Wall clock time and date at job start Mon Jan 13 2020 20:22:00 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 O 1.42905 * 1 3 3 C 1.42899 * 113.99778 * 2 1 4 4 H 1.09005 * 109.47379 * 30.00380 * 3 2 1 5 5 C 1.53003 * 109.47347 * 270.00259 * 3 2 1 6 6 C 1.53001 * 109.46972 * 150.00330 * 3 2 1 7 7 H 1.08997 * 109.47059 * 185.00380 * 6 3 2 8 8 N 1.46497 * 109.47474 * 64.99823 * 6 3 2 9 9 S 1.65596 * 120.00153 * 144.99837 * 8 6 3 10 10 O 1.42098 * 106.40241 * 178.54581 * 9 8 6 11 11 O 1.42103 * 106.40453 * 311.46175 * 9 8 6 12 12 C 1.76195 * 107.21811 * 65.00519 * 9 8 6 13 13 C 1.38216 * 119.99904 * 270.27126 * 12 9 8 14 14 C 1.38252 * 120.00095 * 179.97438 * 13 12 9 15 15 C 1.38216 * 119.99938 * 359.97438 * 14 13 12 16 16 C 1.38248 * 120.00053 * 359.97438 * 15 14 13 17 Xx 1.81001 * 120.00025 * 179.97438 * 16 15 14 18 17 F 9.31969 * 142.56062 * 130.36945 * 2 1 3 19 18 F 1.60994 * 90.00165 * 315.00182 * 17 16 15 20 19 F 1.61006 * 90.00018 * 135.00038 * 17 16 15 21 20 F 1.61003 * 89.99808 * 45.00269 * 17 16 15 22 21 F 1.60998 * 90.00062 * 224.99990 * 17 16 15 23 22 C 1.38217 * 120.00154 * 359.81601 * 16 15 14 24 23 C 1.50702 * 109.46768 * 305.00037 * 6 3 2 25 24 O 1.21920 * 120.00247 * 90.00709 * 24 6 3 26 25 O 1.21928 * 119.99625 * 269.99598 * 24 6 3 27 26 H 1.09001 * 109.47103 * 180.02562 * 1 2 3 28 27 H 1.09004 * 109.47054 * 299.99711 * 1 2 3 29 28 H 1.09000 * 109.47187 * 59.99767 * 1 2 3 30 29 H 1.09001 * 109.47258 * 180.02562 * 5 3 2 31 30 H 1.09001 * 109.46539 * 300.00205 * 5 3 2 32 31 H 1.08993 * 109.46966 * 60.00224 * 5 3 2 33 32 H 0.97002 * 119.99758 * 325.00246 * 8 6 3 34 33 H 1.08004 * 119.99955 * 359.97438 * 13 12 9 35 34 H 1.08005 * 119.99990 * 179.97438 * 14 13 12 36 35 H 1.08004 * 119.99838 * 179.97438 * 15 14 13 37 36 H 1.07991 * 120.00047 * 180.02562 * 23 16 15 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 8 1.4291 0.0000 0.0000 3 6 2.0102 1.3055 0.0000 4 1 1.3450 1.9994 0.5139 5 6 2.2176 1.7715 -1.4425 6 6 3.3589 1.2633 0.7212 7 1 3.7608 2.2734 0.7995 8 7 4.2913 0.4240 -0.0354 9 16 5.9003 0.8121 -0.0865 10 8 6.5327 -0.1990 -0.8591 11 8 5.9696 2.1943 -0.4094 12 6 6.5278 0.6518 1.5521 13 6 6.4991 1.7336 2.4120 14 6 6.9910 1.6077 3.6979 15 6 7.5109 0.3999 4.1238 16 6 7.5387 -0.6824 3.2640 17 9 8.8289 -3.6697 4.3166 18 9 9.4725 -1.4930 4.4770 19 9 6.9679 -3.0346 3.1660 20 9 7.4101 -2.1249 5.2059 21 9 9.0303 -2.4027 2.4371 22 6 7.0430 -0.5578 1.9798 23 6 3.1725 0.6884 2.1017 24 8 3.2703 -0.5137 2.2799 25 8 2.9241 1.4257 3.0406 26 1 -0.3633 -1.0277 0.0005 27 1 -0.3633 0.5138 0.8900 28 1 -0.3633 0.5139 -0.8900 29 1 2.6613 2.7671 -1.4425 30 1 2.8829 1.0775 -1.9563 31 1 1.2568 1.8016 -1.9562 32 1 3.9661 -0.3592 -0.5065 33 1 6.0924 2.6772 2.0794 34 1 6.9689 2.4531 4.3697 35 1 7.8956 0.3017 5.1282 36 1 7.0643 -1.4033 1.3084 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300008263512.mol2 37 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 20:22:00 Heat of formation + Delta-G solvation = 152.143763 kcal Electronic energy + Delta-G solvation = -35761.588381 eV Core-core repulsion = 29769.294835 eV Total energy + Delta-G solvation = -5992.293545 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 366.066 amu Computer time = 15.90 seconds Orbital eigenvalues (eV) -43.86672 -41.68898 -40.77681 -40.50003 -40.17126 -40.15165 -40.11990 -40.05627 -39.25285 -38.87670 -38.00883 -37.79838 -33.09330 -32.95576 -32.08182 -29.75961 -27.82453 -24.84246 -23.94102 -23.81997 -22.99161 -22.22035 -20.20826 -19.87795 -19.58692 -18.98625 -18.83223 -18.33096 -17.67677 -17.50221 -17.17095 -16.45358 -16.27240 -15.91742 -15.42964 -14.97431 -14.68573 -14.25753 -14.14308 -13.98577 -13.97760 -13.90100 -13.79819 -13.76302 -13.53646 -13.40511 -13.35249 -12.79080 -12.45900 -12.29491 -12.18113 -12.12874 -11.39780 -11.11734 -11.08437 -11.02876 -10.85750 -10.75004 -10.52522 -10.37865 -10.12189 -10.04629 -9.77837 -9.68143 -9.30583 -8.69751 -8.59460 -5.61304 -2.85787 -2.06271 -1.08957 -0.89342 -0.40336 -0.17725 0.22690 0.51522 1.43944 1.56810 1.85552 2.12618 2.24018 2.57282 2.78369 3.28416 3.31262 3.37199 3.51996 3.68632 3.76347 3.97051 4.00875 4.16993 4.29940 4.33682 4.46203 4.46631 4.54571 4.66303 4.71184 4.77843 4.98068 5.24983 5.25530 5.33066 5.58059 Molecular weight = 366.07amu Principal moments of inertia in cm(-1) A = 0.013676 B = 0.004105 C = 0.003863 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2046.953377 B = 6818.780418 C = 7245.660635 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.015 3.985 2 O -0.387 6.387 3 C 0.078 3.922 4 H 0.197 0.803 5 C -0.170 4.170 6 C 0.224 3.776 7 H 0.324 0.676 8 N -0.895 5.895 9 S 2.694 3.306 10 O -0.918 6.918 11 O -0.841 6.841 12 C -0.683 4.683 13 C -0.027 4.027 14 C -0.070 4.070 15 C -0.099 4.099 16 C 0.392 3.608 17 F -0.278 7.278 18 F -0.587 7.587 19 F -0.593 7.593 20 F -0.591 7.591 21 F -0.593 7.593 22 C -0.053 4.053 23 C 0.517 3.483 24 O -0.266 6.266 25 O -0.239 6.239 26 H 0.088 0.912 27 H 0.074 0.926 28 H 0.096 0.904 29 H 0.142 0.858 30 H 0.082 0.918 31 H 0.136 0.864 32 H 0.477 0.523 33 H 0.268 0.732 34 H 0.232 0.768 35 H 0.123 0.877 36 H 0.133 0.867 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -44.618 41.087 -29.297 67.359 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 -0.079 4.079 2 O -0.304 6.304 3 C 0.016 3.984 4 H 0.214 0.786 5 C -0.228 4.228 6 C 0.087 3.913 7 H 0.338 0.662 8 N -0.661 5.661 9 S 2.780 3.220 10 O -0.908 6.908 11 O -0.831 6.831 12 C -0.766 4.766 13 C -0.045 4.045 14 C -0.088 4.088 15 C -0.118 4.118 16 C 0.381 3.619 17 F -0.278 7.278 18 F -0.584 7.584 19 F -0.591 7.591 20 F -0.589 7.589 21 F -0.589 7.589 22 C -0.072 4.072 23 C 0.318 3.682 24 O -0.151 6.151 25 O -0.128 6.128 26 H 0.106 0.894 27 H 0.093 0.907 28 H 0.114 0.886 29 H 0.160 0.840 30 H 0.101 0.899 31 H 0.154 0.846 32 H 0.323 0.677 33 H 0.284 0.716 34 H 0.248 0.752 35 H 0.141 0.859 36 H 0.151 0.849 Dipole moment (debyes) X Y Z Total from point charges -44.020 40.873 -29.241 66.809 hybrid contribution 1.481 -3.899 2.068 4.656 sum -42.539 36.974 -27.173 62.570 Atomic orbital electron populations 1.23429 0.75486 1.05300 1.03729 1.88036 1.24841 1.25527 1.92010 1.24667 0.87357 0.89829 0.96535 0.78584 1.23286 1.08803 1.06249 0.84466 1.29566 1.00807 0.95566 0.65346 0.66166 1.58847 1.31051 1.36709 1.39503 1.03333 0.71765 0.75257 0.71687 1.93807 1.69892 1.60641 1.66477 1.93788 1.82725 1.27157 1.79410 1.31175 1.21283 0.97026 1.27078 1.22302 0.93605 0.98324 0.90275 1.22127 0.95160 0.92441 0.99042 1.22365 0.96943 0.90769 1.01711 1.25106 0.90406 0.55300 0.91113 1.99917 1.78131 1.50331 1.99416 1.99893 1.93665 1.79443 1.85440 1.99895 1.65781 1.93667 1.99739 1.99875 1.88830 1.85954 1.84220 1.99884 1.86617 1.93577 1.78784 1.21005 0.94234 0.98889 0.93102 1.23146 0.74741 0.87994 0.82287 1.91634 1.63835 1.18176 1.41499 1.91459 1.60657 1.58711 1.01966 0.89353 0.90710 0.88571 0.83995 0.89915 0.84582 0.67690 0.71627 0.75153 0.85895 0.84933 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 330. 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 0.01 -0.21 10.82 113.37 1.23 1.01 16 2 O -0.39 4.96 9.48 -148.98 -1.41 3.55 16 3 C 0.08 -1.78 2.55 30.60 0.08 -1.70 16 4 H 0.20 -6.41 7.79 -2.38 -0.02 -6.43 16 5 C -0.17 4.47 9.31 71.98 0.67 5.14 16 6 C 0.22 -3.73 2.68 44.25 0.12 -3.61 16 7 H 0.32 -10.72 7.50 -2.39 -0.02 -10.73 16 8 N -0.90 6.39 4.20 -172.53 -0.73 5.66 16 9 S 2.69 17.37 5.72 -56.49 -0.32 17.05 16 10 O -0.92 -19.62 17.28 -128.00 -2.21 -21.83 16 11 O -0.84 2.43 16.63 -128.00 -2.13 0.30 16 12 C -0.68 -16.48 5.94 22.27 0.13 -16.34 16 13 C -0.03 -0.35 9.52 22.27 0.21 -0.14 16 14 C -0.07 -1.77 10.05 22.27 0.22 -1.54 16 15 C -0.10 -5.48 8.62 22.27 0.19 -5.28 16 16 C 0.39 28.56 4.82 22.27 0.11 28.66 16 17 F -0.28 -33.24 16.66 44.97 0.75 -32.49 16 18 F -0.59 -64.84 15.31 44.97 0.69 -64.15 16 19 F -0.59 -63.65 15.31 44.97 0.69 -62.96 16 20 F -0.59 -64.48 15.32 44.97 0.69 -63.79 16 21 F -0.59 -65.38 15.31 44.97 0.69 -64.69 16 22 C -0.05 -2.83 8.10 22.27 0.18 -2.65 16 23 C 0.52 -1.20 6.77 71.24 0.48 -0.72 16 24 O -0.27 -3.42 17.51 19.38 0.34 -3.08 16 25 O -0.24 0.60 18.00 19.03 0.34 0.94 16 26 H 0.09 -0.83 8.14 -2.39 -0.02 -0.85 16 27 H 0.07 -1.25 8.09 -2.38 -0.02 -1.27 16 28 H 0.10 -1.92 7.87 -2.39 -0.02 -1.94 16 29 H 0.14 -4.54 8.14 -2.39 -0.02 -4.56 16 30 H 0.08 -1.92 7.38 -2.39 -0.02 -1.94 16 31 H 0.14 -3.76 7.87 -2.39 -0.02 -3.78 16 32 H 0.48 -4.61 8.45 -96.75 -0.82 -5.43 16 33 H 0.27 -2.63 7.62 -2.91 -0.02 -2.65 16 34 H 0.23 2.41 8.06 -2.91 -0.02 2.39 16 35 H 0.12 7.95 7.40 -2.91 -0.02 7.92 16 36 H 0.13 8.27 6.96 -2.92 -0.02 8.25 16 Total: -1.00 -303.64 347.18 -0.05 -303.69 By element: Atomic # 1 Polarization: -19.96 SS G_CDS: -1.05 Total: -21.01 kcal Atomic # 6 Polarization: -0.80 SS G_CDS: 3.62 Total: 2.82 kcal Atomic # 7 Polarization: 6.39 SS G_CDS: -0.73 Total: 5.66 kcal Atomic # 8 Polarization: -15.05 SS G_CDS: -5.07 Total: -20.12 kcal Atomic # 9 Polarization: -291.58 SS G_CDS: 3.50 Total: -288.08 kcal Atomic # 16 Polarization: 17.37 SS G_CDS: -0.32 Total: 17.05 kcal Total: -303.64 -0.05 -303.69 kcal The number of atoms in the molecule is 36 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. REAL300008263512.mol2 37 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 455.830 kcal (2) G-P(sol) polarization free energy of solvation -303.640 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 152.191 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -0.047 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -303.687 kcal (6) G-S(sol) free energy of system = (1) + (5) 152.144 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 15.90 seconds