Wall clock time and date at job start Mon Jan 13 2020 20:06:54 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 1.21291 * 1 3 3 C 1.50701 * 120.00142 * 2 1 4 4 C 1.53001 * 109.47135 * 359.97438 * 3 2 1 5 5 O 1.42658 * 109.49955 * 294.89179 * 4 3 2 6 Xx 1.42103 * 108.79679 * 240.01312 * 5 4 3 7 6 O 1.42002 * 126.47942 * 179.97438 * 6 5 4 8 7 C 1.57019 * 107.04207 * 0.02562 * 6 5 4 9 8 C 1.39051 * 132.98016 * 179.97438 * 8 6 5 10 9 C 1.38106 * 119.71539 * 180.02562 * 9 8 6 11 10 C 1.38352 * 120.05281 * 359.97438 * 10 9 8 12 11 C 1.38408 * 120.38554 * 0.02562 * 11 10 9 13 12 C 1.37930 * 120.07033 * 0.02562 * 12 11 10 14 13 N 1.34774 * 119.99859 * 179.97438 * 2 1 3 15 14 C 1.39813 * 119.99838 * 4.64020 * 14 2 1 16 15 C 1.38691 * 120.11242 * 325.00950 * 15 14 2 17 16 C 1.38186 * 120.05184 * 180.30526 * 16 15 14 18 17 C 1.38460 * 120.29648 * 359.69774 * 17 16 15 19 18 Cl 1.73594 * 119.88160 * 180.02562 * 18 17 16 20 19 C 1.38175 * 120.23579 * 0.02777 * 18 17 16 21 20 C 1.39196 * 119.93819 * 359.97438 * 20 18 17 22 21 C 1.48402 * 120.14238 * 179.97438 * 21 20 18 23 22 N 1.32877 * 126.65989 * 179.69027 * 22 21 20 24 23 N 1.28931 * 107.55000 * 179.87107 * 23 22 21 25 24 N 1.28735 * 109.11243 * 0.39368 * 24 23 22 26 25 N 1.28929 * 109.11574 * 359.75488 * 25 24 23 27 26 H 1.09000 * 109.46621 * 119.99772 * 3 2 1 28 27 H 1.09000 * 109.46630 * 239.99811 * 3 2 1 29 28 H 1.08994 * 109.49600 * 54.92657 * 4 3 2 30 29 H 0.96701 * 113.99935 * 0.04806 * 7 6 5 31 30 H 1.08004 * 120.14095 * 0.02562 * 9 8 6 32 31 H 1.08005 * 119.97353 * 179.97438 * 10 9 8 33 32 H 1.08007 * 119.80711 * 180.02562 * 11 10 9 34 33 H 1.07999 * 119.96481 * 180.02562 * 12 11 10 35 34 H 0.96998 * 120.00198 * 184.63170 * 14 2 1 36 35 H 1.07995 * 119.97633 * 0.03097 * 16 15 14 37 36 H 1.07995 * 119.85128 * 179.72768 * 17 16 15 38 37 H 1.07994 * 120.03205 * 179.97438 * 20 18 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 1.9664 1.3051 0.0000 4 6 0.9722 2.4681 -0.0006 5 8 0.2330 2.4619 -1.2208 6 8 -0.0928 4.0781 -3.1487 7 6 1.4360 4.5355 -1.0070 8 6 2.0015 5.7974 -1.1538 9 6 2.8457 6.2871 -0.1767 10 6 3.1259 5.5242 0.9429 11 6 2.5648 4.2678 1.0923 12 6 1.7211 3.7679 0.1223 13 7 1.8868 -1.1672 0.0005 14 6 1.1911 -2.3760 -0.0969 15 6 -0.0531 -2.5129 0.5004 16 6 -0.7369 -3.7102 0.4087 17 6 -0.1884 -4.7765 -0.2837 18 17 -1.0570 -6.2756 -0.3927 19 6 1.0478 -4.6517 -0.8881 20 6 1.7451 -3.4500 -0.8019 21 6 3.0734 -3.3111 -1.4489 22 7 3.8444 -2.2289 -1.4534 23 7 4.9119 -2.5148 -2.1174 24 7 4.8355 -3.7301 -2.5353 25 7 3.7202 -4.2428 -2.1411 26 1 2.5930 1.3628 0.8900 27 1 2.5931 1.3627 -0.8900 28 1 0.2868 2.3611 0.8400 29 1 -0.6751 3.4153 -3.5445 30 1 1.7814 6.3919 -2.0283 31 1 3.2875 7.2665 -0.2867 32 1 3.7863 5.9112 1.7048 33 1 2.7879 3.6782 1.9692 34 1 2.8544 -1.1686 0.0684 35 1 -0.4861 -1.6845 1.0413 36 1 -1.7035 -3.8146 0.8787 37 1 1.4727 -5.4856 -1.4270 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 REAL300019898618.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 20:06:54 Heat of formation + Delta-G solvation = 158.096382 kcal Electronic energy + Delta-G solvation = -29885.363354 eV Core-core repulsion = 25310.690747 eV Total energy + Delta-G solvation = -4574.672606 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 = 10.50 seconds Orbital eigenvalues (eV) -43.49044 -41.70646 -40.94428 -39.70375 -37.58802 -36.81521 -35.68196 -33.57642 -33.05290 -32.79664 -32.62473 -31.81397 -31.72431 -30.63716 -29.68630 -25.80799 -24.90296 -24.21822 -23.51859 -22.66513 -22.09666 -21.80171 -21.17670 -18.81619 -18.50046 -17.84732 -17.49001 -17.21375 -16.66751 -16.49152 -16.12331 -16.09014 -15.84507 -15.67211 -15.33531 -15.17159 -14.94011 -14.70677 -14.49210 -14.37093 -14.24260 -13.98673 -13.67094 -13.44897 -13.13774 -12.88963 -12.71212 -12.56654 -12.45021 -11.99104 -11.43791 -11.21245 -11.12559 -11.10893 -11.03036 -10.93915 -10.87286 -10.77557 -10.66228 -10.33055 -9.81429 -9.60625 -8.95986 -6.84480 -2.83851 -0.56855 -0.29885 -0.15513 0.09810 1.06425 1.46929 1.91638 2.00055 2.06694 2.17326 2.78775 2.80197 2.87904 3.22699 3.38867 3.56663 3.72572 3.74355 3.82461 3.86053 4.00619 4.05377 4.15386 4.23608 4.26113 4.34806 4.54441 4.63294 4.71193 4.74446 4.83659 4.92559 4.95450 5.01958 5.07937 5.23603 5.31431 5.40164 5.41311 5.49090 5.62693 5.77019 6.06148 6.43503 6.46898 7.05830 8.81874 Molecular weight = 357.08amu Principal moments of inertia in cm(-1) A = 0.011768 B = 0.002825 C = 0.002509 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2378.667162 B = 9907.408076 C =11157.501782 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.551 6.551 2 C 0.514 3.486 3 C -0.151 4.151 4 C 0.119 3.881 5 O -0.457 6.457 6 O -0.788 6.788 7 C 0.260 3.740 8 C -0.120 4.120 9 C -0.045 4.045 10 C -0.068 4.068 11 C -0.060 4.060 12 C -0.079 4.079 13 N -0.656 5.656 14 C 0.159 3.841 15 C -0.112 4.112 16 C -0.081 4.081 17 C -0.048 4.048 18 Cl -0.057 7.057 19 C -0.077 4.077 20 C -0.017 4.017 21 C 0.094 3.906 22 N -0.379 5.379 23 N -0.200 5.200 24 N -0.209 5.209 25 N -0.386 5.386 26 H 0.155 0.845 27 H 0.091 0.909 28 H 0.123 0.877 29 H 0.322 0.678 30 H 0.178 0.822 31 H 0.219 0.781 32 H 0.215 0.785 33 H 0.210 0.790 34 H 0.424 0.576 35 H 0.157 0.843 36 H 0.171 0.829 37 H 0.132 0.868 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -1.299 20.739 18.581 27.876 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 -0.429 6.429 2 C 0.304 3.696 3 C -0.190 4.190 4 C 0.055 3.945 5 O -0.404 6.404 6 O -0.617 6.617 7 C 0.253 3.747 8 C -0.138 4.138 9 C -0.061 4.061 10 C -0.085 4.085 11 C -0.077 4.077 12 C -0.080 4.080 13 N -0.303 5.303 14 C 0.060 3.940 15 C -0.132 4.132 16 C -0.100 4.100 17 C -0.076 4.076 18 Cl -0.028 7.028 19 C -0.099 4.099 20 C -0.023 4.023 21 C -0.185 4.185 22 N -0.244 5.244 23 N -0.191 5.191 24 N -0.200 5.200 25 N -0.250 5.250 26 H 0.173 0.827 27 H 0.110 0.890 28 H 0.139 0.861 29 H 0.154 0.846 30 H 0.195 0.805 31 H 0.235 0.765 32 H 0.232 0.768 33 H 0.227 0.773 34 H 0.265 0.735 35 H 0.174 0.826 36 H 0.188 0.812 37 H 0.150 0.850 Dipole moment (debyes) X Y Z Total from point charges -0.777 21.302 18.133 27.985 hybrid contribution -1.381 -1.737 -1.720 2.808 sum -2.158 19.565 16.413 25.629 Atomic orbital electron populations 1.90657 1.15119 1.87774 1.49348 1.21236 0.88102 0.85965 0.74345 1.22354 0.99436 0.90033 1.07199 1.20459 0.92549 0.88495 0.92970 1.95167 1.56385 1.60316 1.28544 1.93370 1.69837 1.43011 1.55467 1.30144 0.83027 0.91868 0.69696 1.22331 0.96285 0.91027 1.04128 1.22086 0.92654 1.02582 0.88811 1.22365 0.96620 0.91258 0.98257 1.21772 0.91690 0.97415 0.96852 1.22372 0.99591 0.95105 0.90926 1.43829 1.12265 1.03437 1.70770 1.17968 0.94084 0.85722 0.96186 1.21227 0.93222 0.98543 1.00256 1.21243 1.01032 0.89993 0.97765 1.20664 0.93724 0.89470 1.03734 1.98336 1.75501 1.31620 1.97307 1.20811 0.93356 0.96619 0.99117 1.17419 0.90968 0.95109 0.98844 1.24135 0.98674 0.90170 1.05562 1.74396 1.01805 1.26564 1.21681 1.77843 1.17337 1.10342 1.13619 1.77911 1.14146 1.04691 1.23239 1.74838 1.03494 1.30295 1.16421 0.82697 0.89031 0.86070 0.84551 0.80478 0.76481 0.76824 0.77350 0.73464 0.82551 0.81204 0.84997 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 144. 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 -23.21 12.85 10.62 0.14 -23.08 16 2 C 0.51 18.83 7.55 87.66 0.66 19.49 16 3 C -0.15 -4.02 5.39 29.85 0.16 -3.86 16 4 C 0.12 3.25 3.12 29.79 0.09 3.35 16 5 O -0.46 -19.98 13.93 -121.96 -1.70 -21.67 16 6 O -0.79 -39.36 18.54 -128.58 -2.38 -41.74 16 7 C 0.26 5.67 10.28 22.77 0.23 5.91 16 8 C -0.12 -1.15 10.09 22.43 0.23 -0.93 16 9 C -0.04 0.11 10.04 22.27 0.22 0.33 16 10 C -0.07 0.33 10.04 22.34 0.22 0.56 16 11 C -0.06 -0.09 10.04 22.24 0.22 0.13 16 12 C -0.08 -1.22 5.56 -19.69 -0.11 -1.33 16 13 N -0.66 -25.72 4.73 -302.93 -1.43 -27.15 16 14 C 0.16 6.63 6.31 38.38 0.24 6.87 16 15 C -0.11 -3.98 8.69 22.37 0.19 -3.79 16 16 C -0.08 -2.50 9.81 22.31 0.22 -2.28 16 17 C -0.05 -1.66 6.31 22.31 0.14 -1.52 16 18 Cl -0.06 -1.64 28.95 -2.72 -0.08 -1.71 16 19 C -0.08 -3.22 9.47 22.49 0.21 -3.01 16 20 C -0.02 -0.82 5.89 -19.93 -0.12 -0.94 16 21 C 0.09 5.23 7.87 137.39 1.08 6.31 16 22 N -0.38 -21.32 9.75 -52.26 -0.51 -21.83 16 23 N -0.20 -12.09 13.45 37.02 0.50 -11.59 16 24 N -0.21 -12.99 13.45 37.02 0.50 -12.49 16 25 N -0.39 -23.25 12.15 -52.26 -0.64 -23.89 16 26 H 0.16 2.24 8.14 -2.39 -0.02 2.22 16 27 H 0.09 2.81 8.14 -2.39 -0.02 2.79 16 28 H 0.12 3.05 7.95 -2.39 -0.02 3.03 16 29 H 0.32 15.82 9.30 -74.06 -0.69 15.13 16 30 H 0.18 1.62 8.06 -2.91 -0.02 1.59 16 31 H 0.22 -2.44 8.06 -2.91 -0.02 -2.46 16 32 H 0.22 -2.99 8.06 -2.91 -0.02 -3.01 16 33 H 0.21 -1.19 8.06 -2.91 -0.02 -1.21 16 34 H 0.42 16.74 6.52 -92.71 -0.60 16.13 16 35 H 0.16 5.29 6.21 -2.91 -0.02 5.27 16 36 H 0.17 3.98 8.06 -2.91 -0.02 3.96 16 37 H 0.13 5.68 7.88 -2.91 -0.02 5.66 16 Total: -1.00 -107.58 348.73 -3.20 -110.79 By element: Atomic # 1 Polarization: 50.60 SS G_CDS: -1.51 Total: 49.10 kcal Atomic # 6 Polarization: 21.37 SS G_CDS: 3.91 Total: 25.28 kcal Atomic # 7 Polarization: -95.37 SS G_CDS: -1.58 Total: -96.95 kcal Atomic # 8 Polarization: -82.55 SS G_CDS: -3.95 Total: -86.50 kcal Atomic # 17 Polarization: -1.64 SS G_CDS: -0.08 Total: -1.71 kcal Total: -107.58 -3.20 -110.79 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. REAL300019898618.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 268.882 kcal (2) G-P(sol) polarization free energy of solvation -107.581 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 161.301 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) -110.786 kcal (6) G-S(sol) free energy of system = (1) + (5) 158.096 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 10.50 seconds