.05 -0.01 2.92 30.59 0.09 0.08 16 7 C -0.11 0.85 5.66 30.60 0.17 1.02 16 8 C -0.14 2.20 5.27 30.59 0.16 2.36 16 9 C 0.06 -1.62 2.28 44.92 0.10 -1.52 16 10 N -0.49 16.36 1.42 -495.60 -0.70 15.66 16 11 H 0.43 -16.20 8.59 -89.69 -0.77 -16.97 16 12 H 0.43 -13.85 6.95 -89.69 -0.62 -14.48 16 13 C 0.05 -1.56 4.36 85.56 0.37 -1.18 16 14 C -0.12 3.71 5.38 -19.65 -0.11 3.60 16 15 C -0.03 1.19 9.66 22.24 0.21 1.41 16 16 C -0.09 3.01 10.04 22.33 0.22 3.24 16 17 C -0.04 1.05 10.03 22.24 0.22 1.27 16 18 C -0.13 2.74 9.75 22.48 0.22 2.96 16 19 C 0.33 -6.88 9.76 22.83 0.22 -6.66 16 20 O -0.71 10.17 12.34 -127.47 -1.57 8.59 16 21 O -0.75 -2.36 17.25 -127.47 -2.20 -4.56 16 22 C -0.14 2.74 4.84 30.60 0.15 2.89 16 23 C -0.14 1.38 5.63 30.60 0.17 1.55 16 24 H 0.07 1.40 7.87 -2.39 -0.02 1.38 16 25 H 0.05 1.27 8.08 -2.39 -0.02 1.25 16 26 H 0.05 0.13 7.79 -2.39 -0.02 0.11 16 27 H 0.11 -1.59 8.14 -2.39 -0.02 -1.60 16 28 H 0.06 -0.10 8.14 -2.39 -0.02 -0.12 16 29 H 0.07 -0.65 7.68 -2.39 -0.02 -0.67 16 30 H 0.10 -2.07 8.14 -2.39 -0.02 -2.09 16 31 H 0.16 -4.61 8.09 -2.39 -0.02 -4.63 16 32 H 0.16 -4.60 5.76 -2.39 -0.01 -4.61 16 33 H 0.18 -7.48 6.15 -2.39 -0.01 -7.50 16 34 H 0.22 -9.35 8.04 -2.91 -0.02 -9.37 16 35 H 0.20 -7.27 8.06 -2.91 -0.02 -7.30 16 36 H 0.20 -6.28 8.06 -2.91 -0.02 -6.31 16 37 H 0.17 -2.77 7.77 -2.91 -0.02 -2.79 16 38 H 0.35 -4.34 8.90 -74.06 -0.66 -5.00 16 39 H 0.33 0.27 8.90 -74.06 -0.66 -0.39 16 40 H 0.12 -3.58 6.41 -2.39 -0.02 -3.60 16 41 H 0.07 -1.02 7.68 -2.39 -0.02 -1.04 16 42 H 0.11 -1.74 8.14 -2.39 -0.02 -1.76 16 43 H 0.06 -0.30 7.87 -2.39 -0.02 -0.31 16 Total: 0.00 -110.60 345.81 -4.57 -115.16 By element: Atomic # 1 Polarization: -84.74 SS G_CDS: -3.06 Total: -87.80 kcal Atomic # 6 Polarization: 30.59 SS G_CDS: 3.25 Total: 33.84 kcal Atomic # 7 Polarization: 16.36 SS G_CDS: -0.70 Total: 15.66 kcal Atomic # 8 Polarization: -72.81 SS G_CDS: -4.05 Total: -76.86 kcal Total: -110.60 -4.57 -115.16 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. REAL300018491457.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 122.615 kcal (2) G-P(sol) polarization free energy of solvation -110.595 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 12.020 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.566 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -115.161 kcal (6) G-S(sol) free energy of system = (1) + (5) 7.454 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.08 seconds