Wall clock time and date at job start Mon Jan 13 2020 20:11:12 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 O 1.42901 * 1 3 3 C 1.42894 * 113.99694 * 2 1 4 4 C 1.53007 * 109.46718 * 180.02562 * 3 2 1 5 5 H 1.09004 * 109.47014 * 185.00222 * 4 3 2 6 6 C 1.52995 * 109.47056 * 304.99968 * 4 3 2 7 7 C 1.50699 * 109.47083 * 185.42955 * 6 4 3 8 8 O 1.21919 * 120.00264 * 5.86200 * 7 6 4 9 9 O 1.21923 * 119.99995 * 185.86415 * 7 6 4 10 10 N 1.46492 * 109.47131 * 65.00316 * 4 3 2 11 11 S 1.65600 * 120.00337 * 94.08816 * 10 4 3 12 12 O 1.42097 * 106.40587 * 177.49241 * 11 10 4 13 13 O 1.42103 * 106.40121 * 310.40870 * 11 10 4 14 14 C 1.76193 * 107.21896 * 63.94747 * 11 10 4 15 15 C 1.38214 * 120.00214 * 275.14740 * 14 11 10 16 16 C 1.38255 * 119.99935 * 179.97438 * 15 14 11 17 17 C 1.38216 * 120.00298 * 359.97438 * 16 15 14 18 18 C 1.38253 * 119.99901 * 359.97438 * 17 16 15 19 Xx 1.80999 * 120.00079 * 179.97438 * 18 17 16 20 19 F 9.73075 * 144.60803 * 28.74540 * 3 1 2 21 20 F 1.61009 * 89.99873 * 315.00056 * 19 18 17 22 21 F 1.60996 * 89.99952 * 135.00161 * 19 18 17 23 22 F 1.60998 * 89.99960 * 44.99933 * 19 18 17 24 23 F 1.60998 * 90.00040 * 224.99933 * 19 18 17 25 24 C 1.38212 * 119.99805 * 359.81292 * 18 17 16 26 25 H 1.09003 * 109.47640 * 179.97438 * 1 2 3 27 26 H 1.09010 * 109.47104 * 299.99499 * 1 2 3 28 27 H 1.08999 * 109.47545 * 59.99030 * 1 2 3 29 28 H 1.09000 * 109.47677 * 300.00110 * 3 2 1 30 29 H 1.08996 * 109.47508 * 60.00635 * 3 2 1 31 30 H 1.08996 * 109.47503 * 305.42797 * 6 4 3 32 31 H 1.09001 * 109.47070 * 65.43357 * 6 4 3 33 32 H 0.97009 * 120.00232 * 274.08803 * 10 4 3 34 33 H 1.08000 * 119.99766 * 359.97438 * 15 14 11 35 34 H 1.08006 * 119.99809 * 179.97438 * 16 15 14 36 35 H 1.08003 * 119.99982 * 179.97438 * 17 16 15 37 36 H 1.08006 * 119.99814 * 180.02562 * 25 18 17 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 8 1.4290 0.0000 0.0000 3 6 2.0101 1.3054 0.0000 4 6 3.5354 1.1846 -0.0006 5 1 3.9785 2.1765 0.0890 6 6 3.9789 0.3193 1.1806 7 6 5.4839 0.3093 1.2589 8 8 6.1378 1.0193 0.5140 9 8 6.0475 -0.4088 2.0670 10 7 3.9756 0.5645 -1.2527 11 16 4.4238 1.5132 -2.5339 12 8 4.8484 0.6270 -3.5603 13 8 3.3845 2.4659 -2.7106 14 6 5.8507 2.4198 -2.0375 15 6 5.7087 3.6053 -1.3412 16 6 6.8284 4.3163 -0.9513 17 6 8.0899 3.8415 -1.2573 18 6 8.2320 2.6552 -1.9528 19 9 11.3542 1.4819 -2.7103 20 9 10.3256 3.5098 -2.8216 21 9 9.4422 0.5578 -1.8867 22 9 10.3717 2.3625 -0.8555 23 9 9.3961 1.7050 -3.8529 24 6 7.1127 1.9421 -2.3388 25 1 -0.3634 -1.0277 -0.0005 26 1 -0.3634 0.5138 0.8901 27 1 -0.3634 0.5140 -0.8899 28 1 1.6885 1.8464 -0.8899 29 1 1.6886 1.8463 0.8900 30 1 3.5699 0.7283 2.1044 31 1 3.6156 -0.6989 1.0417 32 1 4.0046 -0.4020 -1.3314 33 1 4.7230 3.9760 -1.1018 34 1 6.7174 5.2429 -0.4076 35 1 8.9645 4.3973 -0.9530 36 1 7.2238 1.0151 -2.8818 RHF calculation, no. of doubly occupied orbitals= 67 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300008216892.mol2 37 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 20:11:12 Heat of formation + Delta-G solvation = 121.074740 kcal Electronic energy + Delta-G solvation = -35716.973483 eV Core-core repulsion = 29723.332683 eV Total energy + Delta-G solvation = -5993.640799 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 366.066 amu Computer time = 39.61 seconds Orbital eigenvalues (eV) -44.41389 -44.27223 -44.21933 -44.12851 -43.58300 -40.95515 -39.89231 -38.73192 -38.45344 -37.15918 -36.37633 -34.45358 -33.15214 -32.49209 -31.29313 -28.46479 -26.62223 -25.04453 -24.06090 -22.59780 -20.78287 -19.97787 -19.22967 -18.77110 -17.76558 -17.59760 -17.19988 -16.93350 -16.45129 -16.33303 -15.82780 -15.66360 -15.52743 -15.40383 -15.31480 -15.29937 -15.04028 -14.79852 -14.76455 -14.30781 -14.28278 -14.19602 -14.07328 -13.99124 -13.93714 -13.84885 -13.69757 -13.64713 -13.57632 -13.45193 -13.33117 -13.27583 -12.97381 -12.49479 -12.43155 -12.33794 -12.25137 -11.97389 -11.84018 -11.43400 -11.20417 -10.80861 -10.58898 -10.43319 -9.97734 -9.89351 -9.22624 -5.29552 -4.83982 -3.24765 -1.05459 -0.75345 -0.62797 1.57980 1.83859 2.49610 2.67239 2.83509 2.99094 3.21319 3.35060 3.41411 3.46926 3.69916 3.81398 4.06668 4.10677 4.22399 4.35308 4.45247 4.50158 4.53954 4.59563 4.65322 4.74324 4.79569 4.96047 4.98030 5.00007 5.11699 5.37222 5.96371 6.38821 8.35582 8.64151 Molecular weight = 366.07amu Principal moments of inertia in cm(-1) A = 0.014360 B = 0.004102 C = 0.003750 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1949.415975 B = 6823.573458 C = 7464.558938 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.024 3.976 2 O -0.409 6.409 3 C 0.042 3.958 4 C 0.178 3.822 5 H 0.115 0.885 6 C -0.169 4.169 7 C 0.470 3.530 8 O -0.692 6.692 9 O -0.766 6.766 10 N -1.084 6.084 11 S 2.719 3.281 12 O -0.983 6.983 13 O -0.937 6.937 14 C -0.608 4.608 15 C 0.006 3.994 16 C -0.043 4.043 17 C -0.061 4.061 18 C 0.313 3.687 19 F -0.215 7.215 20 F -0.150 7.150 21 F -0.165 7.165 22 F -0.158 7.158 23 F -0.169 7.169 24 C -0.018 4.018 25 H 0.089 0.911 26 H 0.053 0.947 27 H 0.050 0.950 28 H 0.076 0.924 29 H 0.084 0.916 30 H 0.086 0.914 31 H 0.068 0.932 32 H 0.421 0.579 33 H 0.218 0.782 34 H 0.247 0.753 35 H 0.204 0.796 36 H 0.164 0.836 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -14.324 14.567 -3.668 20.757 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 -0.073 4.073 2 O -0.328 6.328 3 C -0.036 4.036 4 C 0.071 3.929 5 H 0.133 0.867 6 C -0.210 4.210 7 C 0.309 3.691 8 O -0.608 6.608 9 O -0.687 6.687 10 N -0.844 5.844 11 S 2.804 3.196 12 O -0.973 6.973 13 O -0.927 6.927 14 C -0.691 4.691 15 C -0.012 4.012 16 C -0.061 4.061 17 C -0.078 4.078 18 C 0.307 3.693 19 F -0.215 7.215 20 F -0.149 7.149 21 F -0.163 7.163 22 F -0.157 7.157 23 F -0.168 7.168 24 C -0.036 4.036 25 H 0.107 0.893 26 H 0.072 0.928 27 H 0.068 0.932 28 H 0.094 0.906 29 H 0.102 0.898 30 H 0.105 0.895 31 H 0.087 0.913 32 H 0.257 0.743 33 H 0.235 0.765 34 H 0.263 0.737 35 H 0.220 0.780 36 H 0.181 0.819 Dipole moment (debyes) X Y Z Total from point charges -14.238 14.682 -4.437 20.928 hybrid contribution 2.128 -1.526 0.254 2.631 sum -12.110 13.156 -4.183 18.364 Atomic orbital electron populations 1.22919 0.79943 1.03454 1.00940 1.87900 1.21028 1.28288 1.95618 1.23302 0.92095 0.85354 1.02828 1.20769 0.92306 0.97437 0.82349 0.86708 1.22489 0.99036 1.00992 0.98460 1.19122 0.89340 0.80000 0.80655 1.90483 1.69401 1.50551 1.50373 1.90644 1.75817 1.53121 1.49112 1.55150 1.80481 1.19822 1.28963 1.01452 0.73001 0.73077 0.72112 1.93578 1.83087 1.65043 1.55618 1.93612 1.51644 1.62678 1.84770 1.31627 1.10564 1.12183 1.14736 1.22140 1.04370 0.88745 0.85994 1.22372 0.83506 1.02591 0.97581 1.22610 1.02371 0.90247 0.92587 1.27657 0.41317 0.93010 1.07297 1.99999 1.81423 1.54145 1.85897 1.99915 1.94894 1.25683 1.94416 1.99923 1.68526 1.49614 1.98283 1.99916 1.94312 1.60624 1.60799 1.99921 1.68567 1.77155 1.71143 1.21034 0.85845 1.00589 0.96182 0.89261 0.92838 0.93157 0.90554 0.89803 0.89516 0.91317 0.74334 0.76509 0.73655 0.77968 0.81858 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 829. 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 0.02 0.40 11.01 113.37 1.25 1.65 16 2 O -0.41 -10.27 9.88 -148.98 -1.47 -11.74 16 3 C 0.04 0.93 5.77 71.98 0.42 1.35 16 4 C 0.18 5.06 2.13 44.99 0.10 5.16 16 5 H 0.12 2.72 6.36 -2.39 -0.02 2.70 16 6 C -0.17 -6.56 5.08 29.85 0.15 -6.41 16 7 C 0.47 25.52 7.87 71.24 0.56 26.08 16 8 O -0.69 -35.94 14.67 19.06 0.28 -35.66 16 9 O -0.77 -51.58 18.00 19.05 0.34 -51.24 16 10 N -1.08 -32.49 4.74 -169.40 -0.80 -33.29 16 11 S 2.72 75.37 5.65 -56.49 -0.32 75.05 16 12 O -0.98 -33.76 17.17 -128.00 -2.20 -35.95 16 13 O -0.94 -23.15 16.55 -128.00 -2.12 -25.27 16 14 C -0.61 -16.29 4.36 22.27 0.10 -16.19 16 15 C 0.01 0.09 8.58 22.27 0.19 0.28 16 16 C -0.04 -0.55 10.05 22.27 0.22 -0.33 16 17 C -0.06 -1.32 8.62 22.27 0.19 -1.13 16 18 C 0.31 10.47 4.82 22.27 0.11 10.58 16 19 F -0.21 -10.98 16.66 44.97 0.75 -10.23 16 20 F -0.15 -5.85 15.31 44.97 0.69 -5.17 16 21 F -0.16 -8.46 15.31 44.97 0.69 -7.77 16 22 F -0.16 -7.10 15.31 44.97 0.69 -6.41 16 23 F -0.17 -7.51 15.32 44.97 0.69 -6.82 16 24 C -0.02 -0.59 7.90 22.27 0.18 -0.42 16 25 H 0.09 1.38 8.14 -2.39 -0.02 1.36 16 26 H 0.05 0.75 8.14 -2.38 -0.02 0.73 16 27 H 0.05 0.74 8.14 -2.39 -0.02 0.72 16 28 H 0.08 1.47 7.48 -2.39 -0.02 1.46 16 29 H 0.08 1.42 8.14 -2.39 -0.02 1.40 16 30 H 0.09 3.06 8.14 -2.39 -0.02 3.04 16 31 H 0.07 2.77 7.74 -2.39 -0.02 2.76 16 32 H 0.42 13.10 8.83 -96.74 -0.85 12.24 16 33 H 0.22 1.60 7.49 -2.91 -0.02 1.58 16 34 H 0.25 -0.11 8.06 -2.91 -0.02 -0.13 16 35 H 0.20 3.43 7.40 -2.91 -0.02 3.41 16 36 H 0.16 6.05 6.86 -2.91 -0.02 6.03 16 Total: -1.00 -96.17 341.69 -0.41 -96.59 By element: Atomic # 1 Polarization: 38.38 SS G_CDS: -1.09 Total: 37.29 kcal Atomic # 6 Polarization: 17.17 SS G_CDS: 3.46 Total: 20.63 kcal Atomic # 7 Polarization: -32.49 SS G_CDS: -0.80 Total: -33.29 kcal Atomic # 8 Polarization: -154.70 SS G_CDS: -5.17 Total: -159.87 kcal Atomic # 9 Polarization: -39.90 SS G_CDS: 3.50 Total: -36.40 kcal Atomic # 16 Polarization: 75.37 SS G_CDS: -0.32 Total: 75.05 kcal Total: -96.17 -0.41 -96.59 kcal The number of atoms in the molecule is 36 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. REAL300008216892.mol2 37 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 217.662 kcal (2) G-P(sol) polarization free energy of solvation -96.173 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 121.489 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -0.414 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -96.587 kcal (6) G-S(sol) free energy of system = (1) + (5) 121.075 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 39.61 seconds