Wall clock time and date at job start Fri Jan 17 2020 00:21:24 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 1.21922 * 1 3 3 O 1.21929 * 119.99846 * 2 1 4 4 C 1.50694 * 120.00185 * 179.97438 * 2 1 3 5 5 C 1.52998 * 109.47245 * 6.22401 * 4 2 1 6 6 H 1.08997 * 109.46674 * 305.96353 * 5 4 2 7 7 C 1.53006 * 109.47111 * 185.96951 * 5 4 2 8 8 C 1.52996 * 109.46875 * 176.68987 * 7 5 4 9 9 C 1.53001 * 109.47245 * 295.11162 * 8 7 5 10 10 C 1.52996 * 109.47245 * 179.97438 * 9 8 7 11 11 C 1.53007 * 109.46977 * 60.00139 * 10 9 8 12 12 C 1.52992 * 109.47164 * 299.99988 * 11 10 9 13 13 C 1.53001 * 109.47462 * 59.99998 * 12 11 10 14 14 N 1.46898 * 109.47274 * 65.96708 * 5 4 2 15 15 H 1.00892 * 109.47134 * 185.43422 * 14 5 4 16 16 H 1.00903 * 109.46992 * 305.43324 * 14 5 4 17 17 C 1.46893 * 109.47248 * 65.43456 * 14 5 4 18 18 C 1.50695 * 109.47366 * 185.17396 * 17 14 5 19 19 C 1.38371 * 119.87705 * 269.72166 * 18 17 14 20 20 C 1.37981 * 120.12377 * 179.76346 * 19 18 17 21 21 C 1.39391 * 119.87400 * 0.53337 * 20 19 18 22 Xx 1.56988 * 120.12088 * 179.70119 * 21 20 19 23 22 O 1.42004 * 120.00165 * 180.02562 * 22 21 20 24 23 O 1.42007 * 120.00210 * 0.02562 * 22 21 20 25 24 C 1.39396 * 119.75677 * 359.72253 * 21 20 19 26 25 C 1.37975 * 119.87596 * 0.02562 * 25 21 20 27 26 H 1.09003 * 109.47280 * 246.21689 * 4 2 1 28 27 H 1.09008 * 109.47096 * 126.22292 * 4 2 1 29 28 H 1.08999 * 109.46864 * 56.68887 * 7 5 4 30 29 H 1.09000 * 109.46974 * 296.68752 * 7 5 4 31 30 H 1.08996 * 109.47513 * 55.11447 * 8 7 5 32 31 H 1.09001 * 109.46587 * 60.00239 * 9 8 7 33 32 H 1.08996 * 109.47098 * 300.00540 * 9 8 7 34 33 H 1.09001 * 109.47153 * 180.02562 * 10 9 8 35 34 H 1.08996 * 109.47513 * 300.00285 * 10 9 8 36 35 H 1.09009 * 109.46704 * 59.99981 * 11 10 9 37 36 H 1.08999 * 109.46899 * 179.97438 * 11 10 9 38 37 H 1.09001 * 109.47461 * 299.99870 * 12 11 10 39 38 H 1.09001 * 109.47256 * 179.97438 * 12 11 10 40 39 H 1.09001 * 109.47451 * 180.02562 * 13 12 11 41 40 H 1.09001 * 109.46887 * 59.99520 * 13 12 11 42 41 H 1.09009 * 109.47297 * 305.17279 * 17 14 5 43 42 H 1.08999 * 109.47440 * 65.17194 * 17 14 5 44 43 H 1.08001 * 119.93841 * 0.02562 * 19 18 17 45 44 H 1.07997 * 120.06446 * 180.24035 * 20 19 18 46 45 H 0.96698 * 114.00517 * 179.97438 * 23 22 21 47 46 H 0.96701 * 113.99869 * 180.02562 * 24 22 21 48 47 H 1.07997 * 120.06125 * 180.02562 * 25 21 20 49 48 H 1.08003 * 119.93949 * 179.97438 * 26 25 21 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 1.9727 -1.3050 0.0006 5 6 0.9859 -2.4638 -0.1553 6 1 0.2158 -2.3909 0.6126 7 6 1.7310 -3.7918 -0.0058 8 6 0.7319 -4.9482 -0.0793 9 6 -0.2187 -4.8777 1.1175 10 6 -1.2182 -6.0337 1.0436 11 6 -0.4625 -7.3638 1.0702 12 6 0.4881 -7.4343 -0.1265 13 6 1.4876 -6.2783 -0.0527 14 7 0.3611 -2.3996 -1.4832 15 1 -0.3532 -3.1087 -1.5534 16 1 -0.0542 -1.4896 -1.6159 17 6 1.3807 -2.6279 -2.5157 18 6 0.7670 -2.4367 -3.8787 19 6 0.1991 -3.5137 -4.5361 20 6 -0.3685 -3.3435 -5.7822 21 6 -0.3593 -2.0859 -6.3834 22 8 -0.9860 -0.6050 -8.4143 23 8 -1.5857 -2.9895 -8.4786 24 6 0.2188 -1.0056 -5.7188 25 6 0.7790 -1.1862 -4.4709 26 1 2.5133 -1.4121 0.9410 27 1 2.6804 -1.3164 -0.8285 28 1 2.2433 -3.8147 0.9560 29 1 2.4613 -3.8910 -0.8089 30 1 0.1586 -4.8749 -1.0035 31 1 -0.7574 -3.9303 1.0982 32 1 0.3545 -4.9509 2.0416 33 1 -1.8958 -5.9832 1.8960 34 1 -1.7915 -5.9600 0.1195 35 1 0.1107 -7.4375 1.9945 36 1 -1.1746 -8.1873 1.0181 37 1 -0.0851 -7.3606 -1.0507 38 1 1.0268 -8.3817 -0.1073 39 1 2.1646 -6.3283 -0.9056 40 1 2.0608 -6.3520 0.8715 41 1 2.1978 -1.9188 -2.3825 42 1 1.7642 -3.6445 -2.4293 43 1 0.1965 -4.4886 -4.0713 44 1 -0.8149 -4.1839 -6.2928 45 1 -1.4012 -0.5813 -9.2873 46 1 -1.9515 -2.7698 -9.3464 47 1 0.2283 -0.0290 -6.1798 48 1 1.2276 -0.3500 -3.9552 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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 REAL300018501516.mol2 49 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 00:21:24 Heat of formation + Delta-G solvation = 27.216729 kcal Electronic energy + Delta-G solvation = -28593.399657 eV Core-core repulsion = 24577.649695 eV Total energy + Delta-G solvation = -4015.749962 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 308.205 amu Computer time = 1.16 seconds Orbital eigenvalues (eV) -42.69612 -40.80062 -39.51530 -38.79476 -35.05944 -34.64785 -33.24580 -32.98442 -32.81264 -32.61898 -31.59766 -31.46889 -27.68983 -27.53783 -24.46037 -23.83601 -23.16324 -22.93754 -21.38884 -20.74521 -20.06336 -19.47074 -19.10700 -17.44863 -16.97013 -16.87559 -16.47726 -16.27128 -16.09329 -15.83719 -15.79008 -15.65344 -15.34260 -15.22328 -15.04706 -14.94518 -14.81855 -14.62092 -14.07880 -13.65465 -13.46495 -13.37684 -13.22524 -12.94500 -12.80498 -12.65641 -12.26703 -12.00347 -11.88161 -11.75380 -11.41041 -11.30050 -11.24169 -10.93034 -10.92619 -10.81900 -10.74513 -10.42951 -10.30628 -10.30102 -9.63579 -6.68053 -2.93446 -0.97271 -0.46005 1.10839 1.85032 2.56977 2.69984 2.91491 2.97038 3.03806 3.15921 3.26232 3.29454 3.47432 3.71514 3.76879 3.81628 3.92431 4.00035 4.08941 4.17054 4.24822 4.31278 4.32749 4.38205 4.44371 4.49285 4.51549 4.52510 4.60851 4.65483 4.69636 4.73408 4.76899 4.79457 4.83794 4.97094 5.00585 5.04211 5.12065 5.16669 5.29863 5.37500 5.41309 5.42449 5.52658 5.56166 5.70407 6.28730 6.47238 8.06045 8.24238 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.722 6.722 2 C 0.457 3.543 3 O -0.745 6.745 4 C -0.194 4.194 5 C 0.071 3.929 6 H 0.129 0.871 7 C -0.135 4.135 8 C -0.089 4.089 9 C -0.130 4.130 10 C -0.122 4.122 11 C -0.129 4.129 12 C -0.121 4.121 13 C -0.113 4.113 14 N -0.496 5.496 15 H 0.440 0.560 16 H 0.433 0.567 17 C 0.028 3.972 18 C -0.106 4.106 19 C -0.006 4.006 20 C -0.106 4.106 21 C 0.332 3.668 22 O -0.755 6.755 23 O -0.735 6.735 24 C -0.121 4.121 25 C -0.033 4.033 26 H 0.102 0.898 27 H 0.120 0.880 28 H 0.095 0.905 29 H 0.129 0.871 30 H 0.110 0.890 31 H 0.071 0.929 32 H 0.052 0.948 33 H 0.042 0.958 34 H 0.079 0.921 35 H 0.044 0.956 36 H 0.048 0.952 37 H 0.080 0.920 38 H 0.050 0.950 39 H 0.093 0.907 40 H 0.049 0.951 41 H 0.151 0.849 42 H 0.204 0.796 43 H 0.243 0.757 44 H 0.184 0.816 45 H 0.333 0.667 46 H 0.336 0.664 47 H 0.162 0.838 48 H 0.190 0.810 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 4.329 -19.012 2.289 19.632 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 -0.641 6.641 2 C 0.296 3.704 3 O -0.663 6.663 4 C -0.233 4.233 5 C -0.032 4.032 6 H 0.146 0.854 7 C -0.172 4.172 8 C -0.108 4.108 9 C -0.168 4.168 10 C -0.159 4.159 11 C -0.167 4.167 12 C -0.158 4.158 13 C -0.150 4.150 14 N 0.006 4.994 15 H 0.276 0.724 16 H 0.269 0.731 17 C -0.093 4.093 18 C -0.106 4.106 19 C -0.023 4.023 20 C -0.123 4.123 21 C 0.326 3.674 22 O -0.586 6.586 23 O -0.567 6.567 24 C -0.138 4.138 25 C -0.051 4.051 26 H 0.121 0.879 27 H 0.138 0.862 28 H 0.114 0.886 29 H 0.147 0.853 30 H 0.128 0.872 31 H 0.089 0.911 32 H 0.070 0.930 33 H 0.061 0.939 34 H 0.097 0.903 35 H 0.063 0.937 36 H 0.066 0.934 37 H 0.099 0.901 38 H 0.069 0.931 39 H 0.112 0.888 40 H 0.068 0.932 41 H 0.169 0.831 42 H 0.221 0.779 43 H 0.259 0.741 44 H 0.201 0.799 45 H 0.168 0.832 46 H 0.171 0.829 47 H 0.180 0.820 48 H 0.207 0.793 Dipole moment (debyes) X Y Z Total from point charges 5.068 -18.891 3.779 19.921 hybrid contribution -1.643 1.080 -2.253 2.991 sum 3.425 -17.811 1.526 18.202 Atomic orbital electron populations 1.90631 1.18945 1.91267 1.63277 1.19523 0.86453 0.88862 0.75521 1.90787 1.74726 1.38417 1.62386 1.22882 0.99716 0.93768 1.06911 1.22793 0.99467 0.97662 0.83299 0.85361 1.22394 0.98724 0.88259 1.07812 1.21364 0.95809 0.94118 0.99459 1.21794 0.97511 0.98285 0.99162 1.21537 0.97748 0.94463 1.02184 1.21595 0.98602 0.97537 0.98975 1.21545 0.97386 0.98705 0.98212 1.21570 0.97491 0.92872 1.03079 1.44310 1.18262 1.22732 1.14108 0.72381 0.73089 1.22954 0.92235 1.13713 0.80413 1.20252 1.00023 0.92845 0.97505 1.21969 0.90971 1.02562 0.86760 1.22213 1.00644 0.95039 0.94443 1.29076 0.95396 0.96006 0.46879 1.93399 1.83256 1.44903 1.37052 1.93357 1.84425 1.41300 1.37634 1.21886 0.97406 1.00898 0.93625 1.21658 0.94917 1.00403 0.88097 0.87938 0.86187 0.88611 0.85327 0.87166 0.91077 0.92955 0.93887 0.90260 0.93687 0.93358 0.90126 0.93122 0.88844 0.93176 0.83134 0.77919 0.74050 0.79854 0.83231 0.82892 0.82033 0.79321 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -13.05 15.34 19.05 0.29 -12.76 16 2 C 0.46 6.89 7.63 71.23 0.54 7.44 16 3 O -0.75 -23.33 18.00 19.03 0.34 -22.99 16 4 C -0.19 1.52 5.17 29.85 0.15 1.68 16 5 C 0.07 -1.58 1.92 44.92 0.09 -1.50 16 6 H 0.13 -2.21 6.09 -2.39 -0.01 -2.23 16 7 C -0.13 3.83 3.72 30.60 0.11 3.94 16 8 C -0.09 2.48 2.02 -10.79 -0.02 2.46 16 9 C -0.13 2.48 4.96 30.59 0.15 2.63 16 10 C -0.12 1.84 5.92 30.60 0.18 2.02 16 11 C -0.13 1.64 5.92 30.59 0.18 1.82 16 12 C -0.12 2.16 5.92 30.59 0.18 2.34 16 13 C -0.11 2.60 5.21 30.60 0.16 2.76 16 14 N -0.50 15.36 1.68 -495.59 -0.83 14.53 16 15 H 0.44 -17.57 7.08 -89.70 -0.64 -18.21 16 16 H 0.43 -10.01 6.50 -89.69 -0.58 -10.59 16 17 C 0.03 -1.01 4.66 85.56 0.40 -0.61 16 18 C -0.11 3.24 5.35 -19.80 -0.11 3.13 16 19 C -0.01 0.18 9.68 22.24 0.22 0.40 16 20 C -0.11 1.85 9.75 22.49 0.22 2.07 16 21 C 0.33 -1.70 9.80 22.83 0.22 -1.47 16 22 O -0.75 -15.27 17.25 -127.47 -2.20 -17.47 16 23 O -0.74 -12.40 17.25 -127.47 -2.20 -14.60 16 24 C -0.12 1.23 9.75 22.49 0.22 1.45 16 25 C -0.03 0.70 9.68 22.24 0.22 0.91 16 26 H 0.10 -0.57 8.14 -2.39 -0.02 -0.59 16 27 H 0.12 -1.83 6.06 -2.38 -0.01 -1.84 16 28 H 0.10 -2.26 8.14 -2.39 -0.02 -2.28 16 29 H 0.13 -4.63 6.13 -2.39 -0.01 -4.65 16 30 H 0.11 -4.08 6.62 -2.39 -0.02 -4.10 16 31 H 0.07 -1.39 6.49 -2.39 -0.02 -1.40 16 32 H 0.05 -0.74 8.14 -2.39 -0.02 -0.76 16 33 H 0.04 -0.44 8.14 -2.39 -0.02 -0.46 16 34 H 0.08 -1.46 8.14 -2.39 -0.02 -1.48 16 35 H 0.04 -0.41 8.14 -2.38 -0.02 -0.43 16 36 H 0.05 -0.47 8.14 -2.39 -0.02 -0.49 16 37 H 0.08 -1.71 8.14 -2.39 -0.02 -1.73 16 38 H 0.05 -0.73 8.14 -2.39 -0.02 -0.75 16 39 H 0.09 -2.57 8.14 -2.39 -0.02 -2.59 16 40 H 0.05 -0.90 8.14 -2.39 -0.02 -0.92 16 41 H 0.15 -5.10 5.91 -2.38 -0.01 -5.11 16 42 H 0.20 -9.35 6.26 -2.39 -0.01 -9.37 16 43 H 0.24 -10.59 8.06 -2.91 -0.02 -10.61 16 44 H 0.18 -2.88 7.77 -2.91 -0.02 -2.90 16 45 H 0.33 5.71 8.90 -74.06 -0.66 5.05 16 46 H 0.34 4.89 8.90 -74.06 -0.66 4.23 16 47 H 0.16 -0.75 7.77 -2.91 -0.02 -0.78 16 48 H 0.19 -4.20 8.06 -2.91 -0.02 -4.23 16 Total: 0.00 -96.60 372.75 -4.43 -101.03 By element: Atomic # 1 Polarization: -76.25 SS G_CDS: -2.95 Total: -79.20 kcal Atomic # 6 Polarization: 28.36 SS G_CDS: 3.12 Total: 31.47 kcal Atomic # 7 Polarization: 15.36 SS G_CDS: -0.83 Total: 14.53 kcal Atomic # 8 Polarization: -64.07 SS G_CDS: -3.76 Total: -67.83 kcal Total: -96.60 -4.43 -101.03 kcal The number of atoms in the molecule is 48 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. REAL300018501516.mol2 49 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 128.247 kcal (2) G-P(sol) polarization free energy of solvation -96.604 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 31.643 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.426 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -101.030 kcal (6) G-S(sol) free energy of system = (1) + (5) 27.217 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.16 seconds