Wall clock time and date at job start Thu Jan 16 2020 20:10:14 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 1.21558 * 1 3 3 N 1.34770 * 119.99731 * 2 1 4 4 C 1.46495 * 120.00565 * 354.97442 * 3 2 1 5 5 C 1.52996 * 112.94277 * 293.56539 * 4 3 2 6 6 O 1.42894 * 109.47433 * 303.78037 * 5 4 3 7 7 C 1.53949 * 113.74662 * 161.82897 * 4 3 2 8 8 N 1.47583 * 86.11555 * 269.26272 * 7 4 3 9 9 C 1.34780 * 134.48970 * 155.35874 * 8 7 4 10 10 O 1.21591 * 119.99606 * 179.97438 * 9 8 7 11 11 C 1.47505 * 119.99952 * 359.97438 * 9 8 7 12 12 N 1.31176 * 122.58372 * 359.71428 * 11 9 8 13 13 S 1.56197 * 108.94038 * 179.85172 * 12 11 9 14 14 N 1.69345 * 97.39566 * 0.35391 * 13 12 11 15 15 C 1.30923 * 106.29872 * 359.79405 * 14 13 12 16 16 O 1.35792 * 123.73438 * 180.02562 * 15 14 13 17 17 C 1.47577 * 91.01805 * 335.35787 * 8 7 4 18 18 C 1.47858 * 119.99890 * 179.97438 * 2 1 3 19 19 C 1.39723 * 120.12463 * 179.97438 * 18 2 1 20 20 C 1.38065 * 120.23081 * 179.97438 * 19 18 2 21 21 C 1.38140 * 120.27063 * 0.03737 * 20 19 18 22 22 C 1.39604 * 119.89124 * 359.96414 * 21 20 19 23 23 C 1.38841 * 120.25856 * 359.97438 * 22 21 20 24 Xx 1.57057 * 106.89775 * 180.02562 * 22 21 20 25 24 O 1.41996 * 126.47475 * 180.02562 * 24 22 21 26 25 O 1.42083 * 107.04927 * 0.26657 * 24 22 21 27 26 C 1.42643 * 108.81814 * 359.57086 * 26 24 22 28 27 H 0.97004 * 120.00253 * 174.97697 * 3 2 1 29 28 H 1.08998 * 109.47493 * 63.78685 * 5 4 3 30 29 H 1.09007 * 109.47262 * 183.77965 * 5 4 3 31 30 H 0.96696 * 114.00682 * 179.97438 * 6 5 4 32 31 H 1.08995 * 113.76587 * 23.56437 * 7 4 3 33 32 H 1.09002 * 113.76861 * 154.96230 * 7 4 3 34 33 H 1.09000 * 113.77089 * 270.34123 * 17 8 7 35 34 H 1.09000 * 113.77036 * 138.93944 * 17 8 7 36 35 H 1.08001 * 119.88460 * 0.02562 * 19 18 2 37 36 H 1.07997 * 119.86698 * 180.02562 * 20 19 18 38 37 H 1.08002 * 120.20292 * 179.97438 * 23 22 21 39 38 H 0.96698 * 114.00392 * 180.02562 * 25 24 22 40 39 H 1.09000 * 109.72046 * 240.31124 * 27 26 24 41 40 H 1.09001 * 109.24993 * 120.27539 * 27 26 24 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 1.2156 0.0000 0.0000 3 7 1.8894 1.1672 0.0000 4 6 1.1612 2.4335 -0.1111 5 6 0.4758 2.6103 -1.4675 6 8 1.4458 2.4934 -2.5102 7 6 1.9770 3.6592 0.3383 8 7 1.4063 3.4222 1.6785 9 6 1.7917 3.7196 2.9353 10 8 1.0986 3.3888 3.8780 11 6 3.0541 4.4465 3.1671 12 7 3.8426 4.8227 2.1885 13 16 5.0785 5.5647 2.7900 14 7 4.6448 5.4239 4.4209 15 6 3.5041 4.7818 4.4437 16 8 2.8331 4.4765 5.5841 17 6 0.2442 2.7286 1.0898 18 6 1.9548 -1.2805 0.0006 19 6 3.3521 -1.2836 0.0000 20 6 4.0446 -2.4780 0.0011 21 6 3.3618 -3.6788 0.0019 22 6 1.9657 -3.6853 0.0024 23 6 1.2605 -2.4893 0.0027 24 8 0.1806 -5.6722 0.0044 25 8 2.6986 -5.9781 0.0106 26 6 3.8302 -5.1098 0.0032 27 1 2.8566 1.1689 0.0736 28 1 -0.2864 1.8412 -1.5925 29 1 0.0097 3.5946 -1.5136 30 1 1.0811 2.5946 -3.4000 31 1 3.0557 3.5115 0.2877 32 1 1.6525 4.5943 -0.1183 33 1 -0.5892 3.3903 0.8540 34 1 -0.0604 1.8379 1.6393 35 1 3.8922 -0.3484 -0.0004 36 1 5.1246 -2.4735 0.0011 37 1 0.1805 -2.4954 0.0026 38 1 0.1104 -6.6366 0.0058 39 1 4.4313 -5.2966 -0.8867 40 1 4.4312 -5.2950 0.8935 There are 68 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 68 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) S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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 REAL300033812647.mol2 41 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 20:10:14 Heat of formation + Delta-G solvation = 11.542379 kcal Electronic energy + Delta-G solvation = -33985.690827 eV Core-core repulsion = 28935.683057 eV Total energy + Delta-G solvation = -5050.007770 eV No. of doubly occupied orbitals = 68 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 378.091 amu Computer time = 5.38 seconds Orbital eigenvalues (eV) -42.43678 -41.47989 -40.64611 -39.61654 -38.66874 -37.17728 -36.71739 -35.20635 -34.70475 -33.06296 -32.41682 -32.16285 -31.71813 -30.86423 -28.08003 -27.55883 -27.42172 -25.98045 -24.34042 -23.97394 -22.27106 -21.72918 -20.75043 -20.24324 -19.51756 -19.25835 -18.28625 -17.90791 -17.67682 -17.39186 -17.19277 -16.89371 -16.53432 -16.48054 -16.11145 -16.03394 -15.52366 -15.43003 -15.27429 -15.10541 -14.94731 -14.46585 -14.37862 -14.30635 -14.19759 -13.99135 -13.93774 -13.57496 -13.36856 -13.22273 -12.89952 -12.56096 -12.31987 -12.01162 -11.63379 -11.44052 -11.26773 -11.04033 -10.94831 -10.83759 -10.75091 -10.54898 -10.42904 -10.07179 -9.88897 -9.79720 -9.44134 -8.54263 -6.70259 -3.00115 -1.05171 -0.64912 -0.40966 0.77218 1.21517 1.33061 1.52423 1.58375 1.73722 2.07479 2.48955 2.56429 2.66758 2.74207 3.11970 3.17095 3.29020 3.32366 3.56240 3.67383 3.92309 4.00473 4.12282 4.14299 4.17755 4.25835 4.28984 4.33036 4.35114 4.46276 4.48262 4.54325 4.58000 4.60777 4.64403 4.75111 4.94448 4.95555 4.96465 5.24750 6.17848 6.25122 6.50069 6.83106 6.93119 7.11062 7.15562 7.18379 Molecular weight = 378.09amu Principal moments of inertia in cm(-1) A = 0.010084 B = 0.002600 C = 0.002391 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2775.965140 B =10766.862294 C =11705.660753 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.554 6.554 2 C 0.562 3.438 3 N -0.673 5.673 4 C 0.152 3.848 5 C 0.089 3.911 6 O -0.572 6.572 7 C 0.132 3.868 8 N -0.637 5.637 9 C 0.622 3.378 10 O -0.564 6.564 11 C -0.079 4.079 12 N -0.455 5.455 13 S 0.523 5.477 14 N -0.646 5.646 15 C 0.354 3.646 16 O -0.737 6.737 17 C 0.105 3.895 18 C -0.077 4.077 19 C -0.052 4.052 20 C -0.013 4.013 21 C -0.081 4.081 22 C 0.272 3.728 23 C -0.088 4.088 24 O -1.008 7.008 25 O -0.409 6.409 26 C 0.078 3.922 27 H 0.421 0.579 28 H 0.052 0.948 29 H 0.089 0.911 30 H 0.401 0.599 31 H 0.108 0.892 32 H 0.124 0.876 33 H 0.118 0.882 34 H 0.066 0.934 35 H 0.204 0.796 36 H 0.254 0.746 37 H 0.149 0.851 38 H 0.277 0.723 39 H 0.247 0.753 40 H 0.245 0.755 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 14.646 -4.251 -25.659 29.849 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 -0.433 6.433 2 C 0.349 3.651 3 N -0.326 5.326 4 C 0.064 3.936 5 C 0.009 3.991 6 O -0.380 6.380 7 C 0.010 3.990 8 N -0.374 5.374 9 C 0.408 3.592 10 O -0.441 6.441 11 C -0.267 4.267 12 N -0.305 5.305 13 S 0.563 5.437 14 N -0.519 5.519 15 C 0.138 3.862 16 O -0.649 6.649 17 C -0.018 4.018 18 C -0.081 4.081 19 C -0.070 4.070 20 C -0.030 4.030 21 C -0.082 4.082 22 C 0.260 3.740 23 C -0.106 4.106 24 O -0.824 6.824 25 O -0.351 6.351 26 C -0.003 4.003 27 H 0.261 0.739 28 H 0.071 0.929 29 H 0.107 0.893 30 H 0.251 0.749 31 H 0.126 0.874 32 H 0.142 0.858 33 H 0.136 0.864 34 H 0.084 0.916 35 H 0.221 0.779 36 H 0.270 0.730 37 H 0.167 0.833 38 H 0.106 0.894 39 H 0.260 0.740 40 H 0.258 0.742 Dipole moment (debyes) X Y Z Total from point charges 14.906 -3.168 -24.782 29.092 hybrid contribution -3.174 -2.127 1.074 3.969 sum 11.732 -5.294 -23.708 26.977 Atomic orbital electron populations 1.90858 1.14697 1.87545 1.50207 1.18022 0.86933 0.83765 0.76411 1.45160 1.11308 1.03202 1.72930 1.21848 0.93524 0.84309 0.93916 1.22155 0.90206 1.02082 0.84608 1.86366 1.36952 1.96135 1.18557 1.23650 1.01232 0.96992 0.77076 1.49775 1.25571 1.57884 1.04140 1.16648 0.83112 0.77787 0.81632 1.90801 1.55559 1.54584 1.43185 1.22272 1.00902 1.13313 0.90208 1.71999 1.09078 1.14290 1.35169 1.80978 1.22007 1.46049 0.94709 1.77081 1.21891 1.37815 1.15110 1.21163 0.86902 0.85977 0.92144 1.93860 1.65462 1.72892 1.32722 1.23627 0.90901 0.96748 0.90548 1.19784 0.94750 0.88446 1.05080 1.22421 0.90314 1.02945 0.91312 1.21725 1.03939 0.83864 0.93460 1.23137 0.84417 1.01786 0.98900 1.29296 0.81800 0.52640 1.10225 1.21504 1.04729 0.87023 0.97376 1.93472 1.72184 1.16880 1.99880 1.95399 1.46397 1.64771 1.28498 1.23179 0.93669 0.82773 1.00719 0.73944 0.92925 0.89293 0.74857 0.87429 0.85826 0.86371 0.91593 0.77916 0.73007 0.83339 0.89446 0.73983 0.74229 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 42. 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 -15.49 14.31 -3.90 -0.06 -15.55 16 2 C 0.56 10.84 7.34 86.79 0.64 11.48 16 3 N -0.67 -10.15 5.10 -430.38 -2.19 -12.35 16 4 C 0.15 2.66 0.81 5.36 0.00 2.66 16 5 C 0.09 1.08 6.29 71.98 0.45 1.53 16 6 O -0.57 -5.18 13.55 -148.98 -2.02 -7.20 16 7 C 0.13 2.60 7.05 86.48 0.61 3.21 16 8 N -0.64 -20.54 3.61 -839.75 -3.03 -23.57 16 9 C 0.62 29.61 8.04 86.69 0.70 30.31 16 10 O -0.56 -33.48 16.45 13.48 0.22 -33.26 16 11 C -0.08 -3.88 6.68 41.98 0.28 -3.60 16 12 N -0.46 -16.93 9.33 -77.87 -0.73 -17.65 16 13 S 0.52 18.86 24.20 -56.49 -1.37 17.49 16 14 N -0.65 -34.72 12.18 -177.22 -2.16 -36.88 16 15 C 0.35 21.64 8.19 85.12 0.70 22.34 16 16 O -0.74 -55.37 17.64 -73.74 -1.30 -56.67 16 17 C 0.10 2.72 7.69 86.48 0.66 3.39 16 18 C -0.08 -1.02 5.87 -20.09 -0.12 -1.14 16 19 C -0.05 -0.04 9.53 22.59 0.22 0.18 16 20 C -0.01 0.07 10.02 22.21 0.22 0.29 16 21 C -0.08 -0.34 6.31 -19.60 -0.12 -0.47 16 22 C 0.27 5.77 10.26 22.74 0.23 6.00 16 23 C -0.09 -1.86 9.64 22.70 0.22 -1.64 16 24 O -1.01 -58.53 18.54 -128.57 -2.38 -60.91 16 25 O -0.41 -10.92 15.05 -128.57 -1.93 -12.85 16 26 C 0.08 0.20 7.74 71.19 0.55 0.75 16 27 H 0.42 3.57 6.72 -92.71 -0.62 2.95 16 28 H 0.05 0.81 7.19 -2.39 -0.02 0.79 16 29 H 0.09 0.70 8.11 -2.38 -0.02 0.68 16 30 H 0.40 0.52 9.12 -74.06 -0.68 -0.15 16 31 H 0.11 1.95 7.26 -2.39 -0.02 1.94 16 32 H 0.12 1.91 8.08 -2.39 -0.02 1.89 16 33 H 0.12 2.51 8.10 -2.39 -0.02 2.49 16 34 H 0.07 2.12 7.26 -2.39 -0.02 2.10 16 35 H 0.20 -1.28 6.40 -2.91 -0.02 -1.29 16 36 H 0.25 -4.61 8.06 -2.91 -0.02 -4.63 16 37 H 0.15 4.29 7.65 -2.91 -0.02 4.27 16 38 H 0.28 15.59 9.30 -74.06 -0.69 14.90 16 39 H 0.25 -2.14 8.14 -2.39 -0.02 -2.16 16 40 H 0.24 -1.77 8.14 -2.39 -0.02 -1.78 16 Total: -1.00 -148.21 370.96 -13.90 -162.11 By element: Atomic # 1 Polarization: 24.19 SS G_CDS: -2.20 Total: 21.99 kcal Atomic # 6 Polarization: 70.04 SS G_CDS: 5.24 Total: 75.29 kcal Atomic # 7 Polarization: -82.34 SS G_CDS: -8.11 Total: -90.44 kcal Atomic # 8 Polarization: -178.97 SS G_CDS: -7.47 Total: -186.44 kcal Atomic # 16 Polarization: 18.86 SS G_CDS: -1.37 Total: 17.49 kcal Total: -148.21 -13.90 -162.11 kcal The number of atoms in the molecule is 40 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. REAL300033812647.mol2 41 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 173.652 kcal (2) G-P(sol) polarization free energy of solvation -148.205 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 25.447 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -13.905 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -162.110 kcal (6) G-S(sol) free energy of system = (1) + (5) 11.542 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 5.38 seconds