Wall clock time and date at job start Mon Jan 13 2020 21:21:29 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 H 1.09001 * 109.46998 * 2 1 4 4 N 1.46496 * 109.46995 * 120.00259 * 2 1 3 5 5 S 1.65605 * 119.99928 * 264.99900 * 4 2 1 6 6 O 1.42100 * 106.39989 * 178.54255 * 5 4 2 7 7 O 1.42093 * 106.40417 * 311.46301 * 5 4 2 8 8 C 1.76199 * 107.21621 * 65.00239 * 5 4 2 9 9 C 1.38205 * 120.00162 * 270.27115 * 8 5 4 10 10 C 1.38254 * 120.00142 * 179.97438 * 9 8 5 11 11 C 1.38220 * 120.00150 * 359.97438 * 10 9 8 12 12 C 1.38251 * 119.99951 * 359.97249 * 11 10 9 13 Xx 1.80992 * 120.00292 * 179.97438 * 12 11 10 14 13 F 8.19636 * 56.70991 * 97.09106 * 2 1 3 15 14 F 1.60994 * 89.99999 * 314.99950 * 13 12 11 16 15 F 1.60997 * 90.00405 * 135.00227 * 13 12 11 17 16 F 1.60993 * 90.00147 * 45.00128 * 13 12 11 18 17 F 1.61001 * 90.00257 * 225.00015 * 13 12 11 19 18 C 1.38224 * 119.99763 * 359.81731 * 12 11 10 20 19 C 1.50697 * 109.47239 * 240.00627 * 2 1 3 21 20 O 1.21926 * 120.00352 * 89.99561 * 20 2 1 22 21 O 1.21922 * 119.99654 * 270.00063 * 20 2 1 23 22 H 1.09001 * 109.47002 * 179.97438 * 1 2 3 24 23 H 1.08993 * 109.46955 * 299.99880 * 1 2 3 25 24 H 1.09000 * 109.47050 * 59.99708 * 1 2 3 26 25 H 0.97000 * 120.00201 * 85.00286 * 4 2 1 27 26 H 1.07998 * 120.00190 * 359.97438 * 9 8 5 28 27 H 1.08005 * 120.00361 * 179.97438 * 10 9 8 29 28 H 1.08004 * 120.00037 * 179.97438 * 11 10 9 30 29 H 1.08003 * 119.99791 * 180.02562 * 19 12 11 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 1 1.8934 1.0277 0.0000 4 7 2.0184 -0.6906 1.1961 5 16 2.4122 0.1771 2.5505 6 8 2.8124 -0.7699 3.5314 7 8 3.2436 1.2442 2.1157 8 6 0.9275 0.9146 3.1474 9 6 0.5488 2.1659 2.6993 10 6 -0.6165 2.7444 3.1673 11 6 -1.4030 2.0710 4.0829 12 6 -1.0248 0.8188 4.5304 13 9 -2.9687 -0.8458 6.7989 14 9 -2.2060 1.2881 6.5925 15 9 -1.9027 -1.4137 4.8674 16 9 -3.3697 0.3274 4.8876 17 9 -0.7389 -0.4529 6.5722 18 6 0.1380 0.2387 4.0592 19 6 2.0324 -0.7103 -1.2305 20 8 2.2356 -0.0832 -2.2562 21 8 2.2356 -1.9120 -1.2004 22 1 -0.3633 -1.0277 -0.0005 23 1 -0.3633 0.5138 0.8899 24 1 -0.3633 0.5139 -0.8900 25 1 2.1110 -1.6562 1.1948 26 1 1.1631 2.6920 1.9835 27 1 -0.9123 3.7224 2.8174 28 1 -2.3131 2.5231 4.4488 29 1 0.4332 -0.7398 4.4085 RHF calculation, no. of doubly occupied orbitals= 58 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 REAL300007645228.mol2 30 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 21:21:29 Heat of formation + Delta-G solvation = 203.973446 kcal Electronic energy + Delta-G solvation = -28334.682577 eV Core-core repulsion = 22974.393965 eV Total energy + Delta-G solvation = -5360.288612 eV No. of doubly occupied orbitals = 58 Molecular weight (most abundant/longest-lived isotopes) = 322.036 amu Computer time = 5.23 seconds Orbital eigenvalues (eV) -43.87994 -41.56644 -40.69719 -40.09009 -40.03674 -40.02655 -39.96485 -39.30223 -39.04302 -38.50178 -37.71577 -32.88090 -32.45742 -31.91958 -26.93034 -24.67613 -23.67429 -23.04010 -21.99156 -20.47550 -19.71600 -19.07962 -18.91547 -18.56344 -17.49390 -17.40740 -16.88170 -16.17811 -15.71434 -15.28806 -14.81350 -14.35477 -14.06951 -14.02283 -13.97674 -13.86509 -13.82193 -13.64299 -13.62471 -13.45914 -12.63608 -12.23018 -12.06180 -12.00880 -11.25362 -10.98532 -10.93038 -10.75651 -10.64680 -10.41515 -10.25267 -10.01889 -9.94958 -9.67688 -9.58349 -9.21382 -8.59819 -8.49136 -5.85783 -2.76023 -1.88331 -0.95017 -0.76020 -0.42949 -0.05730 0.31508 0.64864 1.73459 2.02932 2.12709 2.31254 2.65904 2.74450 3.39854 3.51481 3.65816 3.76392 3.90500 3.96854 4.11096 4.18616 4.35128 4.42547 4.47890 4.61842 4.79225 4.94297 5.39548 5.46922 Molecular weight = 322.04amu Principal moments of inertia in cm(-1) A = 0.018710 B = 0.004744 C = 0.004659 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1496.165964 B = 5901.375490 C = 6008.761732 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.185 4.185 2 C 0.271 3.729 3 H 0.285 0.715 4 N -0.963 5.963 5 S 2.712 3.288 6 O -0.928 6.928 7 O -0.869 6.869 8 C -0.660 4.660 9 C -0.015 4.015 10 C -0.065 4.065 11 C -0.097 4.097 12 C 0.392 3.608 13 F -0.285 7.285 14 F -0.599 7.599 15 F -0.582 7.582 16 F -0.593 7.593 17 F -0.592 7.592 18 C -0.053 4.053 19 C 0.538 3.462 20 O -0.204 6.204 21 O -0.243 6.243 22 H 0.131 0.869 23 H 0.187 0.813 24 H 0.195 0.805 25 H 0.472 0.528 26 H 0.267 0.733 27 H 0.231 0.769 28 H 0.122 0.878 29 H 0.131 0.869 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 28.964 9.969 -48.499 57.362 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 -0.240 4.240 2 C 0.141 3.859 3 H 0.301 0.699 4 N -0.733 5.733 5 S 2.799 3.201 6 O -0.919 6.919 7 O -0.859 6.859 8 C -0.745 4.745 9 C -0.033 4.033 10 C -0.083 4.083 11 C -0.116 4.116 12 C 0.381 3.619 13 F -0.285 7.285 14 F -0.595 7.595 15 F -0.579 7.579 16 F -0.590 7.590 17 F -0.590 7.590 18 C -0.072 4.072 19 C 0.341 3.659 20 O -0.093 6.093 21 O -0.132 6.132 22 H 0.149 0.851 23 H 0.202 0.798 24 H 0.212 0.788 25 H 0.317 0.683 26 H 0.283 0.717 27 H 0.247 0.753 28 H 0.140 0.860 29 H 0.148 0.852 Dipole moment (debyes) X Y Z Total from point charges 30.024 9.836 -48.713 58.062 hybrid contribution -2.247 -2.110 2.481 3.957 sum 27.778 7.726 -46.232 54.485 Atomic orbital electron populations 1.24659 0.76374 1.10748 1.12222 1.27931 0.94057 0.98066 0.65888 0.69933 1.58452 1.65673 1.26902 1.22283 1.02534 0.71894 0.73659 0.71976 1.93785 1.78866 1.63167 1.56053 1.93752 1.58968 1.53076 1.80077 1.30889 1.22503 1.09198 1.11863 1.22272 0.94156 0.89329 0.97500 1.22121 0.92601 1.01597 0.91977 1.22455 1.02760 0.90421 0.95936 1.25099 0.79415 0.83799 0.73593 1.99920 1.77825 1.99569 1.51155 1.99886 1.96636 1.82680 1.80255 1.99869 1.91618 1.86731 1.79692 1.99898 1.90819 1.99612 1.68719 1.99892 1.70753 1.92917 1.95405 1.20895 0.89685 1.02154 0.94500 1.22777 0.73211 0.87072 0.82807 1.91522 1.59952 1.58668 0.99126 1.91518 1.60856 1.11681 1.49171 0.85061 0.79760 0.78758 0.68286 0.71711 0.75283 0.86044 0.85172 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 C -0.18 4.01 9.50 71.98 0.68 4.69 15 2 C 0.27 -6.32 3.37 44.25 0.15 -6.17 15 3 H 0.29 -10.37 7.50 -2.39 -0.02 -10.38 15 4 N -0.96 11.79 5.44 -172.52 -0.94 10.85 15 5 S 2.71 8.74 5.72 -56.49 -0.32 8.42 15 6 O -0.93 -18.07 17.28 -128.00 -2.21 -20.28 15 7 O -0.87 2.29 16.63 -128.00 -2.13 0.16 15 8 C -0.66 -11.19 5.07 22.27 0.11 -11.08 15 9 C -0.01 -0.08 8.56 22.27 0.19 0.12 15 10 C -0.07 -1.14 10.05 22.27 0.22 -0.91 15 11 C -0.10 -4.67 8.62 22.27 0.19 -4.48 15 12 C 0.39 25.92 4.82 22.27 0.11 26.03 15 13 F -0.28 -33.08 16.66 44.97 0.75 -32.34 15 14 F -0.60 -64.15 15.31 44.97 0.69 -63.46 15 15 F -0.58 -58.87 15.31 44.97 0.69 -58.18 15 16 F -0.59 -61.25 15.32 44.97 0.69 -60.56 15 17 F -0.59 -62.99 15.31 44.97 0.69 -62.31 15 18 C -0.05 -2.45 8.10 22.27 0.18 -2.27 15 19 C 0.54 -10.95 7.23 71.23 0.52 -10.43 15 20 O -0.20 3.72 18.00 19.04 0.34 4.06 15 21 O -0.24 3.26 17.09 19.05 0.33 3.59 15 22 H 0.13 -2.49 8.14 -2.39 -0.02 -2.51 15 23 H 0.19 -3.00 6.15 -2.39 -0.01 -3.01 15 24 H 0.19 -6.03 8.14 -2.39 -0.02 -6.05 15 25 H 0.47 -6.67 8.15 -96.74 -0.79 -7.46 15 26 H 0.27 -4.34 7.62 -2.91 -0.02 -4.36 15 27 H 0.23 0.79 8.06 -2.91 -0.02 0.76 15 28 H 0.12 7.12 7.40 -2.91 -0.02 7.10 15 29 H 0.13 7.29 6.96 -2.91 -0.02 7.27 15 Total: -1.00 -293.17 291.50 -0.02 -293.19 By element: Atomic # 1 Polarization: -17.70 SS G_CDS: -0.95 Total: -18.64 kcal Atomic # 6 Polarization: -6.85 SS G_CDS: 2.36 Total: -4.50 kcal Atomic # 7 Polarization: 11.79 SS G_CDS: -0.94 Total: 10.85 kcal Atomic # 8 Polarization: -8.80 SS G_CDS: -3.67 Total: -12.47 kcal Atomic # 9 Polarization: -280.35 SS G_CDS: 3.50 Total: -276.85 kcal Atomic # 16 Polarization: 8.74 SS G_CDS: -0.32 Total: 8.42 kcal Total: -293.17 -0.02 -293.19 kcal The number of atoms in the molecule is 29 The average number of expansion shells was 15.00 The maximum number of expansion shells was 15 The minimum number of expansion shells was 15 **** 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. REAL300007645228.mol2 30 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 497.164 kcal (2) G-P(sol) polarization free energy of solvation -293.168 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 203.996 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -0.022 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -293.190 kcal (6) G-S(sol) free energy of system = (1) + (5) 203.973 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 5.23 seconds