Wall clock time and date at job start Wed Jan 15 2020 11:54:20 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 1.52994 * 109.47363 * 180.02562 * 5 4 2 7 7 C 1.53003 * 109.46837 * 180.02562 * 6 5 4 8 8 C 1.53003 * 109.47020 * 180.02562 * 7 6 5 9 9 N 1.46499 * 109.47354 * 179.97438 * 8 7 6 10 10 S 1.65601 * 120.00018 * 164.99746 * 9 8 7 11 11 O 1.42098 * 106.39873 * 178.54236 * 10 9 8 12 12 O 1.42097 * 106.40168 * 311.46663 * 10 9 8 13 13 C 1.76202 * 107.21668 * 65.00360 * 10 9 8 14 14 C 1.38236 * 120.00221 * 270.27516 * 13 10 9 15 15 C 1.38233 * 119.99868 * 180.02562 * 14 13 10 16 16 C 1.38230 * 120.00126 * 359.97438 * 15 14 13 17 Xx 1.81006 * 119.99786 * 179.97438 * 16 15 14 18 17 F 9.79252 * 135.05058 * 50.40734 * 7 1 2 19 18 F 1.60998 * 90.00079 * 134.99836 * 17 16 15 20 19 F 1.61005 * 89.99667 * 314.99851 * 17 16 15 21 20 F 1.61002 * 89.99856 * 224.99708 * 17 16 15 22 21 F 1.61002 * 90.00144 * 44.99708 * 17 16 15 23 22 C 1.38229 * 120.00103 * 359.95471 * 16 15 14 24 23 C 1.38233 * 120.00083 * 359.86383 * 23 16 15 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 1.09004 * 109.46841 * 300.00796 * 5 4 2 28 27 H 1.09008 * 109.46635 * 60.00100 * 5 4 2 29 28 H 1.08998 * 109.46965 * 299.99911 * 6 5 4 30 29 H 1.08994 * 109.47339 * 60.00450 * 6 5 4 31 30 H 1.08998 * 109.46943 * 299.99523 * 7 6 5 32 31 H 1.08994 * 109.47547 * 60.00230 * 7 6 5 33 32 H 1.08996 * 109.47187 * 300.00266 * 8 7 6 34 33 H 1.09008 * 109.46785 * 59.99615 * 8 7 6 35 34 H 0.97004 * 119.99620 * 345.00243 * 9 8 7 36 35 H 1.08001 * 119.99550 * 359.96978 * 14 13 10 37 36 H 1.08008 * 119.99776 * 179.97438 * 15 14 13 38 37 H 1.08004 * 120.00023 * 180.02562 * 23 16 15 39 38 H 1.08002 * 120.00095 * 180.02562 * 24 23 16 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 1.7437 -3.7929 0.0191 7 6 0.7495 -4.9559 0.0246 8 6 1.5145 -6.2809 0.0321 9 7 0.5626 -7.3944 0.0380 10 16 1.0777 -8.9259 -0.3247 11 8 -0.0579 -9.7710 -0.2004 12 8 1.8411 -8.8203 -1.5185 13 6 2.2009 -9.4122 0.9428 14 6 3.5504 -9.1426 0.8113 15 6 4.4316 -9.5246 1.8055 16 6 3.9634 -10.1758 2.9313 17 9 6.1454 -11.1226 5.3864 18 9 4.1042 -10.1112 5.3488 19 9 6.1307 -11.2419 3.1165 20 9 4.4021 -12.1167 4.3128 21 9 5.8328 -9.2364 4.1526 22 6 2.6138 -10.4441 3.0635 23 6 1.7321 -10.0588 2.0711 24 1 2.5995 -1.3670 -0.8835 25 1 2.5994 -1.3585 0.8964 26 1 0.3523 -2.4058 0.9022 27 1 0.3517 -2.4146 -0.8779 28 1 2.3703 -3.8552 -0.8706 29 1 2.3704 -3.8460 0.9094 30 1 0.1226 -4.8937 0.9141 31 1 0.1232 -4.9027 -0.8658 32 1 2.1418 -6.3433 -0.8571 33 1 2.1407 -6.3338 0.9229 34 1 -0.3694 -7.2346 0.2542 35 1 3.9162 -8.6342 -0.0686 36 1 5.4860 -9.3143 1.7025 37 1 2.2480 -10.9526 3.9433 38 1 0.6776 -10.2681 2.1745 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. CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300010802150.mol2 39 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 11:54:20 Heat of formation + Delta-G solvation = 181.760196 kcal Electronic energy + Delta-G solvation = -32340.771802 eV Core-core repulsion = 26512.907094 eV Total energy + Delta-G solvation = -5827.864707 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 364.083 amu Computer time = 10.32 seconds Orbital eigenvalues (eV) -44.07083 -41.21136 -40.59823 -40.14047 -40.07634 -40.00683 -39.99463 -39.39947 -38.37779 -37.91581 -36.92836 -36.01069 -32.48658 -32.40563 -32.07503 -27.97753 -24.25607 -23.95090 -23.83860 -22.60347 -22.24388 -20.53315 -19.66315 -19.29700 -19.11962 -18.84098 -18.27614 -17.30155 -16.89626 -16.44580 -16.17571 -15.76705 -15.49100 -15.30326 -14.84405 -14.72089 -14.51797 -14.44795 -13.93716 -13.84091 -13.55114 -13.33055 -13.17822 -13.10952 -12.59640 -12.54671 -12.39879 -12.24171 -12.00103 -11.87640 -11.70975 -11.48311 -11.28701 -11.04952 -10.85040 -10.71516 -10.52236 -10.37543 -10.35771 -10.09058 -9.94687 -9.94517 -9.60843 -9.31838 -9.31001 -9.26251 -8.24556 -5.81802 -2.74959 -1.07525 -0.65320 -0.56416 -0.40764 -0.09867 0.58106 1.94666 2.22758 2.54820 2.75205 3.19006 3.34016 3.34891 3.38114 3.57764 3.66770 3.77839 3.81916 4.02476 4.11181 4.13401 4.20220 4.31835 4.36087 4.46183 4.51068 4.63949 4.69367 4.79357 4.85654 4.90659 4.94395 5.25188 5.39127 5.40169 5.48688 5.56133 6.27229 Molecular weight = 364.08amu Principal moments of inertia in cm(-1) A = 0.009970 B = 0.002347 C = 0.002017 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2807.618388 B =11925.403528 C =13881.562859 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.151 6.151 2 C 0.543 3.457 3 O -0.135 6.135 4 C 0.060 3.940 5 C -0.163 4.163 6 C -0.112 4.112 7 C -0.121 4.121 8 C 0.082 3.918 9 N -1.092 6.092 10 S 2.752 3.248 11 O -0.973 6.973 12 O -0.958 6.958 13 C -0.706 4.706 14 C 0.040 3.960 15 C -0.179 4.179 16 C 0.486 3.514 17 F -0.344 7.344 18 F -0.588 7.588 19 F -0.577 7.577 20 F -0.591 7.591 21 F -0.573 7.573 22 C -0.186 4.186 23 C 0.035 3.965 24 H 0.259 0.741 25 H 0.247 0.753 26 H 0.119 0.881 27 H 0.131 0.869 28 H 0.114 0.886 29 H 0.096 0.904 30 H 0.085 0.915 31 H 0.099 0.901 32 H 0.099 0.901 33 H 0.066 0.934 34 H 0.435 0.565 35 H 0.224 0.776 36 H 0.137 0.863 37 H 0.127 0.873 38 H 0.210 0.790 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -33.914 67.699 -40.073 85.669 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 -0.051 6.051 2 C 0.349 3.651 3 O -0.036 6.036 4 C 0.025 3.975 5 C -0.200 4.200 6 C -0.151 4.151 7 C -0.160 4.160 8 C -0.043 4.043 9 N -0.859 5.859 10 S 2.834 3.166 11 O -0.963 6.963 12 O -0.947 6.947 13 C -0.785 4.785 14 C 0.022 3.978 15 C -0.198 4.198 16 C 0.476 3.524 17 F -0.344 7.344 18 F -0.585 7.585 19 F -0.575 7.575 20 F -0.589 7.589 21 F -0.571 7.571 22 C -0.205 4.205 23 C 0.017 3.983 24 H 0.275 0.725 25 H 0.263 0.737 26 H 0.138 0.862 27 H 0.149 0.851 28 H 0.133 0.867 29 H 0.114 0.886 30 H 0.104 0.896 31 H 0.117 0.883 32 H 0.117 0.883 33 H 0.085 0.915 34 H 0.274 0.726 35 H 0.241 0.759 36 H 0.155 0.845 37 H 0.145 0.855 38 H 0.227 0.773 Dipole moment (debyes) X Y Z Total from point charges -34.180 67.595 -40.759 86.016 hybrid contribution 1.595 -0.997 3.155 3.673 sum -32.586 66.598 -37.605 83.134 Atomic orbital electron populations 1.91577 1.07886 1.39639 1.66029 1.23715 0.87016 0.84001 0.70328 1.91598 1.55310 0.89522 1.67135 1.28018 0.92684 0.57205 1.19564 1.23145 0.99297 0.87317 1.10243 1.21885 0.98770 0.87197 1.07251 1.21855 0.98665 0.89930 1.05545 1.21909 0.92061 0.86430 1.03944 1.55153 1.20170 1.22446 1.88090 1.00640 0.71459 0.72795 0.71743 1.93574 1.49501 1.66636 1.86596 1.93567 1.72896 1.86521 1.41762 1.31916 1.11335 1.16812 1.18448 1.21319 0.89034 0.92786 0.94628 1.21886 1.04642 1.01876 0.91391 1.25507 0.73060 0.87677 0.66147 2.00000 1.98921 1.49313 1.86117 1.99877 1.88545 1.80441 1.89626 1.99878 1.93578 1.88540 1.75480 1.99880 1.95739 1.74153 1.89099 1.99874 1.95092 1.63289 1.98803 1.21853 0.89345 1.05293 1.04010 1.21205 0.99947 0.90092 0.87040 0.72514 0.73711 0.86224 0.85063 0.86747 0.88565 0.89631 0.88260 0.88255 0.91531 0.72622 0.75906 0.84499 0.85466 0.77293 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 -0.15 4.87 16.88 19.05 0.32 5.19 16 2 C 0.54 -21.37 8.05 71.23 0.57 -20.80 16 3 O -0.13 4.42 18.00 19.04 0.34 4.76 16 4 C 0.06 -2.83 5.78 29.85 0.17 -2.66 16 5 C -0.16 6.15 4.50 30.59 0.14 6.29 16 6 C -0.11 3.10 5.21 30.59 0.16 3.26 16 7 C -0.12 1.97 5.36 30.60 0.16 2.13 16 8 C 0.08 -0.24 6.22 86.38 0.54 0.29 16 9 N -1.09 -4.38 6.00 -187.48 -1.12 -5.50 16 10 S 2.75 49.89 5.74 -56.49 -0.32 49.56 16 11 O -0.97 -23.19 17.28 -128.00 -2.21 -25.40 16 12 O -0.96 -19.52 16.76 -128.00 -2.15 -21.67 16 13 C -0.71 -23.01 5.95 22.27 0.13 -22.88 16 14 C 0.04 1.53 9.52 22.27 0.21 1.74 16 15 C -0.18 -11.29 8.62 22.27 0.19 -11.09 16 16 C 0.49 39.58 4.82 22.27 0.11 39.69 16 17 F -0.34 -43.08 16.65 44.97 0.75 -42.33 16 18 F -0.59 -67.17 15.32 44.97 0.69 -66.48 16 19 F -0.58 -66.58 15.30 44.97 0.69 -65.89 16 20 F -0.59 -69.28 15.31 44.97 0.69 -68.59 16 21 F -0.57 -64.20 15.31 44.97 0.69 -63.52 16 22 C -0.19 -12.31 8.62 22.27 0.19 -12.12 16 23 C 0.04 1.47 9.52 22.27 0.21 1.69 16 24 H 0.26 -14.09 8.14 -2.39 -0.02 -14.11 16 25 H 0.25 -12.74 8.14 -2.39 -0.02 -12.75 16 26 H 0.12 -4.35 8.10 -2.38 -0.02 -4.37 16 27 H 0.13 -5.13 8.10 -2.38 -0.02 -5.15 16 28 H 0.11 -3.49 8.14 -2.39 -0.02 -3.51 16 29 H 0.10 -2.50 8.14 -2.39 -0.02 -2.52 16 30 H 0.09 -1.36 8.14 -2.39 -0.02 -1.38 16 31 H 0.10 -1.87 8.14 -2.39 -0.02 -1.89 16 32 H 0.10 -0.47 7.75 -2.39 -0.02 -0.49 16 33 H 0.07 0.04 8.14 -2.38 -0.02 0.02 16 34 H 0.43 -0.72 8.65 -96.74 -0.84 -1.56 16 35 H 0.22 5.12 7.62 -2.91 -0.02 5.10 16 36 H 0.14 9.45 7.40 -2.91 -0.02 9.42 16 37 H 0.13 9.43 7.40 -2.91 -0.02 9.40 16 38 H 0.21 6.22 7.62 -2.91 -0.02 6.20 16 Total: -1.00 -331.93 360.36 0.04 -331.89 By element: Atomic # 1 Polarization: -16.45 SS G_CDS: -1.12 Total: -17.57 kcal Atomic # 6 Polarization: -17.25 SS G_CDS: 2.79 Total: -14.46 kcal Atomic # 7 Polarization: -4.38 SS G_CDS: -1.12 Total: -5.50 kcal Atomic # 8 Polarization: -33.42 SS G_CDS: -3.69 Total: -37.11 kcal Atomic # 9 Polarization: -310.32 SS G_CDS: 3.50 Total: -306.82 kcal Atomic # 16 Polarization: 49.89 SS G_CDS: -0.32 Total: 49.56 kcal Total: -331.93 0.04 -331.89 kcal The number of atoms in the molecule is 38 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. REAL300010802150.mol2 39 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 513.654 kcal (2) G-P(sol) polarization free energy of solvation -331.930 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 181.724 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.036 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -331.894 kcal (6) G-S(sol) free energy of system = (1) + (5) 181.760 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 10.32 seconds