Wall clock time and date at job start Mon Jan 13 2020 19:19:46 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 C 2 2 C 1.53005 * 1 3 3 C 1.52999 * 109.47090 * 2 1 4 4 C 1.53001 * 109.46740 * 180.02562 * 3 2 1 5 5 C 1.53005 * 109.46584 * 184.99709 * 4 3 2 6 6 N 1.46492 * 109.47407 * 59.99703 * 3 2 1 7 7 C 1.34777 * 119.99989 * 60.00010 * 6 3 2 8 8 O 1.21558 * 120.00247 * 0.02562 * 7 6 3 9 9 C 1.47791 * 119.99702 * 180.02562 * 7 6 3 10 10 C 1.39288 * 120.09870 * 359.72588 * 9 7 6 11 11 C 1.39152 * 119.74579 * 179.76894 * 10 9 7 12 Xx 1.56997 * 120.03112 * 180.23149 * 11 10 9 13 12 O 1.42002 * 119.99806 * 180.25546 * 12 11 10 14 13 O 1.41993 * 120.00374 * 0.25175 * 12 11 10 15 14 C 1.39549 * 119.93553 * 0.48238 * 11 10 9 16 15 C 1.38009 * 120.19251 * 359.77257 * 15 11 10 17 16 C 1.38281 * 120.25831 * 359.97438 * 16 15 11 18 17 Cl 1.73602 * 119.97213 * 179.97438 * 17 16 15 19 18 C 1.50698 * 109.46657 * 299.99513 * 3 2 1 20 19 N 1.32105 * 126.53451 * 180.02562 * 19 3 2 21 20 N 1.28944 * 107.64313 * 179.97438 * 20 19 3 22 21 N 1.28777 * 108.89112 * 0.02562 * 21 20 19 23 22 N 1.28934 * 108.89703 * 359.97438 * 22 21 20 24 23 H 1.09005 * 109.46747 * 180.02562 * 1 2 3 25 24 H 1.09000 * 109.47183 * 300.00545 * 1 2 3 26 25 H 1.09003 * 109.46563 * 60.00764 * 1 2 3 27 26 H 1.09000 * 109.47183 * 239.99455 * 2 1 3 28 27 H 1.09002 * 109.47015 * 119.99520 * 2 1 3 29 28 H 1.09000 * 109.47145 * 304.99265 * 4 3 2 30 29 H 1.09000 * 109.47347 * 64.99786 * 4 3 2 31 30 H 1.09000 * 109.47215 * 59.99996 * 5 4 3 32 31 H 1.09003 * 109.47042 * 180.02562 * 5 4 3 33 32 H 1.09000 * 109.47017 * 299.99635 * 5 4 3 34 33 H 0.97001 * 119.99959 * 240.00247 * 6 3 2 35 34 H 1.08004 * 120.12781 * 359.97438 * 10 9 7 36 35 H 0.96696 * 114.00196 * 179.97438 * 13 12 11 37 36 H 0.96702 * 114.00099 * 179.97438 * 14 12 11 38 37 H 1.08004 * 119.90555 * 179.74536 * 15 11 10 39 38 H 1.07996 * 119.87178 * 179.97438 * 16 15 11 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5300 0.0000 0.0000 3 6 2.0400 1.4425 0.0000 4 6 3.5700 1.4424 -0.0006 5 6 4.0801 2.8795 0.1250 6 7 1.5517 2.1331 1.1960 7 6 1.8772 1.6727 2.4202 8 8 2.5765 0.6847 2.5319 9 6 1.3841 2.3692 3.6268 10 6 0.5875 3.5049 3.5012 11 6 0.1232 4.1521 4.6422 12 8 -1.2486 6.0927 5.6733 13 8 -1.1272 5.9219 3.2228 14 6 0.4651 3.6677 5.9055 15 6 1.2589 2.5453 6.0269 16 6 1.7204 1.8929 4.8984 17 17 2.7191 0.4821 5.0598 18 6 1.5377 2.1528 -1.2305 19 7 1.7763 3.4079 -1.5666 20 7 1.1732 3.6348 -2.6834 21 7 0.5656 2.5618 -3.0547 22 7 0.7751 1.6390 -2.1790 23 1 -0.3633 -1.0277 0.0005 24 1 -0.3633 0.5139 0.8899 25 1 -0.3632 0.5137 -0.8901 26 1 1.8934 -0.5139 -0.8899 27 1 1.8934 -0.5138 0.8900 28 1 3.9337 0.8529 0.8410 29 1 3.9330 1.0082 -0.9322 30 1 3.7171 3.3137 1.0566 31 1 5.1701 2.8795 0.1241 32 1 3.7164 3.4689 -0.7166 33 1 0.9940 2.9218 1.1070 34 1 0.3284 3.8798 2.5220 35 1 -1.7963 6.8684 5.4907 36 1 -1.6856 6.7113 3.2416 37 1 0.1079 4.1729 6.7907 38 1 1.5208 2.1752 7.0071 There are 59 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 59 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 REAL300019804335.mol2 39 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 19:19:46 Heat of formation + Delta-G solvation = 133.767330 kcal Electronic energy + Delta-G solvation = -28250.972668 eV Core-core repulsion = 24005.300539 eV Total energy + Delta-G solvation = -4245.672129 eV No. of doubly occupied orbitals = 59 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 325.108 amu Computer time = 0.92 seconds Orbital eigenvalues (eV) -43.48262 -41.98597 -40.36666 -37.90694 -37.65402 -34.42694 -33.54329 -33.28518 -32.71741 -32.52095 -32.36885 -31.97521 -31.23825 -27.68258 -25.67822 -24.22219 -23.67668 -22.97783 -22.77538 -21.75969 -20.39681 -19.57946 -18.04860 -17.65361 -16.85619 -16.70437 -16.30193 -16.11281 -15.89904 -15.62991 -15.43378 -15.16971 -14.88824 -14.70709 -14.60280 -14.40269 -14.25959 -14.13329 -13.64845 -13.52158 -13.07295 -12.66035 -12.56470 -12.46013 -12.15320 -11.95682 -11.87144 -11.68619 -11.43374 -11.32291 -11.20558 -11.00253 -10.70899 -10.60287 -10.53363 -10.52764 -10.25711 -10.13661 -9.92409 -6.64250 -3.16678 -1.15333 -0.87486 0.67266 1.20332 1.57972 2.00020 2.17790 2.32818 2.54031 2.84499 2.98076 3.15797 3.36428 3.68400 3.78680 3.83744 3.98031 4.03540 4.19717 4.36149 4.40892 4.52166 4.56661 4.62923 4.69059 4.81299 4.94073 4.99387 5.04352 5.10125 5.19263 5.29737 5.44067 5.46074 5.51389 5.76902 5.95740 6.27073 6.32816 6.37039 6.52126 6.87786 9.05197 Molecular weight = 325.11amu Principal moments of inertia in cm(-1) A = 0.011370 B = 0.005407 C = 0.004159 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2462.054301 B = 5177.656631 C = 6730.570251 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.148 4.148 2 C -0.111 4.111 3 C 0.297 3.703 4 C -0.117 4.117 5 C -0.146 4.146 6 N -0.698 5.698 7 C 0.563 3.437 8 O -0.506 6.506 9 C -0.082 4.082 10 C -0.074 4.074 11 C 0.318 3.682 12 O -0.705 6.705 13 O -0.737 6.737 14 C -0.045 4.045 15 C -0.034 4.034 16 C 0.022 3.978 17 Cl 0.021 6.979 18 C 0.061 3.939 19 N -0.381 5.381 20 N -0.223 5.223 21 N -0.222 5.222 22 N -0.377 5.377 23 H 0.063 0.937 24 H 0.042 0.958 25 H 0.052 0.948 26 H 0.061 0.939 27 H 0.097 0.903 28 H 0.100 0.900 29 H 0.053 0.947 30 H 0.050 0.950 31 H 0.061 0.939 32 H 0.051 0.949 33 H 0.398 0.602 34 H 0.163 0.837 35 H 0.341 0.659 36 H 0.336 0.664 37 H 0.213 0.787 38 H 0.241 0.759 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 4.916 -6.982 24.501 25.946 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 C -0.205 4.205 2 C -0.149 4.149 3 C 0.208 3.792 4 C -0.156 4.156 5 C -0.204 4.204 6 N -0.349 5.349 7 C 0.349 3.651 8 O -0.383 6.383 9 C -0.087 4.087 10 C -0.093 4.093 11 C 0.310 3.690 12 O -0.537 6.537 13 O -0.568 6.568 14 C -0.062 4.062 15 C -0.051 4.051 16 C -0.007 4.007 17 Cl 0.051 6.949 18 C -0.221 4.221 19 N -0.245 5.245 20 N -0.214 5.214 21 N -0.214 5.214 22 N -0.241 5.241 23 H 0.082 0.918 24 H 0.062 0.938 25 H 0.071 0.929 26 H 0.079 0.921 27 H 0.115 0.885 28 H 0.119 0.881 29 H 0.072 0.928 30 H 0.069 0.931 31 H 0.080 0.920 32 H 0.070 0.930 33 H 0.233 0.767 34 H 0.180 0.820 35 H 0.177 0.823 36 H 0.171 0.829 37 H 0.230 0.770 38 H 0.257 0.743 Dipole moment (debyes) X Y Z Total from point charges 6.018 -8.541 23.732 25.930 hybrid contribution -1.703 2.453 -0.764 3.083 sum 4.315 -6.088 22.968 24.149 Atomic orbital electron populations 1.21795 0.95628 1.01623 1.01470 1.21685 0.96720 0.93543 1.02974 1.18233 0.93558 0.90302 0.77057 1.21792 0.92298 0.98825 1.02652 1.21748 1.00309 0.96213 1.02117 1.46074 1.52400 1.31394 1.05035 1.17669 0.80975 0.84306 0.82146 1.90835 1.37015 1.24815 1.85641 1.19564 1.00341 0.93641 0.95130 1.21542 0.94613 0.91905 1.01227 1.28455 0.85775 0.60650 0.94079 1.93389 1.74876 1.49641 1.35762 1.93467 1.74359 1.48752 1.40200 1.22207 0.94152 0.93565 0.96302 1.21714 0.93233 0.89398 1.00772 1.21670 0.94339 0.92249 0.92416 1.98510 1.64626 1.34269 1.97485 1.25674 1.03953 0.91767 1.00750 1.74546 1.23235 1.16814 1.09895 1.77971 1.12463 1.22479 1.08508 1.77973 1.22927 0.96453 1.24027 1.74548 1.18540 1.27926 1.03118 0.91772 0.93844 0.92926 0.92060 0.88473 0.88142 0.92802 0.93074 0.91973 0.92967 0.76710 0.81999 0.82328 0.82928 0.77019 0.74289 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 C -0.15 -5.31 9.46 71.98 0.68 -4.62 16 2 C -0.11 -3.92 4.52 30.60 0.14 -3.78 16 3 C 0.30 11.36 0.42 2.86 0.00 11.36 16 4 C -0.12 -4.12 4.67 30.60 0.14 -3.98 16 5 C -0.15 -5.17 9.43 71.98 0.68 -4.49 16 6 N -0.70 -22.78 3.35 -429.24 -1.44 -24.22 16 7 C 0.56 14.82 6.97 86.77 0.60 15.42 16 8 O -0.51 -13.81 10.22 -3.90 -0.04 -13.85 16 9 C -0.08 -1.60 5.87 -20.10 -0.12 -1.72 16 10 C -0.07 -1.63 9.24 22.74 0.21 -1.42 16 11 C 0.32 6.63 9.79 22.81 0.22 6.86 16 12 O -0.70 -23.40 17.23 -127.47 -2.20 -25.60 16 13 O -0.74 -30.22 17.23 -127.47 -2.20 -32.42 16 14 C -0.04 -0.41 9.74 22.53 0.22 -0.19 16 15 C -0.03 -0.14 9.80 22.23 0.22 0.08 16 16 C 0.02 0.27 6.36 22.68 0.14 0.41 16 17 Cl 0.02 0.30 26.00 -2.72 -0.07 0.22 16 18 C 0.06 3.06 6.11 138.58 0.85 3.91 16 19 N -0.38 -21.07 10.04 -51.29 -0.52 -21.58 16 20 N -0.22 -13.59 13.47 37.02 0.50 -13.09 16 21 N -0.22 -13.56 13.47 37.02 0.50 -13.06 16 22 N -0.38 -21.00 9.55 -51.29 -0.49 -21.49 16 23 H 0.06 1.99 8.14 -2.38 -0.02 1.97 16 24 H 0.04 1.45 7.60 -2.39 -0.02 1.43 16 25 H 0.05 2.31 5.50 -2.39 -0.01 2.30 16 26 H 0.06 2.30 8.14 -2.39 -0.02 2.28 16 27 H 0.10 3.07 6.16 -2.39 -0.01 3.06 16 28 H 0.10 3.17 6.32 -2.39 -0.02 3.15 16 29 H 0.05 2.01 8.14 -2.39 -0.02 1.99 16 30 H 0.05 1.68 7.29 -2.39 -0.02 1.66 16 31 H 0.06 1.89 8.14 -2.39 -0.02 1.87 16 32 H 0.05 2.25 5.69 -2.39 -0.01 2.24 16 33 H 0.40 13.82 6.49 -92.71 -0.60 13.22 16 34 H 0.16 4.45 6.10 -2.91 -0.02 4.43 16 35 H 0.34 10.05 8.90 -74.06 -0.66 9.40 16 36 H 0.34 12.06 8.90 -74.06 -0.66 11.40 16 37 H 0.21 1.15 7.76 -2.91 -0.02 1.13 16 38 H 0.24 -1.41 8.06 -2.91 -0.02 -1.44 16 Total: -1.00 -83.06 330.31 -4.11 -87.17 By element: Atomic # 1 Polarization: 62.24 SS G_CDS: -2.15 Total: 60.09 kcal Atomic # 6 Polarization: 13.85 SS G_CDS: 3.99 Total: 17.84 kcal Atomic # 7 Polarization: -92.01 SS G_CDS: -1.45 Total: -93.46 kcal Atomic # 8 Polarization: -67.43 SS G_CDS: -4.43 Total: -71.87 kcal Atomic # 17 Polarization: 0.30 SS G_CDS: -0.07 Total: 0.22 kcal Total: -83.06 -4.11 -87.17 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. REAL300019804335.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 220.939 kcal (2) G-P(sol) polarization free energy of solvation -83.057 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 137.882 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.115 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -87.171 kcal (6) G-S(sol) free energy of system = (1) + (5) 133.767 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.93 seconds