Wall clock time and date at job start Fri Jan 17 2020 00:21:25 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 * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV 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 00:21:25 Heat of formation + Delta-G solvation = 58.740796 kcal Electronic energy + Delta-G solvation = -28592.032671 eV Core-core repulsion = 24577.649695 eV Total energy + Delta-G solvation = -4014.382976 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 = 1.17 seconds Orbital eigenvalues (eV) -43.38020 -41.21836 -39.80401 -38.66232 -35.27879 -34.26108 -33.47902 -33.39780 -33.14360 -32.61396 -32.20969 -31.85526 -28.32146 -28.12991 -24.94288 -24.41962 -23.74395 -23.49025 -22.12332 -21.43046 -20.37177 -19.80433 -19.66726 -18.13908 -17.44263 -17.40101 -16.92938 -16.86585 -16.30793 -15.99537 -15.72199 -15.71490 -15.66171 -15.43029 -15.36317 -15.23159 -15.05738 -15.01724 -14.57618 -14.30234 -14.15642 -13.98144 -13.73525 -13.53095 -13.30902 -13.04104 -12.82560 -12.61943 -12.53994 -12.42752 -11.88735 -11.55168 -11.47854 -11.41244 -11.32058 -11.27279 -11.23921 -10.07954 -9.62773 -9.47711 -9.08472 -6.40777 -3.28104 -1.36420 -0.96184 0.32521 1.34387 1.80210 2.14278 2.18474 2.50322 2.59994 2.60571 2.74404 2.81665 2.96018 2.97883 3.05107 3.20380 3.22311 3.38262 3.46683 3.49229 3.60089 3.64888 3.71166 3.79067 3.80509 3.85282 3.88648 3.92569 4.01464 4.05735 4.08776 4.14497 4.17946 4.30637 4.32280 4.41261 4.45810 4.50201 4.58755 4.65559 4.68356 4.74279 4.79120 4.90842 4.92191 4.93892 5.06694 6.34833 6.53558 8.60381 8.88494 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.698 6.698 2 C 0.480 3.520 3 O -0.660 6.660 4 C -0.217 4.217 5 C 0.050 3.950 6 H 0.146 0.854 7 C -0.146 4.146 8 C -0.098 4.098 9 C -0.126 4.126 10 C -0.121 4.121 11 C -0.124 4.124 12 C -0.121 4.121 13 C -0.114 4.114 14 N -0.497 5.497 15 H 0.415 0.585 16 H 0.441 0.559 17 C 0.032 3.968 18 C -0.146 4.146 19 C -0.055 4.055 20 C -0.108 4.108 21 C 0.328 3.672 22 O -0.641 6.641 23 O -0.654 6.654 24 C -0.104 4.104 25 C -0.045 4.045 26 H 0.107 0.893 27 H 0.082 0.918 28 H 0.108 0.892 29 H 0.085 0.915 30 H 0.061 0.939 31 H 0.066 0.934 32 H 0.074 0.926 33 H 0.067 0.933 34 H 0.061 0.939 35 H 0.064 0.936 36 H 0.064 0.936 37 H 0.061 0.939 38 H 0.065 0.935 39 H 0.065 0.935 40 H 0.070 0.930 41 H 0.149 0.851 42 H 0.144 0.856 43 H 0.169 0.831 44 H 0.179 0.821 45 H 0.343 0.657 46 H 0.341 0.659 47 H 0.181 0.819 48 H 0.175 0.825 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.764 -15.182 -0.568 15.295 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 -0.616 6.616 2 C 0.314 3.686 3 O -0.572 6.572 4 C -0.257 4.257 5 C -0.052 4.052 6 H 0.163 0.837 7 C -0.183 4.183 8 C -0.116 4.116 9 C -0.163 4.163 10 C -0.159 4.159 11 C -0.162 4.162 12 C -0.158 4.158 13 C -0.151 4.151 14 N 0.005 4.995 15 H 0.246 0.754 16 H 0.281 0.719 17 C -0.090 4.090 18 C -0.147 4.147 19 C -0.073 4.073 20 C -0.126 4.126 21 C 0.315 3.685 22 O -0.471 6.471 23 O -0.483 6.483 24 C -0.121 4.121 25 C -0.063 4.063 26 H 0.126 0.874 27 H 0.100 0.900 28 H 0.127 0.873 29 H 0.104 0.896 30 H 0.079 0.921 31 H 0.085 0.915 32 H 0.092 0.908 33 H 0.086 0.914 34 H 0.080 0.920 35 H 0.083 0.917 36 H 0.082 0.918 37 H 0.080 0.920 38 H 0.084 0.916 39 H 0.083 0.917 40 H 0.089 0.911 41 H 0.166 0.834 42 H 0.162 0.838 43 H 0.186 0.814 44 H 0.196 0.804 45 H 0.179 0.821 46 H 0.177 0.823 47 H 0.198 0.802 48 H 0.193 0.807 Dipole moment (debyes) X Y Z Total from point charges 2.490 -14.990 0.837 15.218 hybrid contribution -1.043 0.031 -2.091 2.337 sum 1.447 -14.959 -1.255 15.081 Atomic orbital electron populations 1.90680 1.17316 1.89917 1.63689 1.18297 0.86429 0.86315 0.77556 1.90831 1.73633 1.33324 1.59376 1.23531 0.99224 0.97665 1.05243 1.23281 1.01095 0.98892 0.81970 0.83690 1.22444 0.98585 0.90726 1.06567 1.21375 0.96283 0.95123 0.98832 1.21766 0.97337 0.98929 0.98279 1.21536 0.97635 0.94342 1.02343 1.21568 0.98505 0.97448 0.98634 1.21536 0.97335 0.98376 0.98589 1.21573 0.97705 0.93058 1.02806 1.44523 1.17292 1.22283 1.15374 0.75365 0.71883 1.22560 0.93185 1.09991 0.83301 1.19992 1.03178 0.94677 0.96829 1.21140 0.95346 0.99874 0.90947 1.21638 1.00151 0.97410 0.93386 1.28972 0.90887 0.92502 0.56100 1.93457 1.83167 1.32835 1.37593 1.93444 1.83464 1.33875 1.37520 1.21739 0.96050 1.01949 0.92390 1.21377 0.96062 0.97987 0.90908 0.87428 0.89967 0.87314 0.89617 0.92051 0.91510 0.90764 0.91423 0.92015 0.91732 0.91762 0.92022 0.91581 0.91669 0.91100 0.83365 0.83792 0.81363 0.80418 0.82114 0.82272 0.80201 0.80728 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 -0.70 -6.59 15.34 -20.23 -0.31 -6.90 16 2 C 0.48 3.87 7.63 36.00 0.27 4.14 16 3 O -0.66 -9.99 18.00 -20.23 -0.36 -10.35 16 4 C -0.22 0.39 5.17 -27.89 -0.14 0.25 16 5 C 0.05 -0.40 1.92 -67.71 -0.13 -0.53 16 6 H 0.15 -0.93 6.09 -51.93 -0.32 -1.25 16 7 C -0.15 1.52 3.72 -26.73 -0.10 1.42 16 8 C -0.10 1.00 2.02 -90.62 -0.18 0.82 16 9 C -0.13 0.97 4.96 -26.73 -0.13 0.84 16 10 C -0.12 0.77 5.92 -26.73 -0.16 0.61 16 11 C -0.12 0.70 5.92 -26.73 -0.16 0.54 16 12 C -0.12 0.83 5.92 -26.73 -0.16 0.67 16 13 C -0.11 0.96 5.21 -26.73 -0.14 0.83 16 14 N -0.50 5.81 1.68 -108.00 -0.18 5.63 16 15 H 0.42 -6.34 7.08 -39.30 -0.28 -6.62 16 16 H 0.44 -3.85 6.50 -39.29 -0.26 -4.10 16 17 C 0.03 -0.42 4.66 -4.98 -0.02 -0.44 16 18 C -0.15 1.65 5.35 -104.53 -0.56 1.09 16 19 C -0.05 0.62 9.68 -39.63 -0.38 0.23 16 20 C -0.11 0.73 9.75 -39.25 -0.38 0.35 16 21 C 0.33 -0.94 9.80 -38.72 -0.38 -1.32 16 22 O -0.64 -3.59 17.25 -57.73 -1.00 -4.58 16 23 O -0.65 -3.35 17.25 -57.73 -1.00 -4.35 16 24 C -0.10 0.53 9.75 -39.25 -0.38 0.15 16 25 C -0.05 0.38 9.68 -39.63 -0.38 0.00 16 26 H 0.11 -0.11 8.14 -51.93 -0.42 -0.54 16 27 H 0.08 -0.36 6.06 -51.92 -0.31 -0.67 16 28 H 0.11 -0.97 8.14 -51.93 -0.42 -1.39 16 29 H 0.09 -1.06 6.13 -51.93 -0.32 -1.38 16 30 H 0.06 -0.80 6.62 -51.93 -0.34 -1.14 16 31 H 0.07 -0.53 6.49 -51.93 -0.34 -0.86 16 32 H 0.07 -0.47 8.14 -51.93 -0.42 -0.90 16 33 H 0.07 -0.34 8.14 -51.93 -0.42 -0.77 16 34 H 0.06 -0.43 8.14 -51.93 -0.42 -0.85 16 35 H 0.06 -0.31 8.14 -51.92 -0.42 -0.73 16 36 H 0.06 -0.31 8.14 -51.93 -0.42 -0.73 16 37 H 0.06 -0.45 8.14 -51.93 -0.42 -0.88 16 38 H 0.07 -0.39 8.14 -51.93 -0.42 -0.81 16 39 H 0.06 -0.60 8.14 -51.93 -0.42 -1.03 16 40 H 0.07 -0.50 8.14 -51.93 -0.42 -0.93 16 41 H 0.15 -1.81 5.91 -51.92 -0.31 -2.12 16 42 H 0.14 -2.31 6.26 -51.93 -0.32 -2.64 16 43 H 0.17 -2.52 8.06 -52.49 -0.42 -2.94 16 44 H 0.18 -1.11 7.77 -52.49 -0.41 -1.52 16 45 H 0.34 1.08 8.90 45.56 0.41 1.48 16 46 H 0.34 0.99 8.90 45.56 0.41 1.40 16 47 H 0.18 -0.72 7.77 -52.49 -0.41 -1.13 16 48 H 0.18 -1.60 8.06 -52.48 -0.42 -2.02 16 LS Contribution 372.75 15.07 5.62 5.62 Total: 0.00 -31.30 372.75 -9.05 -40.35 By element: Atomic # 1 Polarization: -26.77 SS G_CDS: -8.30 Total: -35.07 kcal Atomic # 6 Polarization: 13.17 SS G_CDS: -3.52 Total: 9.65 kcal Atomic # 7 Polarization: 5.81 SS G_CDS: -0.18 Total: 5.63 kcal Atomic # 8 Polarization: -23.52 SS G_CDS: -2.67 Total: -26.18 kcal Total LS contribution 5.62 Total: 5.62 kcal Total: -31.30 -9.05 -40.35 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 99.088 kcal (2) G-P(sol) polarization free energy of solvation -31.298 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 67.790 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.050 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -40.347 kcal (6) G-S(sol) free energy of system = (1) + (5) 58.741 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.17 seconds