Wall clock time and date at job start Mon Jan 13 2020 20:23:23 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 1.21285 * 1 3 3 C 1.50700 * 119.99869 * 2 1 4 4 C 1.53007 * 109.47214 * 359.97438 * 3 2 1 5 5 O 1.42657 * 109.49837 * 294.89719 * 4 3 2 6 Xx 1.42110 * 108.79239 * 240.01301 * 5 4 3 7 6 O 1.42003 * 126.47985 * 179.97438 * 6 5 4 8 7 C 1.57030 * 107.03982 * 0.02562 * 6 5 4 9 8 C 1.39054 * 132.97407 * 179.97438 * 8 6 5 10 9 C 1.38099 * 119.71072 * 180.02562 * 9 8 6 11 10 C 1.38362 * 120.05643 * 359.97381 * 10 9 8 12 11 C 1.38408 * 120.37812 * 0.02712 * 11 10 9 13 12 C 1.37929 * 120.07509 * 359.97438 * 12 11 10 14 13 N 1.34770 * 120.00207 * 180.02562 * 2 1 3 15 14 C 1.39755 * 120.00408 * 4.62451 * 14 2 1 16 15 C 1.38677 * 120.12243 * 325.02744 * 15 14 2 17 16 C 1.38300 * 120.03054 * 180.27029 * 16 15 14 18 17 Cl 1.73600 * 119.85673 * 179.74199 * 17 16 15 19 18 C 1.38470 * 120.28306 * 359.72363 * 17 16 15 20 19 C 1.38046 * 120.25041 * 0.02562 * 19 17 16 21 20 C 1.39206 * 119.96533 * 359.97438 * 20 19 17 22 21 C 1.48402 * 120.14127 * 180.02562 * 21 20 19 23 22 N 1.32873 * 126.66257 * 179.68697 * 22 21 20 24 23 N 1.28925 * 107.54722 * 179.89115 * 23 22 21 25 24 N 1.28735 * 109.11467 * 0.37694 * 24 23 22 26 25 N 1.28921 * 109.11790 * 359.76287 * 25 24 23 27 26 H 1.08994 * 109.47380 * 119.99893 * 3 2 1 28 27 H 1.09007 * 109.47439 * 240.00125 * 3 2 1 29 28 H 1.09000 * 109.49349 * 54.92673 * 4 3 2 30 29 H 0.96700 * 113.99743 * 0.03697 * 7 6 5 31 30 H 1.08003 * 120.14379 * 359.97438 * 9 8 6 32 31 H 1.07997 * 119.97621 * 179.97438 * 10 9 8 33 32 H 1.07996 * 119.80791 * 180.02562 * 11 10 9 34 33 H 1.07998 * 119.95676 * 180.02562 * 12 11 10 35 34 H 0.97004 * 120.00364 * 184.63444 * 14 2 1 36 35 H 1.07999 * 119.98317 * 359.97061 * 16 15 14 37 36 H 1.08004 * 119.87848 * 180.02562 * 19 17 16 38 37 H 1.08001 * 120.01760 * 180.02562 * 20 19 17 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 1.2129 0.0000 0.0000 3 6 1.9663 1.3051 0.0000 4 6 0.9720 2.4681 -0.0006 5 8 0.2328 2.4618 -1.2207 6 8 -0.0931 4.0781 -3.1487 7 6 1.4358 4.5355 -1.0070 8 6 2.0013 5.7974 -1.1539 9 6 2.8454 6.2871 -0.1768 10 6 3.1257 5.5242 0.9429 11 6 2.5646 4.2678 1.0922 12 6 1.7200 3.7683 0.1228 13 7 1.8867 -1.1671 -0.0005 14 6 1.1915 -2.3755 -0.0986 15 6 -0.0526 -2.5131 0.4984 16 6 -0.7364 -3.7115 0.4048 17 17 -2.2906 -3.8810 1.1596 18 6 -0.1870 -4.7767 -0.2886 19 6 1.0484 -4.6509 -0.8917 20 6 1.7457 -3.4493 -0.8041 21 6 3.0738 -3.3096 -1.4515 22 7 3.8448 -2.2275 -1.4549 23 7 4.9118 -2.5126 -2.1201 24 7 4.8352 -3.7273 -2.5395 25 7 3.7202 -4.2406 -2.1452 26 1 2.5929 1.3629 0.8899 27 1 2.5930 1.3629 -0.8900 28 1 0.2866 2.3611 0.8401 29 1 -0.6753 3.4151 -3.5445 30 1 1.7818 6.3915 -2.0287 31 1 3.2872 7.2664 -0.2868 32 1 3.7861 5.9113 1.7047 33 1 2.7877 3.6783 1.9691 34 1 2.8544 -1.1685 0.0674 35 1 -0.4855 -1.6855 1.0407 36 1 -0.7269 -5.7096 -0.3579 37 1 1.4732 -5.4840 -1.4320 There are 63 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 63 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) 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 REAL300019924029.mol2 38 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 20:23:23 Heat of formation + Delta-G solvation = 158.111782 kcal Electronic energy + Delta-G solvation = -29975.784232 eV Core-core repulsion = 25401.112294 eV Total energy + Delta-G solvation = -4574.671939 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 357.077 amu Computer time = 10.17 seconds Orbital eigenvalues (eV) -43.47585 -41.72346 -40.95340 -39.69792 -37.61117 -36.85404 -35.75730 -33.39284 -33.03844 -32.81002 -32.63908 -31.89332 -31.78969 -30.54319 -29.77344 -25.85555 -24.76591 -24.26479 -23.52766 -22.67247 -22.09263 -21.80534 -21.19396 -18.90928 -18.53439 -17.61753 -17.49252 -17.21358 -16.67344 -16.51226 -16.27495 -16.09943 -15.85808 -15.67977 -15.34126 -15.18554 -14.91537 -14.71031 -14.54776 -14.38072 -14.24545 -13.99821 -13.68040 -13.23338 -13.16622 -12.95233 -12.74592 -12.54471 -12.45778 -12.02591 -11.44112 -11.36956 -11.14095 -11.07443 -11.03041 -10.86357 -10.82919 -10.74951 -10.66989 -10.33782 -9.82645 -9.60628 -8.97581 -6.85556 -2.84606 -0.57653 -0.30661 -0.20452 0.15851 1.00878 1.46541 1.91222 2.01266 2.05951 2.16830 2.79332 2.80456 2.87002 3.27749 3.38095 3.55370 3.72063 3.73549 3.81699 3.85673 4.01478 4.04068 4.16209 4.22400 4.26321 4.32312 4.53510 4.67135 4.72996 4.74132 4.77491 4.91610 4.91955 5.01166 5.11292 5.25892 5.30793 5.40260 5.43259 5.50745 5.66181 5.75764 6.07678 6.41908 6.45422 7.04861 8.83430 Molecular weight = 357.08amu Principal moments of inertia in cm(-1) A = 0.009332 B = 0.003246 C = 0.002670 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2999.555093 B = 8622.836593 C =10485.317708 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.553 6.553 2 C 0.512 3.488 3 C -0.149 4.149 4 C 0.119 3.881 5 O -0.458 6.458 6 O -0.786 6.786 7 C 0.261 3.739 8 C -0.120 4.120 9 C -0.044 4.044 10 C -0.068 4.068 11 C -0.061 4.061 12 C -0.079 4.079 13 N -0.655 5.655 14 C 0.163 3.837 15 C -0.120 4.120 16 C -0.020 4.020 17 Cl -0.054 7.054 18 C -0.112 4.112 19 C -0.071 4.071 20 C -0.023 4.023 21 C 0.093 3.907 22 N -0.382 5.382 23 N -0.201 5.201 24 N -0.209 5.209 25 N -0.383 5.383 26 H 0.155 0.845 27 H 0.093 0.907 28 H 0.120 0.880 29 H 0.322 0.678 30 H 0.179 0.821 31 H 0.219 0.781 32 H 0.215 0.785 33 H 0.209 0.791 34 H 0.425 0.575 35 H 0.148 0.852 36 H 0.170 0.830 37 H 0.144 0.856 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.783 19.751 17.884 26.656 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 -0.430 6.430 2 C 0.302 3.698 3 C -0.189 4.189 4 C 0.055 3.945 5 O -0.405 6.405 6 O -0.615 6.615 7 C 0.253 3.747 8 C -0.137 4.137 9 C -0.061 4.061 10 C -0.084 4.084 11 C -0.078 4.078 12 C -0.080 4.080 13 N -0.302 5.302 14 C 0.065 3.935 15 C -0.141 4.141 16 C -0.048 4.048 17 Cl -0.025 7.025 18 C -0.131 4.131 19 C -0.092 4.092 20 C -0.029 4.029 21 C -0.186 4.186 22 N -0.247 5.247 23 N -0.193 5.193 24 N -0.200 5.200 25 N -0.247 5.247 26 H 0.173 0.827 27 H 0.111 0.889 28 H 0.136 0.864 29 H 0.155 0.845 30 H 0.196 0.804 31 H 0.236 0.764 32 H 0.232 0.768 33 H 0.226 0.774 34 H 0.267 0.733 35 H 0.165 0.835 36 H 0.188 0.812 37 H 0.162 0.838 Dipole moment (debyes) X Y Z Total from point charges -0.326 20.440 17.518 26.922 hybrid contribution -1.561 -1.438 -1.501 2.599 sum -1.886 19.002 16.017 24.923 Atomic orbital electron populations 1.90670 1.15250 1.87786 1.49329 1.21281 0.88101 0.86081 0.74372 1.22347 0.99397 0.89942 1.07222 1.20445 0.92547 0.88561 0.92946 1.95164 1.56637 1.60087 1.28632 1.93369 1.69863 1.42954 1.55316 1.30139 0.83004 0.91876 0.69703 1.22334 0.96271 0.90960 1.04143 1.22092 0.92636 1.02579 0.88787 1.22366 0.96603 0.91202 0.98268 1.21772 0.91706 0.97465 0.96856 1.22355 0.99606 0.95072 0.90971 1.43784 1.12223 1.03341 1.70887 1.17622 0.93304 0.86104 0.96463 1.20959 0.93954 0.97692 1.01515 1.20793 0.88868 0.95023 1.00094 1.98341 1.25967 1.97752 1.80398 1.21137 0.94920 0.99331 0.97705 1.21071 0.93874 0.95951 0.98285 1.17724 0.91012 0.95795 0.98337 1.24180 0.98751 0.90149 1.05538 1.74398 1.01877 1.26735 1.21684 1.77848 1.17393 1.10396 1.13633 1.77906 1.14194 1.04680 1.23237 1.74818 1.03429 1.30160 1.16326 0.82731 0.88896 0.86374 0.84516 0.80425 0.76421 0.76790 0.77406 0.73310 0.83465 0.81206 0.83837 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 141. 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 -0.55 -24.39 12.85 10.65 0.14 -24.25 16 2 C 0.51 19.47 7.55 87.66 0.66 20.13 16 3 C -0.15 -4.14 5.39 29.85 0.16 -3.98 16 4 C 0.12 3.37 3.12 29.79 0.09 3.46 16 5 O -0.46 -20.45 13.93 -121.96 -1.70 -22.15 16 6 O -0.79 -39.57 18.54 -128.58 -2.38 -41.96 16 7 C 0.26 5.81 10.28 22.77 0.23 6.04 16 8 C -0.12 -1.19 10.09 22.43 0.23 -0.96 16 9 C -0.04 0.09 10.04 22.27 0.22 0.32 16 10 C -0.07 0.30 10.04 22.34 0.22 0.53 16 11 C -0.06 -0.13 10.04 22.24 0.22 0.09 16 12 C -0.08 -1.28 5.56 -19.69 -0.11 -1.39 16 13 N -0.65 -26.32 4.73 -302.98 -1.43 -27.75 16 14 C 0.16 6.97 6.31 38.39 0.24 7.21 16 15 C -0.12 -4.59 8.47 22.39 0.19 -4.40 16 16 C -0.02 -0.66 6.32 22.34 0.14 -0.52 16 17 Cl -0.05 -1.50 28.95 -2.72 -0.08 -1.58 16 18 C -0.11 -3.57 9.81 22.28 0.22 -3.36 16 19 C -0.07 -2.76 9.69 22.46 0.22 -2.54 16 20 C -0.02 -1.06 5.89 -19.93 -0.12 -1.17 16 21 C 0.09 5.11 7.87 137.39 1.08 6.19 16 22 N -0.38 -21.38 9.75 -52.26 -0.51 -21.89 16 23 N -0.20 -12.10 13.45 37.02 0.50 -11.60 16 24 N -0.21 -12.85 13.45 37.02 0.50 -12.35 16 25 N -0.38 -22.58 12.15 -52.26 -0.64 -23.22 16 26 H 0.16 2.38 8.14 -2.39 -0.02 2.36 16 27 H 0.09 2.91 8.14 -2.38 -0.02 2.89 16 28 H 0.12 3.15 7.95 -2.39 -0.02 3.13 16 29 H 0.32 15.97 9.30 -74.06 -0.69 15.28 16 30 H 0.18 1.66 8.06 -2.91 -0.02 1.64 16 31 H 0.22 -2.40 8.06 -2.91 -0.02 -2.43 16 32 H 0.22 -2.92 8.06 -2.91 -0.02 -2.95 16 33 H 0.21 -1.04 8.06 -2.91 -0.02 -1.06 16 34 H 0.42 17.04 6.51 -92.71 -0.60 16.43 16 35 H 0.15 5.64 6.21 -2.91 -0.02 5.62 16 36 H 0.17 4.12 8.06 -2.91 -0.02 4.10 16 37 H 0.14 5.50 7.88 -2.91 -0.02 5.48 16 Total: -1.00 -107.40 348.72 -3.20 -110.60 By element: Atomic # 1 Polarization: 52.01 SS G_CDS: -1.51 Total: 50.50 kcal Atomic # 6 Polarization: 21.74 SS G_CDS: 3.91 Total: 25.65 kcal Atomic # 7 Polarization: -95.23 SS G_CDS: -1.58 Total: -96.81 kcal Atomic # 8 Polarization: -84.42 SS G_CDS: -3.95 Total: -88.36 kcal Atomic # 17 Polarization: -1.50 SS G_CDS: -0.08 Total: -1.58 kcal Total: -107.40 -3.20 -110.60 kcal The number of atoms in the molecule is 37 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. REAL300019924029.mol2 38 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 268.715 kcal (2) G-P(sol) polarization free energy of solvation -107.399 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 161.316 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.205 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -110.603 kcal (6) G-S(sol) free energy of system = (1) + (5) 158.112 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 10.17 seconds