Wall clock time and date at job start Mon Jan 13 2020 22:38:29 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 1.21918 * 1 3 3 O 1.21927 * 119.99760 * 2 1 4 4 C 1.50696 * 120.00439 * 180.02562 * 2 1 3 5 5 O 1.42901 * 109.46812 * 359.97438 * 4 2 1 6 6 C 1.35915 * 117.00262 * 180.02562 * 5 4 2 7 7 C 1.38810 * 119.98264 * 359.97438 * 6 5 4 8 8 C 1.38286 * 120.24208 * 180.02562 * 7 6 5 9 9 C 1.37963 * 120.20142 * 0.02562 * 8 7 6 10 10 C 1.39603 * 119.97105 * 359.97438 * 9 8 7 11 11 C 1.47861 * 120.11962 * 179.97438 * 10 9 8 12 12 O 1.21547 * 120.00214 * 230.76397 * 11 10 9 13 13 N 1.34781 * 119.99485 * 50.77358 * 11 10 9 14 14 C 1.46925 * 120.63369 * 356.18692 * 13 11 10 15 15 C 1.53198 * 108.77405 * 126.36905 * 14 13 11 16 16 C 1.53037 * 109.31133 * 54.63756 * 15 14 13 17 17 C 1.53042 * 109.53790 * 298.63219 * 16 15 14 18 Xx 1.57008 * 109.50052 * 181.31472 * 17 16 15 19 18 O 1.41991 * 120.00147 * 149.99700 * 18 17 16 20 19 O 1.42007 * 119.99684 * 330.00462 * 18 17 16 21 20 C 1.46928 * 120.62532 * 176.16619 * 13 11 10 22 21 C 1.38490 * 119.98661 * 180.28308 * 6 5 4 23 22 H 1.08997 * 109.47277 * 239.99641 * 4 2 1 24 23 H 1.08996 * 109.47381 * 119.99361 * 4 2 1 25 24 H 1.08008 * 119.87887 * 359.97438 * 7 6 5 26 25 H 1.07998 * 119.89997 * 179.97438 * 8 7 6 27 26 H 1.08007 * 120.01482 * 179.97438 * 9 8 7 28 27 H 1.09000 * 109.58552 * 6.58929 * 14 13 11 29 28 H 1.08997 * 109.70573 * 246.23001 * 14 13 11 30 29 H 1.08998 * 109.49961 * 294.68694 * 15 14 13 31 30 H 1.08995 * 109.49465 * 174.58508 * 15 14 13 32 31 H 1.08998 * 109.46159 * 178.61187 * 16 15 14 33 32 H 1.09009 * 109.46314 * 58.65075 * 16 15 14 34 33 H 1.08993 * 109.50193 * 301.38168 * 17 16 15 35 34 H 0.96696 * 114.00007 * 180.02562 * 19 18 17 36 35 H 0.96700 * 113.99903 * 359.97438 * 20 18 17 37 36 H 1.09000 * 109.58309 * 113.84486 * 21 13 11 38 37 H 1.09002 * 109.58998 * 353.41538 * 21 13 11 39 38 H 1.08002 * 120.10496 * 359.97438 * 22 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 1.8288 1.0559 0.0000 4 6 1.9728 -1.3050 -0.0006 5 8 1.0442 -2.3912 -0.0005 6 6 1.5636 -3.6472 -0.0004 7 6 2.9398 -3.8286 -0.0010 8 6 3.4741 -5.1041 -0.0015 9 6 2.6425 -6.2049 -0.0019 10 6 1.2572 -6.0324 -0.0013 11 6 0.3628 -7.2099 -0.0023 12 8 -0.5352 -7.2903 -0.8175 13 7 0.5434 -8.1939 0.9008 14 6 1.6740 -8.1516 1.8381 15 6 1.1370 -8.2980 3.2654 16 6 0.2898 -9.5690 3.3595 17 6 -0.9009 -9.4624 2.4039 18 8 -3.1859 -10.6775 2.2888 19 8 -1.1918 -11.9935 2.8730 20 6 -0.3870 -9.3292 0.9669 21 6 0.7197 -4.7452 -0.0062 22 1 2.5995 -1.3631 0.8893 23 1 2.5993 -1.3624 -0.8906 24 1 3.5957 -2.9705 -0.0019 25 1 4.5457 -5.2389 -0.0024 26 1 3.0631 -7.1998 -0.0027 27 1 2.1948 -7.1992 1.7397 28 1 2.3622 -8.9685 1.6210 29 1 0.5230 -7.4324 3.5137 30 1 1.9717 -8.3648 3.9631 31 1 -0.0733 -9.6887 4.3802 32 1 0.8978 -10.4318 3.0870 33 1 -1.4961 -8.5861 2.6606 34 1 -3.6472 -11.5215 2.3878 35 1 -0.2364 -11.9451 3.0143 36 1 0.1311 -10.2435 0.6779 37 1 -1.2261 -9.1537 0.2936 38 1 -0.3512 -4.6054 -0.0104 There are 57 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 57 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=WATER REAL300009850831.mol2 39 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 22:38:29 Heat of formation + Delta-G solvation = -126.380924 kcal Electronic energy + Delta-G solvation = -25491.395378 eV Core-core repulsion = 21339.200613 eV Total energy + Delta-G solvation = -4152.194765 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 295.133 amu Computer time = 0.98 seconds Orbital eigenvalues (eV) -42.07270 -40.99312 -39.64997 -38.89121 -38.04833 -35.10651 -34.51388 -32.97307 -32.77174 -32.69836 -32.13203 -31.04038 -28.94570 -27.25870 -24.72358 -24.19189 -23.40668 -22.15247 -20.90567 -20.37505 -19.32765 -18.13227 -17.51097 -17.29280 -17.23238 -17.06530 -16.54138 -16.20685 -15.76281 -15.63964 -15.51272 -15.46685 -15.36501 -15.19105 -14.94792 -14.67161 -14.43324 -14.29333 -13.86239 -13.63401 -13.36857 -12.85404 -12.59853 -12.43212 -12.25612 -12.12826 -11.91824 -11.33580 -11.26476 -11.02595 -10.60180 -10.48258 -10.31637 -10.09609 -9.91651 -9.85675 -9.26949 -6.65117 -2.32954 -0.20052 0.34113 1.20522 1.45244 2.23518 2.57659 2.62120 2.76915 2.79086 3.12646 3.19355 3.58748 3.63395 3.71244 3.90745 3.99191 4.01483 4.07149 4.16043 4.25023 4.32102 4.35982 4.36949 4.43590 4.44442 4.54956 4.76598 4.81306 4.84332 5.05190 5.06944 5.11792 5.26147 5.35551 5.62684 5.80837 6.38824 6.39846 6.64701 6.85281 7.73443 8.09009 Molecular weight = 295.13amu Principal moments of inertia in cm(-1) A = 0.023421 B = 0.003399 C = 0.003244 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1195.245957 B = 8235.111994 C = 8628.969969 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.718 6.718 2 C 0.474 3.526 3 O -0.723 6.723 4 C 0.022 3.978 5 O -0.324 6.324 6 C 0.100 3.900 7 C -0.192 4.192 8 C -0.061 4.061 9 C -0.114 4.114 10 C -0.093 4.093 11 C 0.574 3.426 12 O -0.558 6.558 13 N -0.584 5.584 14 C 0.062 3.938 15 C -0.107 4.107 16 C -0.166 4.166 17 C 0.347 3.653 18 O -0.715 6.715 19 O -0.757 6.757 20 C 0.066 3.934 21 C -0.129 4.129 22 H 0.094 0.906 23 H 0.088 0.912 24 H 0.140 0.860 25 H 0.180 0.820 26 H 0.181 0.819 27 H 0.127 0.873 28 H 0.133 0.867 29 H 0.082 0.918 30 H 0.163 0.837 31 H 0.124 0.876 32 H 0.136 0.864 33 H 0.156 0.844 34 H 0.335 0.665 35 H 0.316 0.684 36 H 0.134 0.866 37 H 0.098 0.902 38 H 0.109 0.891 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 15.592 -24.966 8.159 30.545 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 -0.635 6.635 2 C 0.312 3.688 3 O -0.642 6.642 4 C -0.055 4.055 5 O -0.237 6.237 6 C 0.054 3.946 7 C -0.211 4.211 8 C -0.079 4.079 9 C -0.132 4.132 10 C -0.096 4.096 11 C 0.364 3.636 12 O -0.435 6.435 13 N -0.319 5.319 14 C -0.057 4.057 15 C -0.144 4.144 16 C -0.203 4.203 17 C 0.319 3.681 18 O -0.546 6.546 19 O -0.584 6.584 20 C -0.055 4.055 21 C -0.148 4.148 22 H 0.112 0.888 23 H 0.106 0.894 24 H 0.157 0.843 25 H 0.197 0.803 26 H 0.198 0.802 27 H 0.145 0.855 28 H 0.151 0.849 29 H 0.101 0.899 30 H 0.181 0.819 31 H 0.142 0.858 32 H 0.154 0.846 33 H 0.174 0.826 34 H 0.169 0.831 35 H 0.148 0.852 36 H 0.152 0.848 37 H 0.116 0.884 38 H 0.127 0.873 Dipole moment (debyes) X Y Z Total from point charges 14.316 -23.952 7.511 28.898 hybrid contribution -0.907 -0.472 -0.126 1.030 sum 13.410 -24.424 7.386 28.826 Atomic orbital electron populations 1.90632 1.19983 1.91232 1.61605 1.18922 0.86487 0.87622 0.75775 1.90658 1.74376 1.35061 1.64149 1.23619 0.92831 0.86032 1.03019 1.86273 1.36749 1.12640 1.88060 1.19480 0.93707 0.84522 0.96898 1.21831 0.92451 1.01311 1.05474 1.21359 1.02183 0.89414 0.94906 1.21573 0.89479 1.01591 1.00577 1.19250 0.94955 0.89985 1.05442 1.18607 0.83018 0.81819 0.80125 1.90872 1.34630 1.78572 1.39410 1.48179 1.26506 1.20978 1.36240 1.23090 0.87355 1.08363 0.86926 1.22493 1.00202 0.93468 0.98271 1.23248 0.92330 1.03149 1.01561 1.32983 0.82281 0.53826 0.98995 1.93350 1.36206 1.29158 1.95917 1.94171 1.22536 1.46024 1.95706 1.22145 0.96679 0.92824 0.93877 1.20246 0.99370 0.90104 1.05122 0.88802 0.89384 0.84261 0.80285 0.80174 0.85506 0.84905 0.89886 0.81929 0.85802 0.84642 0.82649 0.83067 0.85172 0.84832 0.88366 0.87296 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 -0.72 -52.98 17.40 25.18 0.44 -52.54 16 2 C 0.47 31.12 8.13 71.23 0.58 31.70 16 3 O -0.72 -51.12 18.00 19.03 0.34 -50.78 16 4 C 0.02 1.04 5.30 71.23 0.38 1.41 16 5 O -0.32 -15.10 9.67 -73.61 -0.71 -15.81 16 6 C 0.10 3.33 6.68 22.47 0.15 3.48 16 7 C -0.19 -4.47 9.03 22.42 0.20 -4.27 16 8 C -0.06 -0.76 10.03 22.22 0.22 -0.54 16 9 C -0.11 -1.21 7.36 22.53 0.17 -1.05 16 10 C -0.09 -1.84 5.00 -20.10 -0.10 -1.94 16 11 C 0.57 11.28 7.24 86.79 0.63 11.91 16 12 O -0.56 -17.04 16.47 -3.86 -0.06 -17.10 16 13 N -0.58 -5.10 2.97 -822.27 -2.44 -7.54 16 14 C 0.06 -0.12 5.38 86.36 0.46 0.35 16 15 C -0.11 0.52 6.08 30.67 0.19 0.71 16 16 C -0.17 0.13 4.84 30.62 0.15 0.28 16 17 C 0.35 3.54 5.69 30.67 0.17 3.71 16 18 O -0.71 -26.53 17.78 -127.47 -2.27 -28.80 16 19 O -0.76 -23.17 17.65 -127.47 -2.25 -25.42 16 20 C 0.07 0.72 6.42 86.36 0.55 1.27 16 21 C -0.13 -3.87 9.68 22.63 0.22 -3.65 16 22 H 0.09 3.76 7.66 -2.39 -0.02 3.74 16 23 H 0.09 3.64 7.66 -2.39 -0.02 3.62 16 24 H 0.14 3.12 6.28 -2.91 -0.02 3.11 16 25 H 0.18 0.68 8.06 -2.91 -0.02 0.66 16 26 H 0.18 0.18 7.07 -2.91 -0.02 0.16 16 27 H 0.13 -0.17 4.55 -2.39 -0.01 -0.18 16 28 H 0.13 -1.16 8.14 -2.39 -0.02 -1.17 16 29 H 0.08 -0.18 8.14 -2.39 -0.02 -0.20 16 30 H 0.16 -1.82 8.14 -2.39 -0.02 -1.84 16 31 H 0.12 -0.10 8.14 -2.39 -0.02 -0.12 16 32 H 0.14 -0.59 6.83 -2.38 -0.02 -0.61 16 33 H 0.16 1.41 8.14 -2.39 -0.02 1.39 16 34 H 0.34 11.92 9.20 -74.06 -0.68 11.24 16 35 H 0.32 5.89 7.00 -74.06 -0.52 5.37 16 36 H 0.13 0.90 8.14 -2.39 -0.02 0.88 16 37 H 0.10 1.86 7.03 -2.39 -0.02 1.84 16 38 H 0.11 3.80 8.06 -2.91 -0.02 3.77 16 Total: -1.00 -118.51 325.03 -4.47 -122.97 By element: Atomic # 1 Polarization: 33.14 SS G_CDS: -1.48 Total: 31.66 kcal Atomic # 6 Polarization: 39.39 SS G_CDS: 3.97 Total: 43.37 kcal Atomic # 7 Polarization: -5.10 SS G_CDS: -2.44 Total: -7.54 kcal Atomic # 8 Polarization: -185.95 SS G_CDS: -4.51 Total: -190.46 kcal Total: -118.51 -4.47 -122.97 kcal The number of atoms in the molecule is 38 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. REAL300009850831.mol2 39 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 -3.408 kcal (2) G-P(sol) polarization free energy of solvation -118.508 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -121.915 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.466 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -122.973 kcal (6) G-S(sol) free energy of system = (1) + (5) -126.381 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.98 seconds