Wall clock time and date at job start Mon Jan 13 2020 21:27:09 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 1.21923 * 1 3 3 O 1.21924 * 119.99531 * 2 1 4 4 C 1.50693 * 120.00508 * 179.73053 * 2 1 3 5 5 F 1.39900 * 110.64530 * 183.14432 * 4 2 1 6 6 C 1.55166 * 110.71914 * 306.47527 * 4 2 1 7 7 C 1.54908 * 101.58101 * 153.86512 * 6 4 2 8 8 N 1.47427 * 104.83382 * 322.98856 * 7 6 4 9 9 S 1.65592 * 125.64833 * 204.16618 * 8 7 6 10 10 O 1.42103 * 106.40204 * 203.52021 * 9 8 7 11 11 O 1.42098 * 106.40431 * 336.43389 * 9 8 7 12 12 C 1.76195 * 107.22050 * 89.97990 * 9 8 7 13 13 C 1.38236 * 119.99800 * 270.27234 * 12 9 8 14 14 C 1.38237 * 119.99831 * 179.97438 * 13 12 9 15 15 C 1.38228 * 120.00337 * 359.97438 * 14 13 12 16 Xx 1.81001 * 120.00230 * 179.97438 * 15 14 13 17 16 F 9.91164 * 36.42250 * 195.57215 * 2 1 3 18 17 F 1.61006 * 89.99790 * 134.99846 * 16 15 14 19 18 F 1.60997 * 89.99823 * 314.99892 * 16 15 14 20 19 F 1.60997 * 90.00035 * 224.99837 * 16 15 14 21 20 F 1.60998 * 89.99932 * 45.00189 * 16 15 14 22 21 C 1.38245 * 119.99681 * 359.95824 * 15 14 13 23 22 C 1.38228 * 120.00073 * 359.85737 * 22 15 14 24 23 C 1.47020 * 108.69972 * 24.13281 * 8 7 6 25 24 H 1.08993 * 111.00460 * 271.94120 * 6 4 2 26 25 H 1.09002 * 111.00165 * 35.78801 * 6 4 2 27 26 H 1.08998 * 110.36724 * 81.83342 * 7 6 4 28 27 H 1.09004 * 110.36016 * 204.15436 * 7 6 4 29 28 H 1.08001 * 119.99867 * 359.97438 * 13 12 9 30 29 H 1.07998 * 119.99575 * 179.97438 * 14 13 12 31 30 H 1.07996 * 119.99680 * 180.02562 * 22 15 14 32 31 H 1.08000 * 120.00357 * 180.02562 * 23 22 15 33 32 H 1.09000 * 109.88202 * 239.51847 * 24 8 7 34 33 H 1.09005 * 109.88412 * 118.35596 * 24 8 7 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 0.0061 5 9 3.3515 -1.0781 0.0769 6 6 1.5002 -2.2063 1.1774 7 6 1.8254 -3.6196 0.6330 8 7 1.5255 -3.5470 -0.8086 9 16 1.1436 -4.8319 -1.7809 10 8 1.4723 -4.4429 -3.1075 11 8 1.6855 -5.9855 -1.1526 12 6 -0.6080 -5.0174 -1.7363 13 6 -1.1933 -5.8245 -0.7788 14 6 -2.5676 -5.9696 -0.7435 15 6 -3.3566 -5.3072 -1.6651 16 9 -6.7563 -5.6689 -1.5798 17 9 -5.3290 -3.9081 -1.8071 18 9 -4.9828 -7.0873 -1.4314 19 9 -5.1764 -5.6889 -3.2177 20 9 -5.1354 -5.3065 -0.0208 21 6 -2.7712 -4.4988 -2.6218 22 6 -1.3973 -4.3507 -2.6547 23 6 1.6208 -2.1447 -1.2399 24 1 2.0669 -1.9971 2.0846 25 1 0.4304 -2.0913 1.3518 26 1 2.8782 -3.8537 0.7902 27 1 1.1938 -4.3662 1.1147 28 1 -0.5770 -6.3418 -0.0584 29 1 -3.0249 -6.6006 0.0043 30 1 -3.3876 -3.9810 -3.3416 31 1 -0.9400 -3.7189 -3.4018 32 1 0.6655 -1.8172 -1.6498 33 1 2.4041 -2.0402 -1.9907 RHF calculation, no. of doubly occupied orbitals= 66 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. CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300007649587.mol2 34 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 21:27:09 Heat of formation + Delta-G solvation = 183.578552 kcal Electronic energy + Delta-G solvation = -34237.750913 eV Core-core repulsion = 28123.360177 eV Total energy + Delta-G solvation = -6114.390736 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 366.042 amu Computer time = 7.66 seconds Orbital eigenvalues (eV) -51.33753 -44.16683 -41.62566 -40.61169 -40.22253 -40.12523 -40.09891 -40.03710 -39.99261 -39.29059 -38.59623 -37.17567 -33.26598 -32.50925 -32.14028 -31.37842 -26.42344 -24.41531 -24.02391 -23.80099 -22.87548 -20.98439 -20.61922 -19.77613 -19.50508 -19.29541 -18.70369 -18.11404 -17.58080 -17.03491 -16.65360 -16.24103 -16.13672 -15.81265 -15.46054 -15.33748 -14.87516 -14.72639 -14.52083 -14.45388 -14.11132 -13.91224 -13.70385 -13.43686 -13.33610 -13.30185 -12.91109 -12.67871 -12.61179 -12.12344 -12.06754 -11.31758 -11.01280 -10.97796 -10.76267 -10.60994 -10.52989 -10.49214 -10.28619 -10.09186 -9.96290 -9.78616 -9.63524 -9.27853 -8.66055 -8.52647 -6.26674 -2.80761 -1.24588 -1.01050 -0.92698 -0.49513 -0.39254 -0.11458 1.09695 1.19011 1.49782 1.59910 2.13771 2.41575 2.71707 3.03986 3.19344 3.37300 3.49853 3.67173 3.70414 3.73224 3.81111 3.83958 3.95623 4.06846 4.29499 4.35775 4.43459 4.54359 4.64563 4.65622 4.69668 4.79738 5.38965 5.51181 Molecular weight = 366.04amu Principal moments of inertia in cm(-1) A = 0.013059 B = 0.003513 C = 0.003104 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2143.577841 B = 7967.370171 C = 9017.164023 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.165 6.165 2 C 0.508 3.492 3 O -0.131 6.131 4 C 0.287 3.713 5 F -0.005 7.005 6 C -0.141 4.141 7 C 0.104 3.896 8 N -1.002 6.002 9 S 2.774 3.226 10 O -0.936 6.936 11 O -0.928 6.928 12 C -0.713 4.713 13 C 0.042 3.958 14 C -0.185 4.185 15 C 0.470 3.530 16 F -0.283 7.283 17 F -0.580 7.580 18 F -0.600 7.600 19 F -0.599 7.599 20 F -0.588 7.588 21 C -0.184 4.184 22 C 0.040 3.960 23 C 0.075 3.925 24 H 0.206 0.794 25 H 0.164 0.836 26 H 0.154 0.846 27 H 0.156 0.844 28 H 0.224 0.776 29 H 0.127 0.873 30 H 0.125 0.875 31 H 0.224 0.776 32 H 0.160 0.840 33 H 0.199 0.801 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 63.190 29.683 13.736 71.153 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 -0.061 6.061 2 C 0.310 3.690 3 O -0.033 6.033 4 C 0.261 3.739 5 F 0.018 6.982 6 C -0.179 4.179 7 C -0.017 4.017 8 N -0.844 5.844 9 S 2.857 3.143 10 O -0.926 6.926 11 O -0.918 6.918 12 C -0.792 4.792 13 C 0.024 3.976 14 C -0.204 4.204 15 C 0.460 3.540 16 F -0.282 7.282 17 F -0.578 7.578 18 F -0.598 7.598 19 F -0.596 7.596 20 F -0.584 7.584 21 C -0.203 4.203 22 C 0.022 3.978 23 C -0.050 4.050 24 H 0.223 0.777 25 H 0.182 0.818 26 H 0.172 0.828 27 H 0.173 0.827 28 H 0.240 0.760 29 H 0.144 0.856 30 H 0.143 0.857 31 H 0.241 0.759 32 H 0.177 0.823 33 H 0.216 0.784 Dipole moment (debyes) X Y Z Total from point charges 63.424 29.551 13.234 71.211 hybrid contribution -4.018 0.178 -0.016 4.022 sum 59.406 29.729 13.218 67.732 Atomic orbital electron populations 1.91696 1.07397 1.44345 1.62646 1.23692 0.88522 0.83748 0.73025 1.91610 1.56052 0.89208 1.66381 1.28313 0.75997 0.59773 1.09816 1.93362 1.25714 1.81498 1.97628 1.25756 1.11298 0.85295 0.95555 1.23475 1.08787 0.92895 0.76514 1.59007 1.84891 1.17682 1.22782 1.00451 0.69706 0.71803 0.72298 1.93632 1.81484 1.82712 1.34747 1.93653 1.75511 1.45522 1.77161 1.31846 1.29352 1.11757 1.06203 1.21331 0.87258 0.92482 0.96573 1.21911 0.94171 1.03240 1.01032 1.25754 0.42546 0.91861 0.93874 1.99918 1.43785 1.99921 1.84624 1.99890 1.94015 1.74915 1.88966 1.99897 1.88990 1.77254 1.93667 1.99878 1.85334 1.99815 1.74587 1.99881 1.95580 1.99759 1.63169 1.21825 0.96781 1.01598 1.00108 1.21299 0.85236 0.95111 0.96171 1.23795 1.12910 0.78800 0.89472 0.77696 0.81850 0.82783 0.82674 0.75996 0.85556 0.85687 0.75939 0.82262 0.78377 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 171. 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 -0.17 2.62 17.11 19.05 0.33 2.95 16 2 C 0.51 -12.15 6.92 71.23 0.49 -11.66 16 3 O -0.13 2.74 17.57 19.04 0.33 3.07 16 4 C 0.29 -8.20 1.51 -10.35 -0.02 -8.21 16 5 F -0.01 0.16 16.62 44.97 0.75 0.90 16 6 C -0.14 4.14 6.31 31.99 0.20 4.34 16 7 C 0.10 -2.36 6.98 86.85 0.61 -1.75 16 8 N -1.00 14.18 3.70 -506.42 -1.87 12.31 16 9 S 2.77 7.85 5.93 -56.49 -0.34 7.51 16 10 O -0.94 -6.01 16.86 -128.00 -2.16 -8.17 16 11 O -0.93 -6.78 16.88 -128.00 -2.16 -8.94 16 12 C -0.71 -14.30 5.97 22.27 0.13 -14.17 16 13 C 0.04 1.22 9.52 22.27 0.21 1.43 16 14 C -0.18 -10.54 8.62 22.27 0.19 -10.35 16 15 C 0.47 35.23 4.82 22.27 0.11 35.34 16 16 F -0.28 -33.98 16.66 44.97 0.75 -33.23 16 17 F -0.58 -62.84 15.31 44.97 0.69 -62.16 16 18 F -0.60 -67.32 15.31 44.97 0.69 -66.63 16 19 F -0.60 -67.04 15.31 44.97 0.69 -66.35 16 20 F -0.59 -63.91 15.31 44.97 0.69 -63.22 16 21 C -0.18 -10.48 8.62 22.27 0.19 -10.29 16 22 C 0.04 1.15 9.52 22.27 0.21 1.37 16 23 C 0.08 -1.73 6.37 86.73 0.55 -1.18 16 24 H 0.21 -7.66 8.14 -2.39 -0.02 -7.68 16 25 H 0.16 -4.54 7.65 -2.39 -0.02 -4.56 16 26 H 0.15 -4.38 8.14 -2.39 -0.02 -4.40 16 27 H 0.16 -3.30 8.14 -2.38 -0.02 -3.32 16 28 H 0.22 3.25 7.62 -2.91 -0.02 3.23 16 29 H 0.13 8.30 7.40 -2.91 -0.02 8.28 16 30 H 0.13 8.17 7.40 -2.91 -0.02 8.14 16 31 H 0.22 3.10 7.62 -2.91 -0.02 3.08 16 32 H 0.16 -3.81 7.56 -2.39 -0.02 -3.83 16 33 H 0.20 -5.72 8.11 -2.38 -0.02 -5.74 16 Total: -1.00 -304.98 325.55 1.07 -303.91 By element: Atomic # 1 Polarization: -6.60 SS G_CDS: -0.20 Total: -6.81 kcal Atomic # 6 Polarization: -18.02 SS G_CDS: 2.89 Total: -15.13 kcal Atomic # 7 Polarization: 14.18 SS G_CDS: -1.87 Total: 12.31 kcal Atomic # 8 Polarization: -7.44 SS G_CDS: -3.66 Total: -11.10 kcal Atomic # 9 Polarization: -294.94 SS G_CDS: 4.25 Total: -290.69 kcal Atomic # 16 Polarization: 7.85 SS G_CDS: -0.34 Total: 7.51 kcal Total: -304.98 1.07 -303.91 kcal The number of atoms in the molecule is 33 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. REAL300007649587.mol2 34 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 487.488 kcal (2) G-P(sol) polarization free energy of solvation -304.980 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 182.508 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 1.070 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -303.910 kcal (6) G-S(sol) free energy of system = (1) + (5) 183.579 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 7.66 seconds