Wall clock time and date at job start Mon Jan 13 2020 20:02:37 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 1.21919 * 1 3 3 O 1.21918 * 120.00067 * 2 1 4 4 C 1.50697 * 120.00208 * 179.72533 * 2 1 3 5 5 H 1.08994 * 110.36659 * 169.95628 * 4 2 1 6 6 C 1.54392 * 110.40534 * 292.29486 * 4 2 1 7 7 H 1.08996 * 117.61492 * 281.73105 * 6 4 2 8 8 C 1.52993 * 118.12355 * 77.30823 * 6 4 2 9 9 C 1.54286 * 104.95922 * 142.65099 * 6 4 2 10 10 H 1.09004 * 122.08683 * 138.27745 * 9 6 4 11 11 C 1.54383 * 106.57243 * 359.03935 * 9 6 4 12 12 N 1.48147 * 110.40460 * 47.61170 * 4 2 1 13 13 S 1.65594 * 126.68742 * 20.49179 * 12 4 2 14 14 O 1.42106 * 106.40365 * 215.84970 * 13 12 4 15 15 O 1.42093 * 106.40322 * 348.77157 * 13 12 4 16 16 C 1.76199 * 107.21891 * 102.31240 * 13 12 4 17 17 C 1.38240 * 119.99945 * 277.59950 * 16 13 12 18 18 C 1.38235 * 119.99956 * 179.97438 * 17 16 13 19 19 C 1.38237 * 120.00283 * 359.97438 * 18 17 16 20 Xx 1.80995 * 120.00286 * 179.97438 * 19 18 17 21 20 F 9.79366 * 114.75216 * 256.81940 * 2 1 3 22 21 F 1.61002 * 89.99806 * 134.99673 * 20 19 18 23 22 F 1.60995 * 89.99974 * 314.99825 * 20 19 18 24 23 F 1.60996 * 90.00141 * 224.99538 * 20 19 18 25 24 F 1.61007 * 89.99888 * 44.99849 * 20 19 18 26 25 C 1.38239 * 119.99663 * 359.94827 * 19 18 17 27 26 C 1.38231 * 120.00214 * 359.86386 * 26 19 18 28 27 H 1.09001 * 117.44142 * 199.18994 * 8 6 4 29 28 H 1.09001 * 117.44565 * 343.89306 * 8 6 4 30 29 H 1.08997 * 110.40998 * 95.17549 * 11 9 6 31 30 H 1.08996 * 110.41229 * 217.61283 * 11 9 6 32 31 H 1.07999 * 119.99771 * 359.97438 * 17 16 13 33 32 H 1.07998 * 120.00006 * 179.97438 * 18 17 16 34 33 H 1.07996 * 119.99838 * 180.02562 * 26 19 18 35 34 H 1.07994 * 120.00179 * 179.97438 * 27 26 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0558 0.0000 4 6 1.9727 -1.3050 0.0063 5 1 3.0337 -1.1313 -0.1728 6 6 1.7665 -2.0393 1.3487 7 1 2.3422 -1.6936 2.2072 8 6 0.4425 -2.7722 1.5738 9 6 1.6798 -3.5339 0.9759 10 1 2.1712 -4.3074 1.5661 11 6 1.8128 -3.6131 -0.5602 12 7 1.4203 -2.2253 -1.0149 13 16 0.5127 -1.8078 -2.3355 14 8 -0.4361 -2.8503 -2.5162 15 8 0.1469 -0.4464 -2.1568 16 6 1.5786 -1.8567 -3.7376 17 6 2.3940 -0.7778 -4.0239 18 6 3.2307 -0.8163 -5.1237 19 6 3.2523 -1.9340 -5.9369 20 9 5.3197 -2.0280 -8.6596 21 9 4.7946 -3.4803 -6.9849 22 9 3.9000 -0.4883 -7.7694 23 9 3.1460 -2.5776 -8.2698 24 9 5.5487 -1.3910 -6.4845 25 6 2.4381 -3.0136 -5.6496 26 6 1.6043 -2.9766 -4.5477 27 1 0.1671 -3.0074 2.6019 28 1 -0.3868 -2.5267 0.9104 29 1 2.8477 -3.8057 -0.8427 30 1 1.1584 -4.3882 -0.9590 31 1 2.3774 0.0953 -3.3884 32 1 3.8674 0.0267 -5.3476 33 1 2.4553 -3.8869 -6.2847 34 1 0.9679 -3.8198 -4.3236 RHF calculation, no. of doubly occupied orbitals= 65 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). S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300008189449.mol2 35 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 20:02:37 Heat of formation + Delta-G solvation = 231.756872 kcal Electronic energy + Delta-G solvation = -33638.737142 eV Core-core repulsion = 27867.663411 eV Total energy + Delta-G solvation = -5771.073732 eV No. of doubly occupied orbitals = 65 Molecular weight (most abundant/longest-lived isotopes) = 360.051 amu Computer time = 34.03 seconds Orbital eigenvalues (eV) -44.44140 -44.29211 -44.24564 -44.14725 -43.62555 -41.25282 -40.74879 -38.75264 -38.09942 -36.93455 -34.59208 -33.69245 -33.21601 -32.90862 -29.70165 -26.53798 -24.80169 -24.53695 -22.28989 -21.45415 -20.83985 -20.10066 -18.95489 -18.17855 -17.57848 -17.06905 -16.59358 -16.45001 -16.31989 -15.76024 -15.61401 -15.48881 -15.45208 -15.32734 -15.16959 -14.80810 -14.51529 -14.46221 -14.28415 -14.25362 -14.22512 -14.20521 -14.07607 -13.96358 -13.94684 -13.74967 -13.66800 -13.33138 -13.25857 -13.11942 -12.90740 -12.49010 -12.42475 -12.34802 -12.16438 -12.00828 -11.49447 -11.44978 -11.08373 -11.03189 -10.69358 -10.30292 -10.07294 -9.82069 -9.16513 -5.31644 -4.85099 -3.50916 -1.47167 -0.87982 -0.75587 1.27474 1.87065 2.41830 2.64806 2.68853 2.69344 2.81398 3.17548 3.27800 3.40044 3.68603 3.71372 3.83339 3.94877 4.00552 4.12596 4.17557 4.29124 4.33608 4.41507 4.61056 4.64725 4.71442 4.78900 4.92222 4.96907 5.06977 5.12439 5.41941 5.49423 8.35409 8.59598 Molecular weight = 360.05amu Principal moments of inertia in cm(-1) A = 0.017876 B = 0.003457 C = 0.003353 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1565.996938 B = 8097.185829 C = 8349.711994 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.692 6.692 2 C 0.474 3.526 3 O -0.746 6.746 4 C 0.119 3.881 5 H 0.093 0.907 6 C -0.174 4.174 7 H 0.124 0.876 8 C -0.161 4.161 9 C -0.141 4.141 10 H 0.168 0.832 11 C 0.135 3.865 12 N -1.003 6.003 13 S 2.705 3.295 14 O -0.957 6.957 15 O -0.942 6.942 16 C -0.672 4.672 17 C 0.047 3.953 18 C -0.122 4.122 19 C 0.387 3.613 20 F -0.205 7.205 21 F -0.151 7.151 22 F -0.167 7.167 23 F -0.157 7.157 24 F -0.161 7.161 25 C -0.112 4.112 26 C 0.060 3.940 27 H 0.118 0.882 28 H 0.061 0.939 29 H 0.119 0.881 30 H 0.117 0.883 31 H 0.184 0.816 32 H 0.199 0.801 33 H 0.218 0.782 34 H 0.232 0.768 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.805 -15.737 -4.038 16.687 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 -0.606 6.606 2 C 0.311 3.689 3 O -0.666 6.666 4 C 0.011 3.989 5 H 0.111 0.889 6 C -0.194 4.194 7 H 0.142 0.858 8 C -0.198 4.198 9 C -0.160 4.160 10 H 0.186 0.814 11 C 0.013 3.987 12 N -0.845 5.845 13 S 2.793 3.207 14 O -0.947 6.947 15 O -0.932 6.932 16 C -0.755 4.755 17 C 0.028 3.972 18 C -0.140 4.140 19 C 0.382 3.618 20 F -0.205 7.205 21 F -0.149 7.149 22 F -0.165 7.165 23 F -0.156 7.156 24 F -0.159 7.159 25 C -0.129 4.129 26 C 0.042 3.958 27 H 0.137 0.863 28 H 0.080 0.920 29 H 0.137 0.863 30 H 0.135 0.865 31 H 0.201 0.799 32 H 0.216 0.784 33 H 0.234 0.766 34 H 0.249 0.751 Dipole moment (debyes) X Y Z Total from point charges 2.664 -15.135 -4.168 15.923 hybrid contribution 1.567 0.724 -1.426 2.239 sum 4.231 -14.411 -5.595 16.027 Atomic orbital electron populations 1.90614 1.19139 1.90787 1.60105 1.18890 0.86539 0.87523 0.75965 1.90594 1.74522 1.36820 1.64645 1.22388 0.98005 0.91205 0.87343 0.88923 1.23238 1.03356 0.95406 0.97353 0.85823 1.23468 0.91306 1.02942 1.02039 1.24403 1.01334 0.94244 0.96023 0.81438 1.22731 1.03062 0.80535 0.92354 1.59361 1.72284 1.16101 1.36774 1.01774 0.73083 0.73498 0.72339 1.93534 1.55978 1.58721 1.86470 1.93829 1.80059 1.35361 1.83976 1.32041 1.18205 1.02182 1.23061 1.21269 0.87036 0.98146 0.90702 1.21967 1.01652 0.99300 0.91054 1.27947 0.77515 0.97923 0.58437 2.00000 1.91364 1.33032 1.96059 1.99918 1.93377 1.23161 1.98468 1.99921 1.99753 1.23277 1.93588 1.99918 1.67070 1.53454 1.95153 1.99921 1.87071 1.51675 1.77262 1.22294 0.92386 0.99826 0.98433 1.21739 0.91425 0.97281 0.85331 0.86333 0.92046 0.86306 0.86481 0.79864 0.78448 0.76581 0.75144 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 786. 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 -0.69 -45.62 15.13 26.54 0.40 -45.21 16 2 C 0.47 28.02 5.35 71.23 0.38 28.40 16 3 O -0.75 -50.50 18.00 19.06 0.34 -50.16 16 4 C 0.12 4.83 3.63 44.40 0.16 4.99 16 5 H 0.09 3.42 8.14 -2.39 -0.02 3.40 16 6 C -0.17 -5.79 6.37 -9.89 -0.06 -5.85 16 7 H 0.12 3.82 8.14 -2.39 -0.02 3.80 16 8 C -0.16 -5.05 10.07 32.04 0.32 -4.72 16 9 C -0.14 -3.05 7.25 -8.44 -0.06 -3.11 16 10 H 0.17 2.13 8.14 -2.38 -0.02 2.11 16 11 C 0.14 2.61 7.40 85.92 0.64 3.25 16 12 N -1.00 -31.80 3.34 -477.07 -1.59 -33.39 16 13 S 2.70 89.83 5.80 -56.49 -0.33 89.51 16 14 O -0.96 -30.61 16.93 -128.00 -2.17 -32.77 16 15 O -0.94 -45.34 12.65 -118.38 -1.50 -46.84 16 16 C -0.67 -14.05 5.97 22.27 0.13 -13.92 16 17 C 0.05 0.99 9.52 22.27 0.21 1.21 16 18 C -0.12 -2.29 8.62 22.27 0.19 -2.10 16 19 C 0.39 7.69 4.82 22.27 0.11 7.80 16 20 F -0.20 -8.05 16.66 44.97 0.75 -7.30 16 21 F -0.15 -4.36 15.31 44.97 0.69 -3.67 16 22 F -0.17 -5.45 15.31 44.97 0.69 -4.76 16 23 F -0.16 -4.70 15.31 44.97 0.69 -4.01 16 24 F -0.16 -5.13 15.32 44.97 0.69 -4.44 16 25 C -0.11 -1.41 8.62 22.27 0.19 -1.21 16 26 C 0.06 0.73 9.53 22.27 0.21 0.94 16 27 H 0.12 3.06 8.14 -2.39 -0.02 3.04 16 28 H 0.06 2.43 8.04 -2.39 -0.02 2.42 16 29 H 0.12 1.37 8.14 -2.39 -0.02 1.36 16 30 H 0.12 1.67 8.10 -2.39 -0.02 1.65 16 31 H 0.18 4.47 7.80 -2.91 -0.02 4.45 16 32 H 0.20 3.35 7.40 -2.91 -0.02 3.33 16 33 H 0.22 1.58 7.40 -2.91 -0.02 1.56 16 34 H 0.23 1.14 7.47 -2.91 -0.02 1.12 16 Total: -1.00 -100.03 323.81 0.87 -99.17 By element: Atomic # 1 Polarization: 28.45 SS G_CDS: -0.22 Total: 28.22 kcal Atomic # 6 Polarization: 13.24 SS G_CDS: 2.42 Total: 15.66 kcal Atomic # 7 Polarization: -31.80 SS G_CDS: -1.59 Total: -33.39 kcal Atomic # 8 Polarization: -172.07 SS G_CDS: -2.92 Total: -174.99 kcal Atomic # 9 Polarization: -27.69 SS G_CDS: 3.50 Total: -24.18 kcal Atomic # 16 Polarization: 89.83 SS G_CDS: -0.33 Total: 89.51 kcal Total: -100.03 0.87 -99.17 kcal The number of atoms in the molecule is 34 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. REAL300008189449.mol2 35 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 330.922 kcal (2) G-P(sol) polarization free energy of solvation -100.032 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 230.890 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.867 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -99.165 kcal (6) G-S(sol) free energy of system = (1) + (5) 231.757 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 34.03 seconds