Wall clock time and date at job start Mon Jan 13 2020 15:18:29 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 1.21537 * 1 3 3 N 1.34777 * 120.00049 * 2 1 4 4 C 1.39651 * 119.99872 * 355.36727 * 3 2 1 5 5 C 1.38698 * 120.12705 * 34.99500 * 4 3 2 6 6 C 1.38294 * 120.02505 * 179.72287 * 5 4 3 7 7 Cl 1.73598 * 119.85572 * 180.27500 * 6 5 4 8 8 C 1.38478 * 120.28558 * 0.55071 * 6 5 4 9 9 C 1.38043 * 120.25625 * 359.72502 * 8 6 5 10 10 C 1.39202 * 119.96767 * 359.97438 * 9 8 6 11 11 C 1.48388 * 120.14048 * 179.97438 * 10 9 8 12 12 N 1.32890 * 126.66442 * 179.71512 * 11 10 9 13 13 N 1.28931 * 107.54862 * 179.83044 * 12 11 10 14 14 N 1.28730 * 109.11516 * 0.43359 * 13 12 11 15 15 N 1.28937 * 109.11916 * 359.72345 * 14 13 12 16 16 C 1.48050 * 119.99865 * 180.02562 * 2 1 3 17 17 C 1.39560 * 120.02335 * 359.97438 * 16 2 1 18 18 C 1.37861 * 119.97373 * 179.72721 * 17 16 2 19 19 C 1.39350 * 120.02322 * 0.24779 * 18 17 16 20 Xx 1.57000 * 119.97320 * 180.02562 * 19 18 17 21 20 O 1.41999 * 120.00319 * 0.02562 * 20 19 18 22 21 O 1.42000 * 119.99957 * 180.02562 * 20 19 18 23 22 C 1.39342 * 120.05090 * 0.02791 * 19 18 17 24 23 C 1.37871 * 120.02497 * 359.97438 * 23 19 18 25 24 H 0.96997 * 119.99660 * 175.36970 * 3 2 1 26 25 H 1.08005 * 119.98866 * 359.97438 * 5 4 3 27 26 H 1.08006 * 119.87131 * 179.74797 * 8 6 5 28 27 H 1.08004 * 120.01469 * 180.02562 * 9 8 6 29 28 H 1.07996 * 120.01243 * 359.97438 * 17 16 2 30 29 H 1.07999 * 119.98708 * 180.27728 * 18 17 16 31 30 H 0.96696 * 114.00472 * 179.97438 * 21 20 19 32 31 H 0.96696 * 114.00039 * 180.02562 * 22 20 19 33 32 H 1.08004 * 119.99169 * 179.97438 * 23 19 18 34 33 H 1.07997 * 120.01262 * 180.02562 * 24 23 19 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 1.2154 0.0000 0.0000 3 7 1.8893 1.1672 0.0000 4 6 1.1944 2.3746 -0.0977 5 6 -0.0498 2.5121 0.4997 6 6 -0.7335 3.7106 0.4065 7 17 -2.2872 3.8802 1.1619 8 6 -0.1866 4.7742 -0.2916 9 6 1.0484 4.6484 -0.8955 10 6 1.7486 3.4488 -0.8031 11 6 3.0761 3.3092 -1.4513 12 7 3.8547 2.2323 -1.4413 13 7 4.9158 2.5135 -2.1177 14 7 4.8359 3.7261 -2.5425 15 7 3.7198 4.2385 -2.1497 16 6 1.9556 -1.2822 -0.0006 17 6 1.2583 -2.4911 -0.0006 18 6 1.9486 -3.6844 -0.0068 19 6 3.3421 -3.6838 -0.0079 20 8 3.4170 -6.2732 -0.0220 21 8 5.5470 -5.0435 -0.0161 22 6 4.0393 -2.4774 -0.0021 23 6 3.3510 -1.2828 0.0042 24 1 2.8569 1.1685 0.0678 25 1 -0.4830 1.6842 1.0413 26 1 -0.7282 5.7058 -0.3636 27 1 1.4715 5.4805 -1.4387 28 1 0.1783 -2.4917 0.0003 29 1 1.4091 -4.6200 -0.0113 30 1 3.9853 -7.0555 -0.0268 31 1 5.9403 -5.9269 -0.0214 32 1 5.1194 -2.4780 -0.0025 33 1 3.8917 -0.3479 0.0083 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 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 REAL300019922054.mol2 34 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 15:18:29 Heat of formation + Delta-G solvation = 153.076078 kcal Electronic energy + Delta-G solvation = -26363.340965 eV Core-core repulsion = 22072.214421 eV Total energy + Delta-G solvation = -4291.126544 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 331.061 amu Computer time = 1.64 seconds Orbital eigenvalues (eV) -43.44067 -42.13157 -40.65367 -39.38200 -37.54039 -36.02483 -33.38542 -33.27726 -33.09056 -32.93608 -32.75589 -32.60550 -30.84837 -29.94047 -25.62872 -24.73953 -24.39602 -23.73418 -22.58971 -21.86823 -21.63118 -19.65827 -18.66461 -17.68579 -17.03433 -16.77906 -16.53147 -16.36638 -16.32036 -16.03067 -15.87456 -15.57384 -15.35471 -15.05628 -15.03049 -14.70053 -14.60189 -14.40521 -14.28940 -13.20269 -13.13867 -12.87809 -12.73746 -12.49962 -11.99444 -11.48036 -11.39167 -11.38496 -11.28658 -11.27555 -10.96001 -10.85869 -10.83749 -10.80442 -10.73228 -10.23219 -9.60492 -8.98367 -6.60959 -3.07589 -1.16876 -0.48629 -0.16889 0.18406 1.06090 1.19403 1.71936 1.97788 2.06187 2.15390 2.71901 2.82748 3.02591 3.06193 3.28875 3.33956 3.37425 3.74232 4.04770 4.08811 4.14640 4.25089 4.26720 4.39335 4.46152 4.68299 4.70590 4.78361 4.85239 4.94234 5.15379 5.19750 5.44967 5.52611 5.67040 5.74835 6.09189 6.25312 6.39185 6.57609 6.75789 8.87713 Molecular weight = 331.06amu Principal moments of inertia in cm(-1) A = 0.011312 B = 0.003909 C = 0.002948 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2474.549306 B = 7162.132886 C = 9494.532213 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.527 6.527 2 C 0.565 3.435 3 N -0.646 5.646 4 C 0.161 3.839 5 C -0.112 4.112 6 C -0.020 4.020 7 Cl -0.053 7.053 8 C -0.107 4.107 9 C -0.072 4.072 10 C -0.013 4.013 11 C 0.091 3.909 12 N -0.381 5.381 13 N -0.198 5.198 14 N -0.211 5.211 15 N -0.384 5.384 16 C -0.119 4.119 17 C 0.013 3.987 18 C -0.095 4.095 19 C 0.351 3.649 20 O -0.724 6.724 21 O -0.734 6.734 22 C -0.104 4.104 23 C -0.019 4.019 24 H 0.426 0.574 25 H 0.158 0.842 26 H 0.167 0.833 27 H 0.141 0.859 28 H 0.212 0.788 29 H 0.200 0.800 30 H 0.337 0.663 31 H 0.336 0.664 32 H 0.184 0.816 33 H 0.178 0.822 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -13.009 -3.143 8.519 15.865 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 -0.405 6.405 2 C 0.353 3.647 3 N -0.293 5.293 4 C 0.063 3.937 5 C -0.133 4.133 6 C -0.049 4.049 7 Cl -0.024 7.024 8 C -0.126 4.126 9 C -0.093 4.093 10 C -0.019 4.019 11 C -0.188 4.188 12 N -0.247 5.247 13 N -0.190 5.190 14 N -0.202 5.202 15 N -0.248 5.248 16 C -0.122 4.122 17 C -0.005 4.005 18 C -0.113 4.113 19 C 0.343 3.657 20 O -0.555 6.555 21 O -0.565 6.565 22 C -0.122 4.122 23 C -0.037 4.037 24 H 0.269 0.731 25 H 0.175 0.825 26 H 0.185 0.815 27 H 0.159 0.841 28 H 0.229 0.771 29 H 0.217 0.783 30 H 0.173 0.827 31 H 0.171 0.829 32 H 0.201 0.799 33 H 0.195 0.805 Dipole moment (debyes) X Y Z Total from point charges -13.640 -1.958 8.066 15.967 hybrid contribution 1.625 -1.926 0.041 2.521 sum -12.015 -3.884 8.107 15.005 Atomic orbital electron populations 1.90786 1.13194 1.87241 1.49276 1.18154 0.87002 0.83313 0.76220 1.43565 1.12520 1.03421 1.69814 1.17408 0.93315 0.85505 0.97426 1.21004 0.93586 0.97890 1.00827 1.20784 0.89038 0.95078 0.99960 1.98359 1.25923 1.97765 1.80355 1.21163 0.94848 0.99373 0.97227 1.21058 0.93847 0.96043 0.98378 1.17666 0.90674 0.95624 0.97926 1.24198 0.98702 0.90426 1.05426 1.74277 1.01861 1.26852 1.21687 1.77875 1.17557 1.10446 1.13085 1.77969 1.14143 1.04661 1.23447 1.74852 1.03339 1.30166 1.16410 1.20297 0.93691 0.94288 1.03880 1.21575 1.02329 0.84242 0.92337 1.21850 0.87449 1.01933 1.00023 1.28923 0.80005 0.49932 1.06793 1.93435 1.32532 1.29574 1.99983 1.93468 1.37874 1.25166 1.99983 1.21613 1.05726 0.84444 1.00391 1.21567 0.92468 0.95277 0.94374 0.73061 0.82490 0.81525 0.84106 0.77123 0.78294 0.82724 0.82915 0.79889 0.80517 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 16. 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 -0.53 -14.41 13.76 -3.83 -0.05 -14.46 16 2 C 0.56 14.10 7.62 86.85 0.66 14.76 16 3 N -0.65 -19.11 4.68 -305.40 -1.43 -20.54 16 4 C 0.16 5.26 6.30 38.42 0.24 5.50 16 5 C -0.11 -3.17 8.47 22.39 0.19 -2.98 16 6 C -0.02 -0.52 6.32 22.34 0.14 -0.38 16 7 Cl -0.05 -1.13 28.94 -2.72 -0.08 -1.21 16 8 C -0.11 -2.67 9.81 22.28 0.22 -2.46 16 9 C -0.07 -2.30 9.69 22.46 0.22 -2.09 16 10 C -0.01 -0.50 5.89 -19.93 -0.12 -0.62 16 11 C 0.09 4.33 7.87 137.38 1.08 5.41 16 12 N -0.38 -18.14 9.75 -52.26 -0.51 -18.65 16 13 N -0.20 -10.63 13.45 37.02 0.50 -10.14 16 14 N -0.21 -11.84 13.45 37.02 0.50 -11.34 16 15 N -0.38 -20.30 12.15 -52.26 -0.64 -20.93 16 16 C -0.12 -2.17 5.88 -20.04 -0.12 -2.29 16 17 C 0.01 0.17 9.58 22.50 0.22 0.38 16 18 C -0.10 -1.40 9.74 22.45 0.22 -1.18 16 19 C 0.35 7.70 9.79 22.80 0.22 7.92 16 20 O -0.72 -25.32 17.23 -127.47 -2.20 -27.52 16 21 O -0.73 -27.55 17.23 -127.47 -2.20 -29.75 16 22 C -0.10 -2.04 9.73 22.45 0.22 -1.82 16 23 C -0.02 -0.35 9.53 22.50 0.21 -0.13 16 24 H 0.43 12.94 4.53 -92.71 -0.42 12.51 16 25 H 0.16 4.23 6.21 -2.91 -0.02 4.21 16 26 H 0.17 3.06 8.06 -2.91 -0.02 3.04 16 27 H 0.14 4.55 7.88 -2.91 -0.02 4.52 16 28 H 0.21 1.69 7.64 -2.91 -0.02 1.67 16 29 H 0.20 2.44 7.75 -2.91 -0.02 2.42 16 30 H 0.34 10.27 8.90 -74.06 -0.66 9.61 16 31 H 0.34 10.88 8.90 -74.06 -0.66 10.22 16 32 H 0.18 3.74 7.75 -2.91 -0.02 3.72 16 33 H 0.18 3.53 6.40 -2.91 -0.02 3.51 16 Total: -1.00 -74.69 320.91 -4.38 -79.07 By element: Atomic # 1 Polarization: 57.32 SS G_CDS: -1.89 Total: 55.43 kcal Atomic # 6 Polarization: 16.43 SS G_CDS: 3.61 Total: 20.04 kcal Atomic # 7 Polarization: -80.02 SS G_CDS: -1.58 Total: -81.60 kcal Atomic # 8 Polarization: -67.29 SS G_CDS: -4.44 Total: -71.73 kcal Atomic # 17 Polarization: -1.13 SS G_CDS: -0.08 Total: -1.21 kcal Total: -74.69 -4.38 -79.07 kcal The number of atoms in the molecule is 33 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. REAL300019922054.mol2 34 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 232.151 kcal (2) G-P(sol) polarization free energy of solvation -74.691 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 157.459 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.383 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -79.075 kcal (6) G-S(sol) free energy of system = (1) + (5) 153.076 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.65 seconds