Wall clock time and date at job start Mon Jan 13 2020 18:51:21 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 1.21564 * 1 3 3 N 1.34778 * 120.00323 * 2 1 4 4 C 1.46503 * 119.99930 * 359.97438 * 3 2 1 5 5 C 1.50698 * 109.47086 * 85.00003 * 4 3 2 6 6 N 1.32506 * 126.60260 * 44.68820 * 5 4 3 7 7 N 1.28942 * 107.59152 * 179.86747 * 6 5 4 8 8 N 1.28756 * 109.00703 * 0.40431 * 7 6 5 9 9 N 1.28931 * 109.01118 * 359.74432 * 8 7 6 10 10 C 1.50697 * 109.47172 * 205.00280 * 4 3 2 11 11 C 1.38222 * 119.97678 * 140.00064 * 10 4 3 12 12 C 1.38260 * 120.06233 * 180.02562 * 11 10 4 13 13 C 1.38273 * 120.01120 * 0.25925 * 12 11 10 14 14 Cl 1.73599 * 120.02609 * 179.72382 * 13 12 11 15 15 C 1.38598 * 119.94982 * 359.41772 * 13 12 11 16 16 F 1.35103 * 120.02891 * 180.27917 * 15 13 12 17 17 C 1.38239 * 119.97383 * 319.97556 * 10 4 3 18 18 C 1.47722 * 119.99877 * 179.97438 * 2 1 3 19 19 C 1.39285 * 120.10242 * 179.72799 * 18 2 1 20 20 C 1.39156 * 119.74971 * 179.72657 * 19 18 2 21 Xx 1.56997 * 120.01192 * 180.27480 * 20 19 18 22 21 O 1.42001 * 119.99988 * 180.29721 * 21 20 19 23 22 O 1.41999 * 120.00022 * 0.29462 * 21 20 19 24 23 C 1.39610 * 119.97156 * 0.56744 * 20 19 18 25 24 C 1.37896 * 120.22022 * 359.70731 * 24 20 19 26 25 C 1.38486 * 120.24133 * 359.97438 * 25 24 20 27 26 F 1.35101 * 119.98337 * 180.02562 * 26 25 24 28 27 H 0.96993 * 120.00550 * 179.97438 * 3 2 1 29 28 H 1.09012 * 109.46888 * 325.00097 * 4 3 2 30 29 H 1.08002 * 119.96676 * 359.97438 * 11 10 4 31 30 H 1.08002 * 119.99108 * 179.97438 * 12 11 10 32 31 H 1.07999 * 120.00941 * 359.97438 * 17 10 4 33 32 H 1.07996 * 120.12758 * 359.97438 * 19 18 2 34 33 H 0.96697 * 113.99909 * 179.97438 * 22 21 20 35 34 H 0.96707 * 113.99782 * 180.02562 * 23 21 20 36 35 H 1.08004 * 119.89415 * 179.67927 * 24 20 19 37 36 H 1.07995 * 119.88086 * 179.97438 * 25 24 20 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 1.2156 0.0000 0.0000 3 7 1.8896 1.1672 0.0000 4 6 1.1571 2.4360 -0.0006 5 6 0.7982 2.8094 1.4146 6 7 1.5928 2.7494 2.4733 7 7 0.9152 3.1551 3.4926 8 7 -0.2763 3.4584 3.1103 9 7 -0.3745 3.2556 1.8408 10 6 2.0214 3.5146 -0.6010 11 6 1.4636 4.4566 -1.4449 12 6 2.2550 5.4467 -1.9971 13 6 3.6068 5.4923 -1.7098 14 17 4.6021 6.7310 -2.4087 15 6 4.1653 4.5520 -0.8584 16 9 5.4848 4.5985 -0.5721 17 6 3.3713 3.5616 -0.3069 18 6 1.9542 -1.2793 0.0006 19 6 3.3471 -1.2819 -0.0051 20 6 4.0354 -2.4912 0.0012 21 8 6.3075 -3.7355 0.0014 22 8 6.3232 -1.2760 0.0013 23 6 3.3293 -3.6956 0.0013 24 6 1.9504 -3.6918 0.0012 25 6 1.2563 -2.4934 0.0015 26 9 -0.0948 -2.4957 0.0019 27 1 2.8595 1.1672 0.0004 28 1 0.2466 2.3296 -0.5904 29 1 0.4088 4.4186 -1.6737 30 1 1.8181 6.1819 -2.6567 31 1 3.8063 2.8258 0.3532 32 1 3.8908 -0.3488 -0.0104 33 1 7.2698 -3.6405 0.0011 34 1 7.2843 -1.3833 0.0010 35 1 3.8649 -4.6335 0.0010 36 1 1.4097 -4.6266 0.0008 There are 67 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 67 No. of singly occupied orbitals= 1 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). Cl: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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 REAL300019764243.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 18:51:21 Heat of formation + Delta-G solvation = 65.241675 kcal Electronic energy + Delta-G solvation = -33859.316253 eV Core-core repulsion = 28469.935354 eV Total energy + Delta-G solvation = -5389.380899 eV No. of doubly occupied orbitals = 67 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 381.058 amu Computer time = 1.20 seconds Orbital eigenvalues (eV) -50.41850 -50.12678 -43.38659 -41.78004 -40.61047 -39.79269 -37.84293 -36.56192 -34.02251 -33.25883 -32.91484 -32.67802 -32.31210 -31.96129 -31.73723 -31.32895 -27.83105 -25.72171 -24.37184 -23.92106 -23.50635 -22.89872 -22.12410 -21.39714 -19.92791 -18.90581 -18.49513 -18.06229 -17.77053 -17.58287 -17.36899 -17.10111 -16.84007 -16.62591 -16.36633 -16.14012 -15.99281 -15.59192 -15.33007 -15.25129 -15.14208 -15.11015 -14.80150 -14.58992 -14.36858 -14.29500 -14.16503 -13.95657 -13.27612 -13.18375 -12.76644 -12.62007 -12.36519 -12.05901 -11.60048 -11.42745 -11.40940 -11.30914 -11.10173 -10.72765 -10.71475 -10.69898 -10.57947 -10.23856 -10.18823 -10.02551 -9.77443 -6.59894 -3.17774 -1.18563 -0.88000 -0.32143 -0.07959 0.83149 1.09876 1.47040 1.88952 2.07226 2.14215 2.28166 2.34092 2.54311 2.78933 2.86594 2.99731 3.19330 3.35764 3.47667 3.59507 3.65686 3.89370 3.94390 4.00903 4.10828 4.17426 4.26249 4.37101 4.50169 4.60418 4.76339 4.81154 4.81608 4.85792 5.09772 5.33445 5.47340 5.59838 5.81150 6.03373 6.25238 6.36650 6.55504 6.71906 8.99217 Molecular weight = 381.06amu Principal moments of inertia in cm(-1) A = 0.007329 B = 0.003463 C = 0.002712 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 3819.318648 B = 8083.806297 C =10320.472760 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.536 6.536 2 C 0.562 3.438 3 N -0.696 5.696 4 C 0.310 3.690 5 C 0.054 3.946 6 N -0.382 5.382 7 N -0.219 5.219 8 N -0.218 5.218 9 N -0.389 5.389 10 C -0.059 4.059 11 C -0.093 4.093 12 C -0.067 4.067 13 C -0.075 4.075 14 Cl -0.043 7.043 15 C 0.097 3.903 16 F -0.133 7.133 17 C -0.130 4.130 18 C -0.134 4.134 19 C -0.047 4.047 20 C 0.306 3.694 21 O -0.704 6.704 22 O -0.721 6.721 23 C -0.024 4.024 24 C -0.072 4.072 25 C 0.177 3.823 26 F -0.098 7.098 27 H 0.410 0.590 28 H 0.119 0.881 29 H 0.166 0.834 30 H 0.182 0.818 31 H 0.139 0.861 32 H 0.177 0.823 33 H 0.341 0.659 34 H 0.339 0.661 35 H 0.217 0.783 36 H 0.244 0.756 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 4.262 -10.327 -15.728 19.292 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 -0.413 6.413 2 C 0.349 3.651 3 N -0.349 5.349 4 C 0.202 3.798 5 C -0.230 4.230 6 N -0.247 5.247 7 N -0.211 5.211 8 N -0.209 5.209 9 N -0.254 5.254 10 C -0.061 4.061 11 C -0.111 4.111 12 C -0.086 4.086 13 C -0.102 4.102 14 Cl -0.014 7.014 15 C 0.077 3.923 16 F -0.112 7.112 17 C -0.150 4.150 18 C -0.139 4.139 19 C -0.066 4.066 20 C 0.298 3.702 21 O -0.535 6.535 22 O -0.551 6.551 23 C -0.041 4.041 24 C -0.089 4.089 25 C 0.156 3.844 26 F -0.076 7.076 27 H 0.249 0.751 28 H 0.137 0.863 29 H 0.183 0.817 30 H 0.199 0.801 31 H 0.157 0.843 32 H 0.194 0.806 33 H 0.177 0.823 34 H 0.174 0.826 35 H 0.233 0.767 36 H 0.260 0.740 Dipole moment (debyes) X Y Z Total from point charges 1.696 -9.898 -14.715 17.815 hybrid contribution 3.311 0.500 -0.018 3.349 sum 5.007 -9.398 -14.733 18.178 Atomic orbital electron populations 1.90923 1.13659 1.87031 1.49724 1.17918 0.86923 0.83584 0.76696 1.45767 1.10820 1.04528 1.73781 1.17365 0.94575 0.80756 0.87132 1.26150 0.89970 1.08819 0.98064 1.74656 1.30809 1.22183 0.97012 1.77904 1.00682 1.18557 1.23931 1.77914 1.15211 1.22698 1.05114 1.74720 1.24333 1.20944 1.05369 1.19609 0.92580 0.97221 0.96698 1.21342 1.01969 0.92798 0.95021 1.21265 0.89450 0.98648 0.99207 1.21160 0.94071 0.94028 1.00975 1.98380 1.69225 1.51313 1.82515 1.17390 0.78518 0.97205 0.99174 1.91522 1.31480 1.95997 1.92168 1.20880 0.93815 0.99404 1.00871 1.19621 0.88695 0.94301 1.11245 1.21298 0.89468 1.00396 0.95398 1.28268 0.36616 0.94124 1.11220 1.93400 1.24058 1.36062 1.99987 1.93447 1.23778 1.37929 1.99987 1.21988 0.90287 0.98860 0.92994 1.21631 0.87925 0.99122 1.00241 1.18309 0.78537 0.92857 0.94657 1.91712 1.26998 1.97048 1.91832 0.75092 0.86318 0.81683 0.80118 0.84326 0.80562 0.82268 0.82560 0.76670 0.73986 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -0.54 -21.05 14.99 -3.92 -0.06 -21.11 16 2 C 0.56 17.70 7.73 86.75 0.67 18.37 16 3 N -0.70 -22.06 4.96 -452.68 -2.25 -24.30 16 4 C 0.31 11.49 2.71 43.50 0.12 11.61 16 5 C 0.05 2.71 7.16 138.33 0.99 3.70 16 6 N -0.38 -21.26 12.45 -50.85 -0.63 -21.90 16 7 N -0.22 -13.47 13.46 37.02 0.50 -12.97 16 8 N -0.22 -13.49 13.46 37.02 0.50 -12.99 16 9 N -0.39 -22.39 12.45 -50.85 -0.63 -23.02 16 10 C -0.06 -1.86 4.94 -19.87 -0.10 -1.95 16 11 C -0.09 -2.35 9.67 22.27 0.22 -2.13 16 12 C -0.07 -1.47 9.83 22.28 0.22 -1.26 16 13 C -0.07 -1.92 6.33 22.36 0.14 -1.77 16 14 Cl -0.04 -1.00 28.62 -2.72 -0.08 -1.08 16 15 C 0.10 2.91 7.28 22.39 0.16 3.07 16 16 F -0.13 -4.18 16.84 44.97 0.76 -3.42 16 17 C -0.13 -4.09 9.03 22.31 0.20 -3.89 16 18 C -0.13 -2.89 5.87 -20.08 -0.12 -3.01 16 19 C -0.05 -0.93 9.24 22.74 0.21 -0.72 16 20 C 0.31 5.69 9.79 22.82 0.22 5.92 16 21 O -0.70 -21.42 17.23 -127.47 -2.20 -23.61 16 22 O -0.72 -25.31 17.23 -127.47 -2.20 -27.50 16 23 C -0.02 -0.20 9.74 22.52 0.22 0.02 16 24 C -0.07 -0.37 10.00 22.25 0.22 -0.14 16 25 C 0.18 2.80 7.29 22.77 0.17 2.96 16 26 F -0.10 -2.12 15.54 44.97 0.70 -1.42 16 27 H 0.41 11.16 4.90 -92.71 -0.45 10.71 16 28 H 0.12 4.33 7.44 -2.38 -0.02 4.32 16 29 H 0.17 3.49 8.03 -2.91 -0.02 3.47 16 30 H 0.18 2.65 8.06 -2.91 -0.02 2.63 16 31 H 0.14 4.43 6.92 -2.91 -0.02 4.41 16 32 H 0.18 3.77 6.10 -2.91 -0.02 3.75 16 33 H 0.34 9.04 8.90 -74.06 -0.66 8.38 16 34 H 0.34 10.25 8.90 -74.05 -0.66 9.59 16 35 H 0.22 0.90 7.76 -2.91 -0.02 0.88 16 36 H 0.24 -1.18 8.06 -2.91 -0.02 -1.20 16 Total: -1.00 -91.65 358.90 -3.97 -95.61 By element: Atomic # 1 Polarization: 48.86 SS G_CDS: -1.92 Total: 46.94 kcal Atomic # 6 Polarization: 27.22 SS G_CDS: 3.54 Total: 30.77 kcal Atomic # 7 Polarization: -92.66 SS G_CDS: -2.52 Total: -95.18 kcal Atomic # 8 Polarization: -67.78 SS G_CDS: -4.45 Total: -72.23 kcal Atomic # 9 Polarization: -6.30 SS G_CDS: 1.46 Total: -4.84 kcal Atomic # 17 Polarization: -1.00 SS G_CDS: -0.08 Total: -1.08 kcal Total: -91.65 -3.97 -95.61 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. REAL300019764243.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 160.856 kcal (2) G-P(sol) polarization free energy of solvation -91.649 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 69.207 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.966 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -95.615 kcal (6) G-S(sol) free energy of system = (1) + (5) 65.242 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.20 seconds