Wall clock time and date at job start Mon Jan 13 2020 19:17:10 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 C 1.53004 * 109.47217 * 359.97438 * 4 2 1 6 6 C 1.55163 * 110.71677 * 71.47792 * 5 4 2 7 7 C 1.54910 * 101.58047 * 153.86723 * 6 5 4 8 8 N 1.47423 * 104.83058 * 322.99226 * 7 6 5 9 9 S 1.65602 * 125.64680 * 204.15878 * 8 7 6 10 10 O 1.42099 * 106.40417 * 203.51696 * 9 8 7 11 11 O 1.42094 * 106.40335 * 336.44078 * 9 8 7 12 12 C 1.76207 * 107.21395 * 89.97925 * 9 8 7 13 13 C 1.38236 * 119.99950 * 270.26950 * 12 9 8 14 14 C 1.38233 * 119.99811 * 179.97438 * 13 12 9 15 15 C 1.38230 * 120.00222 * 359.97438 * 14 13 12 16 Xx 1.81001 * 119.99996 * 179.97438 * 15 14 13 17 16 F 9.91380 * 132.79074 * 255.86195 * 4 1 2 18 17 F 1.61005 * 89.99803 * 135.00408 * 16 15 14 19 18 F 1.60996 * 90.00153 * 315.00020 * 16 15 14 20 19 F 1.61004 * 89.99977 * 225.00241 * 16 15 14 21 20 F 1.60993 * 89.99979 * 45.00558 * 16 15 14 22 21 C 1.38235 * 119.99870 * 359.95714 * 15 14 13 23 22 C 1.38232 * 119.99980 * 89.99965 * 12 9 8 24 23 C 1.47025 * 108.70580 * 24.12794 * 8 7 6 25 24 H 1.08996 * 109.48014 * 119.99946 * 4 2 1 26 25 H 1.09003 * 109.47072 * 240.00388 * 4 2 1 27 26 H 1.09003 * 110.64043 * 308.14613 * 5 4 2 28 27 H 1.08996 * 111.00373 * 271.94186 * 6 5 4 29 28 H 1.09003 * 111.00025 * 35.79838 * 6 5 4 30 29 H 1.08998 * 110.36657 * 81.83129 * 7 6 5 31 30 H 1.08994 * 110.36882 * 204.15660 * 7 6 5 32 31 H 1.08005 * 119.99706 * 359.97438 * 13 12 9 33 32 H 1.08003 * 119.99724 * 179.97438 * 14 13 12 34 33 H 1.08007 * 119.99756 * 180.02562 * 22 15 14 35 34 H 1.08006 * 120.00168 * 0.20909 * 23 12 9 36 35 H 1.08990 * 109.88035 * 239.51957 * 24 8 7 37 36 H 1.08998 * 109.88009 * 118.35331 * 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 6 0.9787 -2.4680 0.0123 6 6 0.2710 -2.5925 -1.3630 7 6 -0.1005 -4.0962 -1.3866 8 7 1.0351 -4.7757 -0.7370 9 16 1.4711 -6.3572 -0.9634 10 8 2.2018 -6.7415 0.1931 11 8 0.3039 -7.0357 -1.4064 12 6 2.6100 -6.3969 -2.3074 13 6 2.1472 -6.5478 -3.6012 14 6 3.0406 -6.5784 -4.6556 15 6 4.3967 -6.4576 -4.4163 16 9 6.6094 -6.5357 -7.0241 17 9 6.3488 -5.2379 -5.1711 18 9 4.7843 -7.7588 -6.4225 19 9 6.5138 -7.4994 -4.9646 20 9 4.6193 -5.4973 -6.6290 21 6 4.8593 -6.3052 -3.1226 22 6 3.9657 -6.2715 -2.0685 23 6 1.7169 -3.8167 0.1444 24 1 2.5995 -1.3670 -0.8835 25 1 2.5994 -1.3585 0.8964 26 1 0.2504 -2.3467 0.8142 27 1 -0.6220 -1.9687 -1.4007 28 1 0.9529 -2.3457 -2.1769 29 1 -1.0181 -4.2690 -0.8243 30 1 -0.2130 -4.4431 -2.4137 31 1 1.0876 -6.6418 -3.7882 32 1 2.6791 -6.6968 -5.6664 33 1 5.9188 -6.2104 -2.9356 34 1 4.3272 -6.1526 -1.0577 35 1 2.7557 -3.7026 -0.1650 36 1 1.6713 -4.1645 1.1764 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. 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 REAL300008067375.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 19:17:10 Heat of formation + Delta-G solvation = 208.157174 kcal Electronic energy + Delta-G solvation = -33296.461210 eV Core-core repulsion = 27497.052640 eV Total energy + Delta-G solvation = -5799.408570 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 32.46 seconds Orbital eigenvalues (eV) -44.10562 -41.17650 -40.65020 -40.28482 -40.21727 -40.10236 -39.98855 -39.93894 -39.22593 -38.43505 -37.02548 -34.74645 -32.51828 -32.11738 -30.83159 -28.92301 -24.05900 -24.03069 -23.60445 -23.36468 -21.88431 -20.32789 -19.61531 -19.33673 -19.25802 -19.06973 -18.42148 -17.14187 -16.59784 -16.21643 -16.00533 -15.63678 -15.31812 -15.18097 -14.89440 -14.81696 -14.49987 -14.41221 -14.04766 -13.78877 -13.69797 -13.30895 -13.21876 -12.81488 -12.62859 -12.58411 -12.43411 -12.38698 -11.85653 -11.83273 -11.71409 -11.28664 -11.08224 -10.93560 -10.77673 -10.55446 -10.39729 -10.27649 -10.16453 -10.08585 -9.75175 -9.66392 -9.43179 -9.35836 -9.23091 -8.26532 -5.85160 -2.77396 -1.09796 -0.81650 -0.55712 -0.46668 -0.12966 0.55283 1.78648 2.17602 2.30577 2.63066 2.85378 3.12027 3.19674 3.35706 3.42554 3.49419 3.59378 3.74028 3.76351 3.97453 4.07590 4.19871 4.22578 4.32609 4.37530 4.45581 4.54683 4.62357 4.65993 4.81476 4.87012 4.89921 5.07171 5.23442 5.36859 5.37461 5.47829 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.011162 B = 0.003325 C = 0.002850 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2507.827888 B = 8419.949777 C = 9822.637909 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.127 6.127 2 C 0.536 3.464 3 O -0.142 6.142 4 C 0.060 3.940 5 C -0.130 4.130 6 C -0.153 4.153 7 C 0.097 3.903 8 N -0.999 5.999 9 S 2.763 3.237 10 O -0.947 6.947 11 O -0.961 6.961 12 C -0.708 4.708 13 C 0.036 3.964 14 C -0.183 4.183 15 C 0.478 3.522 16 F -0.352 7.352 17 F -0.552 7.552 18 F -0.605 7.605 19 F -0.563 7.563 20 F -0.594 7.594 21 C -0.179 4.179 22 C 0.045 3.955 23 C 0.117 3.883 24 H 0.237 0.763 25 H 0.285 0.715 26 H 0.178 0.822 27 H 0.129 0.871 28 H 0.102 0.898 29 H 0.104 0.896 30 H 0.075 0.925 31 H 0.208 0.792 32 H 0.122 0.878 33 H 0.133 0.867 34 H 0.229 0.771 35 H 0.117 0.883 36 H 0.147 0.853 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -37.628 37.719 52.851 75.045 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 -0.028 6.028 2 C 0.343 3.657 3 O -0.043 6.043 4 C 0.025 3.975 5 C -0.150 4.150 6 C -0.192 4.192 7 C -0.027 4.027 8 N -0.842 5.842 9 S 2.846 3.154 10 O -0.937 6.937 11 O -0.951 6.951 12 C -0.786 4.786 13 C 0.017 3.983 14 C -0.202 4.202 15 C 0.468 3.532 16 F -0.352 7.352 17 F -0.549 7.549 18 F -0.602 7.602 19 F -0.560 7.560 20 F -0.591 7.591 21 C -0.198 4.198 22 C 0.027 3.973 23 C -0.006 4.006 24 H 0.253 0.747 25 H 0.300 0.700 26 H 0.195 0.805 27 H 0.147 0.853 28 H 0.120 0.880 29 H 0.122 0.878 30 H 0.093 0.907 31 H 0.225 0.775 32 H 0.140 0.860 33 H 0.151 0.849 34 H 0.245 0.755 35 H 0.135 0.865 36 H 0.165 0.835 Dipole moment (debyes) X Y Z Total from point charges -38.102 37.366 53.225 75.371 hybrid contribution 2.052 -0.124 -3.578 4.126 sum -36.050 37.241 49.647 71.773 Atomic orbital electron populations 1.91547 1.07980 1.36441 1.66835 1.23623 0.87106 0.84497 0.70441 1.91617 1.56185 0.90374 1.66121 1.27959 0.91061 0.58133 1.20378 1.23796 0.99272 0.88519 1.03380 1.23557 1.04041 0.95701 0.95906 1.22457 0.88622 0.92474 0.99149 1.58596 1.40411 1.28263 1.56963 1.00435 0.71520 0.72145 0.71266 1.93589 1.73883 1.80746 1.45486 1.93593 1.47286 1.71421 1.82822 1.31989 1.11467 1.19033 1.16141 1.21166 0.99771 0.90022 0.87312 1.21795 0.89276 1.05558 1.03601 1.25622 0.73001 0.90745 0.63847 1.99998 1.71761 1.99183 1.64259 1.99873 1.89459 1.91110 1.74491 1.99884 1.76245 1.93088 1.91002 1.99877 1.87546 1.97273 1.71308 1.99881 1.73198 1.97396 1.88663 1.21841 1.04427 1.05615 0.87876 1.21311 0.88731 0.89759 0.97503 1.22491 0.98192 0.82908 0.97044 0.74689 0.69967 0.80474 0.85252 0.87976 0.87798 0.90673 0.77548 0.86028 0.84889 0.75508 0.86537 0.83526 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 672. 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 -0.13 3.88 15.80 19.05 0.30 4.18 16 2 C 0.54 -19.03 7.89 71.23 0.56 -18.47 16 3 O -0.14 4.07 18.00 19.04 0.34 4.41 16 4 C 0.06 -2.50 5.14 29.85 0.15 -2.35 16 5 C -0.13 4.17 2.50 -9.60 -0.02 4.14 16 6 C -0.15 3.38 5.94 31.99 0.19 3.57 16 7 C 0.10 -0.95 6.98 86.86 0.61 -0.35 16 8 N -1.00 5.92 3.70 -506.46 -1.87 4.05 16 9 S 2.76 29.68 5.93 -56.49 -0.34 29.35 16 10 O -0.95 -12.05 16.86 -128.00 -2.16 -14.20 16 11 O -0.96 -16.87 16.87 -128.00 -2.16 -19.03 16 12 C -0.71 -18.15 5.97 22.27 0.13 -18.02 16 13 C 0.04 1.27 9.52 22.27 0.21 1.48 16 14 C -0.18 -11.24 8.62 22.27 0.19 -11.05 16 15 C 0.48 36.76 4.82 22.27 0.11 36.86 16 16 F -0.35 -43.40 16.67 44.97 0.75 -42.65 16 17 F -0.55 -59.72 15.31 44.97 0.69 -59.03 16 18 F -0.61 -69.53 15.31 44.97 0.69 -68.85 16 19 F -0.56 -63.16 15.31 44.97 0.69 -62.48 16 20 F -0.59 -66.12 15.32 44.97 0.69 -65.43 16 21 C -0.18 -10.32 8.62 22.27 0.19 -10.13 16 22 C 0.04 1.41 9.52 22.27 0.21 1.62 16 23 C 0.12 -2.46 6.59 86.73 0.57 -1.89 16 24 H 0.24 -10.28 8.00 -2.39 -0.02 -10.30 16 25 H 0.29 -14.86 8.14 -2.39 -0.02 -14.88 16 26 H 0.18 -6.73 7.88 -2.39 -0.02 -6.75 16 27 H 0.13 -3.28 7.50 -2.39 -0.02 -3.30 16 28 H 0.10 -2.12 7.94 -2.39 -0.02 -2.14 16 29 H 0.10 -1.29 8.14 -2.39 -0.02 -1.31 16 30 H 0.07 -0.30 8.14 -2.39 -0.02 -0.32 16 31 H 0.21 4.93 7.62 -2.91 -0.02 4.91 16 32 H 0.12 8.55 7.40 -2.91 -0.02 8.53 16 33 H 0.13 8.56 7.40 -2.91 -0.02 8.54 16 34 H 0.23 3.58 7.62 -2.91 -0.02 3.56 16 35 H 0.12 -2.84 7.82 -2.39 -0.02 -2.86 16 36 H 0.15 -3.61 8.14 -2.39 -0.02 -3.63 16 Total: -1.00 -324.68 338.96 0.47 -324.21 By element: Atomic # 1 Polarization: -19.69 SS G_CDS: -0.26 Total: -19.95 kcal Atomic # 6 Polarization: -17.69 SS G_CDS: 3.11 Total: -14.59 kcal Atomic # 7 Polarization: 5.92 SS G_CDS: -1.87 Total: 4.05 kcal Atomic # 8 Polarization: -20.97 SS G_CDS: -3.67 Total: -24.64 kcal Atomic # 9 Polarization: -301.93 SS G_CDS: 3.50 Total: -298.43 kcal Atomic # 16 Polarization: 29.68 SS G_CDS: -0.34 Total: 29.35 kcal Total: -324.68 0.47 -324.21 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. REAL300008067375.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 532.368 kcal (2) G-P(sol) polarization free energy of solvation -324.680 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 207.687 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.470 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -324.211 kcal (6) G-S(sol) free energy of system = (1) + (5) 208.157 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 32.46 seconds