Wall clock time and date at job start Wed Jan 15 2020 13:18:22 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 C 2 2 C 1.53006 * 1 3 3 C 1.52997 * 109.47127 * 2 1 4 4 N 1.46496 * 109.46953 * 179.97438 * 3 2 1 5 5 C 1.46502 * 119.99858 * 90.00546 * 4 3 2 6 6 C 1.53000 * 109.47492 * 89.99761 * 5 4 3 7 7 N 1.46493 * 109.47156 * 180.02562 * 6 5 4 8 8 C 1.34784 * 120.00015 * 180.02562 * 7 6 5 9 9 O 1.21591 * 120.00008 * 359.97438 * 8 7 6 10 10 C 1.47509 * 119.99813 * 179.97438 * 8 7 6 11 11 N 1.31171 * 122.58643 * 0.29311 * 10 8 7 12 12 S 1.56188 * 108.94206 * 179.97438 * 11 10 8 13 13 N 1.69346 * 97.39697 * 359.97438 * 12 11 10 14 14 C 1.30919 * 106.29727 * 359.75299 * 13 12 11 15 15 O 1.35793 * 123.73651 * 180.02562 * 14 13 12 16 16 C 1.34774 * 120.00360 * 269.99772 * 4 3 2 17 17 O 1.21283 * 120.00105 * 179.97438 * 16 4 3 18 18 C 1.50702 * 119.99903 * 0.02562 * 16 4 3 19 Xx 1.81006 * 109.47075 * 179.97438 * 18 16 4 20 19 F 6.69021 * 127.98930 * 74.12560 * 2 1 3 21 20 F 1.61000 * 89.99830 * 134.99797 * 19 18 16 22 21 F 1.61001 * 89.99702 * 314.99624 * 19 18 16 23 22 F 1.61003 * 89.99590 * 224.99766 * 19 18 16 24 23 F 1.61007 * 89.99811 * 44.99836 * 19 18 16 25 24 H 1.09001 * 109.47002 * 299.99574 * 1 2 3 26 25 H 1.08993 * 109.46955 * 60.00011 * 1 2 3 27 26 H 1.09000 * 109.47050 * 179.97438 * 1 2 3 28 27 H 1.09001 * 109.46801 * 120.00272 * 2 1 3 29 28 H 1.09001 * 109.46998 * 239.99868 * 2 1 3 30 29 H 1.08996 * 109.46952 * 300.00302 * 3 2 1 31 30 H 1.09001 * 109.46832 * 60.00321 * 3 2 1 32 31 H 1.09002 * 109.47168 * 210.00225 * 5 4 3 33 32 H 1.09005 * 109.47097 * 329.99402 * 5 4 3 34 33 H 1.08996 * 109.46744 * 299.99966 * 6 5 4 35 34 H 1.08997 * 109.47280 * 60.00025 * 6 5 4 36 35 H 0.97005 * 120.00694 * 359.97438 * 7 6 5 37 36 H 1.08999 * 109.46672 * 299.99588 * 18 16 4 38 37 H 1.08995 * 109.47150 * 59.99358 * 18 16 4 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5301 0.0000 0.0000 3 6 2.0401 1.4425 0.0000 4 7 3.5050 1.4424 0.0006 5 6 4.2380 1.4423 -1.2678 6 6 4.4932 2.8848 -1.7096 7 7 5.2257 2.8846 -2.9783 8 6 5.5633 4.0518 -3.5617 9 8 5.2594 5.1049 -3.0353 10 6 6.3013 4.0515 -4.8389 11 7 6.6494 2.9462 -5.4535 12 16 7.4100 3.3144 -6.7670 13 7 7.3249 4.9978 -6.6036 14 6 6.6765 5.2265 -5.4895 15 8 6.4070 6.4701 -5.0154 16 6 4.1785 1.4426 1.1680 17 8 5.3913 1.4421 1.1685 18 6 3.4245 1.4423 2.4729 19 9 5.6480 1.4422 5.0716 20 9 3.7346 2.5802 4.5888 21 9 5.4656 0.3036 3.1093 22 9 3.7345 0.3033 4.5882 23 9 5.4658 2.5805 3.1098 24 1 -0.3633 0.5138 0.8900 25 1 -0.3633 0.5138 -0.8899 26 1 -0.3633 -1.0277 -0.0005 27 1 1.8933 -0.5139 0.8900 28 1 1.8934 -0.5139 -0.8900 29 1 1.6767 1.9563 -0.8899 30 1 1.6767 1.9562 0.8900 31 1 5.1904 0.9284 -1.1371 32 1 3.6492 0.9284 -2.0277 33 1 3.5409 3.3985 -1.8404 34 1 5.0820 3.3987 -0.9498 35 1 5.4684 2.0445 -3.3982 36 1 2.7976 2.3321 2.5304 37 1 2.7980 0.5522 2.5303 RHF calculation, no. of doubly occupied orbitals= 67 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) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300032107896.mol2 38 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 13:18:22 Heat of formation + Delta-G solvation = 221.592250 kcal Electronic energy + Delta-G solvation = -33554.981899 eV Core-core repulsion = 27695.711280 eV Total energy + Delta-G solvation = -5859.270620 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 365.084 amu Computer time = 47.57 seconds Orbital eigenvalues (eV) -44.29428 -44.12732 -43.92421 -43.83320 -43.24554 -41.75239 -41.25054 -39.46660 -38.01213 -36.23513 -34.79607 -33.93147 -32.43741 -32.01648 -29.63929 -27.51953 -26.86749 -24.29553 -22.83620 -22.32771 -21.07338 -20.47453 -19.57523 -18.98319 -18.46002 -17.93382 -17.29309 -16.86110 -16.74087 -15.91113 -15.79532 -15.64822 -15.33075 -15.17747 -14.99218 -14.77136 -14.65642 -14.54777 -14.50597 -14.36450 -14.08985 -14.03831 -13.83283 -13.66616 -13.63786 -13.55193 -13.41734 -13.37020 -13.23821 -13.05840 -12.82378 -12.60911 -12.46695 -12.40116 -12.23503 -12.22074 -11.68993 -11.64867 -11.50229 -11.37748 -11.10263 -11.04736 -10.60180 -10.24180 -10.21093 -9.89922 -8.58971 -5.04595 -4.57375 -2.94544 -0.45038 0.69454 0.74985 0.92428 1.30258 1.53800 2.04885 2.43962 2.47514 2.84964 2.96379 3.64720 3.74206 3.85179 3.87998 3.98889 4.10125 4.33024 4.33685 4.50598 4.52909 4.61869 4.68504 4.79749 4.91614 5.02774 5.27397 5.32766 5.34245 5.55057 5.69226 6.16118 6.31344 6.51676 7.07807 7.19142 Molecular weight = 365.08amu Principal moments of inertia in cm(-1) A = 0.012879 B = 0.002426 C = 0.002231 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2173.570365 B =11539.512869 C =12547.372658 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.156 4.156 2 C -0.149 4.149 3 C 0.070 3.930 4 N -0.574 5.574 5 C 0.118 3.882 6 C 0.104 3.896 7 N -0.700 5.700 8 C 0.604 3.396 9 O -0.553 6.553 10 C -0.085 4.085 11 N -0.469 5.469 12 S 0.518 5.482 13 N -0.644 5.644 14 C 0.354 3.646 15 O -0.732 6.732 16 C 0.459 3.541 17 O -0.503 6.503 18 C 0.374 3.626 19 F -0.238 7.238 20 F -0.190 7.190 21 F -0.130 7.130 22 F -0.184 7.184 23 F -0.138 7.138 24 H 0.074 0.926 25 H 0.057 0.943 26 H 0.057 0.943 27 H 0.081 0.919 28 H 0.073 0.927 29 H 0.118 0.882 30 H 0.123 0.877 31 H 0.089 0.911 32 H 0.140 0.860 33 H 0.083 0.917 34 H 0.042 0.958 35 H 0.418 0.582 36 H 0.244 0.756 37 H 0.247 0.753 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -20.552 -21.641 10.888 31.769 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 C -0.214 4.214 2 C -0.187 4.187 3 C -0.050 4.050 4 N -0.307 5.307 5 C -0.005 4.005 6 C -0.020 4.020 7 N -0.356 5.356 8 C 0.385 3.615 9 O -0.429 6.429 10 C -0.274 4.274 11 N -0.319 5.319 12 S 0.558 5.442 13 N -0.518 5.518 14 C 0.138 3.862 15 O -0.644 6.644 16 C 0.244 3.756 17 O -0.379 6.379 18 C 0.331 3.669 19 F -0.238 7.238 20 F -0.189 7.189 21 F -0.128 7.128 22 F -0.183 7.183 23 F -0.137 7.137 24 H 0.093 0.907 25 H 0.076 0.924 26 H 0.076 0.924 27 H 0.099 0.901 28 H 0.091 0.909 29 H 0.136 0.864 30 H 0.141 0.859 31 H 0.107 0.893 32 H 0.158 0.842 33 H 0.101 0.899 34 H 0.060 0.940 35 H 0.255 0.745 36 H 0.260 0.740 37 H 0.263 0.737 Dipole moment (debyes) X Y Z Total from point charges -19.459 -21.452 9.998 30.640 hybrid contribution 0.474 1.003 1.376 1.767 sum -18.986 -20.449 11.373 30.133 Atomic orbital electron populations 1.21745 0.93705 1.02716 1.03189 1.22083 0.97263 0.94992 1.04368 1.22744 0.74463 0.99672 1.08110 1.47903 1.08831 1.71335 1.02602 1.21731 0.99919 0.94196 0.84613 1.21756 0.96925 0.99078 0.84254 1.45344 1.58504 1.07635 1.24076 1.16907 0.78222 0.84152 0.82176 1.90786 1.54965 1.33100 1.64080 1.22523 1.13189 0.89020 1.02641 1.71919 1.15124 1.32196 1.12634 1.80979 1.45543 0.99871 1.17828 1.77080 1.37977 1.10454 1.26247 1.21182 0.85825 0.92917 0.86287 1.93851 1.73938 1.20602 1.76035 1.20796 0.89315 0.79467 0.86027 1.91087 1.14750 1.46831 1.85215 1.32777 0.61340 1.17121 0.55664 1.99999 1.65714 1.99992 1.58055 1.99918 1.40554 1.95454 1.82937 1.99921 1.76353 1.97377 1.39187 1.99918 1.40642 1.95436 1.82287 1.99922 1.77051 1.97152 1.39553 0.90678 0.92376 0.92400 0.90052 0.90850 0.86385 0.85891 0.89277 0.84245 0.89914 0.93957 0.74459 0.73990 0.73715 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 989. 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 C -0.16 0.71 9.91 71.98 0.71 1.42 16 2 C -0.15 0.81 6.26 30.60 0.19 1.01 16 3 C 0.07 -0.36 5.21 86.38 0.45 0.09 16 4 N -0.57 -2.45 2.47 -821.82 -2.03 -4.48 16 5 C 0.12 1.20 5.52 86.38 0.48 1.68 16 6 C 0.10 2.29 6.00 86.38 0.52 2.81 16 7 N -0.70 -21.48 5.55 -466.31 -2.59 -24.07 16 8 C 0.60 28.34 7.81 86.69 0.68 29.02 16 9 O -0.55 -31.28 15.72 13.49 0.21 -31.06 16 10 C -0.09 -4.38 6.69 41.98 0.28 -4.10 16 11 N -0.47 -19.54 10.83 -77.90 -0.84 -20.39 16 12 S 0.52 20.91 24.20 -56.49 -1.37 19.55 16 13 N -0.64 -36.55 12.18 -177.23 -2.16 -38.71 16 14 C 0.35 22.39 8.19 85.12 0.70 23.09 16 15 O -0.73 -55.53 17.64 -73.74 -1.30 -56.83 16 16 C 0.46 4.71 7.00 87.66 0.61 5.32 16 17 O -0.50 -12.25 12.04 -3.04 -0.04 -12.28 16 18 C 0.37 1.00 4.02 71.24 0.29 1.29 16 19 F -0.24 -9.31 16.66 44.97 0.75 -8.56 16 20 F -0.19 -4.54 15.88 44.97 0.71 -3.83 16 21 F -0.13 -3.76 13.71 44.97 0.62 -3.15 16 22 F -0.18 -4.05 15.88 44.97 0.71 -3.34 16 23 F -0.14 -4.42 13.71 44.97 0.62 -3.80 16 24 H 0.07 -0.54 8.14 -2.39 -0.02 -0.56 16 25 H 0.06 -0.17 8.14 -2.39 -0.02 -0.19 16 26 H 0.06 -0.14 8.14 -2.39 -0.02 -0.16 16 27 H 0.08 -0.66 7.22 -2.39 -0.02 -0.68 16 28 H 0.07 -0.21 8.14 -2.39 -0.02 -0.23 16 29 H 0.12 -0.58 8.07 -2.39 -0.02 -0.60 16 30 H 0.12 -1.63 6.44 -2.39 -0.02 -1.64 16 31 H 0.09 1.26 7.42 -2.39 -0.02 1.24 16 32 H 0.14 0.45 8.07 -2.38 -0.02 0.43 16 33 H 0.08 1.65 8.14 -2.39 -0.02 1.63 16 34 H 0.04 1.22 8.14 -2.39 -0.02 1.20 16 35 H 0.42 10.47 7.96 -92.70 -0.74 9.73 16 36 H 0.24 -2.22 6.91 -2.39 -0.02 -2.24 16 37 H 0.25 -2.51 6.69 -2.39 -0.02 -2.52 16 Total: -1.00 -121.13 350.71 -2.78 -123.90 By element: Atomic # 1 Polarization: 6.39 SS G_CDS: -0.98 Total: 5.42 kcal Atomic # 6 Polarization: 56.73 SS G_CDS: 4.90 Total: 61.64 kcal Atomic # 7 Polarization: -80.03 SS G_CDS: -7.62 Total: -87.65 kcal Atomic # 8 Polarization: -99.06 SS G_CDS: -1.13 Total: -100.18 kcal Atomic # 9 Polarization: -26.08 SS G_CDS: 3.41 Total: -22.67 kcal Atomic # 16 Polarization: 20.91 SS G_CDS: -1.37 Total: 19.55 kcal Total: -121.13 -2.78 -123.90 kcal The number of atoms in the molecule is 37 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. REAL300032107896.mol2 38 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 345.497 kcal (2) G-P(sol) polarization free energy of solvation -121.129 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 224.368 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.776 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -123.904 kcal (6) G-S(sol) free energy of system = (1) + (5) 221.592 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 47.57 seconds