Wall clock time and date at job start Mon Jan 13 2020 21:31:21 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 N 1.46506 * 1 3 3 C 1.46496 * 119.99759 * 2 1 4 4 C 1.50695 * 109.47390 * 89.99689 * 3 2 1 5 5 C 1.38213 * 120.00149 * 270.26933 * 4 3 2 6 6 C 1.38257 * 119.99889 * 179.97438 * 5 4 3 7 7 C 1.38207 * 120.00295 * 359.97438 * 6 5 4 8 8 C 1.38256 * 120.00214 * 359.96893 * 7 6 5 9 Xx 1.80998 * 120.00478 * 179.97438 * 8 7 6 10 9 F 7.25612 * 136.05760 * 81.64243 * 2 1 3 11 10 F 1.61000 * 90.00072 * 315.00820 * 9 8 7 12 11 F 1.60997 * 90.00092 * 135.00527 * 9 8 7 13 12 F 1.61001 * 89.99597 * 45.00523 * 9 8 7 14 13 F 1.61001 * 90.00403 * 225.00523 * 9 8 7 15 14 C 1.38214 * 119.99664 * 359.82467 * 8 7 6 16 15 C 1.34771 * 120.00084 * 179.97438 * 2 1 3 17 16 O 1.21283 * 120.00062 * 180.02562 * 16 2 1 18 17 C 1.50700 * 120.00216 * 0.02562 * 16 2 1 19 18 H 1.08996 * 112.85047 * 50.33177 * 18 16 2 20 19 C 1.53782 * 113.61427 * 279.14093 * 18 16 2 21 20 C 1.53785 * 87.07929 * 220.01554 * 20 18 16 22 21 C 1.53779 * 113.61458 * 181.53170 * 18 16 2 23 22 H 1.08998 * 113.58148 * 25.43426 * 22 18 16 24 23 C 1.50704 * 113.77615 * 254.49408 * 22 18 16 25 24 O 1.21921 * 119.99907 * 242.98833 * 24 22 18 26 25 O 1.21920 * 119.99933 * 62.99650 * 24 22 18 27 26 H 1.09001 * 109.47060 * 90.00688 * 1 2 3 28 27 H 1.09004 * 109.47073 * 210.00177 * 1 2 3 29 28 H 1.09000 * 109.47212 * 330.00260 * 1 2 3 30 29 H 1.09001 * 109.47057 * 210.00204 * 3 2 1 31 30 H 1.08999 * 109.47333 * 329.99764 * 3 2 1 32 31 H 1.08000 * 119.99799 * 359.97438 * 5 4 3 33 32 H 1.08005 * 120.00005 * 179.97438 * 6 5 4 34 33 H 1.08005 * 120.00576 * 179.97438 * 7 6 5 35 34 H 1.08005 * 120.00179 * 179.97438 * 15 8 7 36 35 H 1.08999 * 113.61547 * 334.56101 * 20 18 16 37 36 H 1.08994 * 113.61710 * 105.47259 * 20 18 16 38 37 H 1.09002 * 113.61691 * 139.97587 * 21 20 18 39 38 H 1.08998 * 113.61530 * 270.88479 * 21 20 18 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 7 1.4651 0.0000 0.0000 3 6 2.1975 1.2687 0.0000 4 6 2.4486 1.7038 1.4207 5 6 1.5245 2.4972 2.0741 6 6 1.7547 2.8960 3.3778 7 6 2.9085 2.5008 4.0278 8 6 3.8324 1.7062 3.3747 9 9 6.6897 0.7319 4.9818 10 9 5.5469 2.6886 4.7760 11 9 5.1409 -0.3101 3.6756 12 9 4.4817 0.8253 5.5358 13 9 6.2061 1.5532 2.9157 14 6 3.6003 1.3041 2.0729 15 6 2.1389 -1.1671 0.0005 16 8 3.3518 -1.1671 0.0010 17 6 1.3855 -2.4723 0.0005 18 1 0.6189 -2.5185 -0.7729 19 6 0.8831 -2.8936 1.3916 20 6 1.2792 -4.3305 1.0128 21 6 2.2974 -3.7100 0.0388 22 1 3.2719 -3.5198 0.4884 23 6 2.3921 -4.4358 -1.2785 24 8 1.9924 -5.5838 -1.3721 25 8 2.8687 -3.8750 -2.2506 26 1 -0.3633 -0.0001 -1.0277 27 1 -0.3633 -0.8900 0.5139 28 1 -0.3634 0.8900 0.5138 29 1 3.1499 1.1384 -0.5139 30 1 1.6084 2.0284 -0.5139 31 1 0.6226 2.8057 1.5663 32 1 1.0328 3.5163 3.8882 33 1 3.0886 2.8126 5.0461 34 1 4.3222 0.6837 1.5625 35 1 1.4706 -2.4805 2.2115 36 1 -0.1897 -2.7581 1.5279 37 1 1.7385 -4.8866 1.8301 38 1 0.4840 -4.8860 0.5158 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). 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300009700707.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 21:31:21 Heat of formation + Delta-G solvation = 220.401607 kcal Electronic energy + Delta-G solvation = -33157.923566 eV Core-core repulsion = 27588.575900 eV Total energy + Delta-G solvation = -5569.347666 eV No. of doubly occupied orbitals = 65 Molecular weight (most abundant/longest-lived isotopes) = 340.111 amu Computer time = 28.54 seconds Orbital eigenvalues (eV) -44.40981 -44.27074 -44.19111 -44.09122 -43.59287 -41.86315 -41.00889 -39.69017 -37.80564 -36.76516 -34.90091 -33.47290 -32.37649 -29.08619 -27.91627 -27.40406 -26.16696 -23.87980 -22.93262 -21.72026 -20.41138 -19.80626 -18.28010 -18.17692 -17.40233 -17.05605 -16.80172 -16.64375 -15.84566 -15.78666 -15.59985 -15.24771 -15.16245 -15.01636 -14.98722 -14.80619 -14.73902 -14.37301 -14.18528 -14.15913 -14.10932 -13.92545 -13.89682 -13.77733 -13.72088 -13.67278 -13.62459 -13.28722 -13.21547 -12.90286 -12.73837 -12.65184 -12.42614 -12.28100 -11.94353 -11.91228 -11.49523 -11.44202 -10.90897 -10.71206 -10.44667 -10.38428 -10.30227 -9.78638 -9.45972 -5.28339 -4.83900 -3.04390 -0.64534 -0.45637 1.54569 1.78095 2.24683 2.71582 2.96243 3.00661 3.40206 3.51654 3.54294 3.57586 3.72338 3.77528 3.86661 3.91767 4.10851 4.32598 4.39761 4.45328 4.53875 4.60047 4.65676 4.70307 4.73952 4.77039 4.81379 4.88266 4.98243 5.01355 5.12284 5.20211 5.21866 5.45117 5.57864 6.25816 7.16186 7.96538 8.33174 Molecular weight = 340.11amu Principal moments of inertia in cm(-1) A = 0.013059 B = 0.004084 C = 0.003563 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2143.664001 B = 6854.049766 C = 7856.135875 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.062 3.938 2 N -0.608 5.608 3 C 0.146 3.854 4 C -0.048 4.048 5 C -0.056 4.056 6 C -0.028 4.028 7 C -0.110 4.110 8 C 0.320 3.680 9 F -0.219 7.219 10 F -0.150 7.150 11 F -0.173 7.173 12 F -0.157 7.157 13 F -0.174 7.174 14 C -0.123 4.123 15 C 0.522 3.478 16 O -0.575 6.575 17 C -0.106 4.106 18 H 0.109 0.891 19 C -0.085 4.085 20 C -0.116 4.116 21 C -0.171 4.171 22 H 0.071 0.929 23 C 0.478 3.522 24 O -0.733 6.733 25 O -0.741 6.741 26 H 0.064 0.936 27 H 0.076 0.924 28 H 0.129 0.871 29 H 0.068 0.932 30 H 0.169 0.831 31 H 0.228 0.772 32 H 0.241 0.759 33 H 0.193 0.807 34 H 0.141 0.859 35 H 0.086 0.914 36 H 0.125 0.875 37 H 0.069 0.931 38 H 0.078 0.922 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -17.858 28.973 13.107 36.470 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 -0.079 4.079 2 N -0.340 5.340 3 C 0.024 3.976 4 C -0.050 4.050 5 C -0.073 4.073 6 C -0.044 4.044 7 C -0.127 4.127 8 C 0.316 3.684 9 F -0.219 7.219 10 F -0.149 7.149 11 F -0.172 7.172 12 F -0.156 7.156 13 F -0.173 7.173 14 C -0.142 4.142 15 C 0.311 3.689 16 O -0.454 6.454 17 C -0.127 4.127 18 H 0.127 0.873 19 C -0.122 4.122 20 C -0.154 4.154 21 C -0.192 4.192 22 H 0.090 0.910 23 C 0.318 3.682 24 O -0.651 6.651 25 O -0.660 6.660 26 H 0.083 0.917 27 H 0.095 0.905 28 H 0.147 0.853 29 H 0.086 0.914 30 H 0.186 0.814 31 H 0.244 0.756 32 H 0.257 0.743 33 H 0.210 0.790 34 H 0.159 0.841 35 H 0.105 0.895 36 H 0.143 0.857 37 H 0.087 0.913 38 H 0.096 0.904 Dipole moment (debyes) X Y Z Total from point charges -17.253 28.782 12.699 35.879 hybrid contribution 2.784 -1.483 0.303 3.169 sum -14.469 27.298 13.002 33.520 Atomic orbital electron populations 1.22339 0.75641 1.06179 1.03717 1.47928 1.09031 1.03687 1.73400 1.20767 1.00027 0.86622 0.90202 1.20768 0.88879 0.97624 0.97737 1.22426 0.99285 0.91341 0.94216 1.22306 0.90769 0.97573 0.93751 1.22546 0.89047 0.95432 1.05693 1.27978 0.53830 1.02522 0.84081 2.00000 1.84520 1.46327 1.91028 1.99918 1.96997 1.23049 1.94953 1.99924 1.72313 1.45065 1.99862 1.99921 1.58794 1.72554 1.84294 1.99919 1.91158 1.59434 1.66784 1.21963 1.00089 1.01647 0.90467 1.20773 0.87366 0.86486 0.74313 1.90682 1.16504 1.87792 1.50388 1.22499 0.98352 0.90192 1.01682 0.87312 1.22734 1.03414 0.93666 0.92425 1.22674 0.97972 0.97444 0.97296 1.23326 0.98973 0.98169 0.98761 0.91041 1.19082 0.76531 0.84807 0.87813 1.90537 1.60778 1.24546 1.89272 1.90560 1.57324 1.74059 1.44051 0.91689 0.90511 0.85291 0.91351 0.81403 0.75578 0.74323 0.78979 0.84107 0.89548 0.85671 0.91254 0.90374 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 553. 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 0.06 0.49 10.13 127.77 1.29 1.78 16 2 N -0.61 -11.61 2.86 -851.13 -2.43 -14.05 16 3 C 0.15 1.80 5.53 85.63 0.47 2.28 16 4 C -0.05 -0.46 5.46 -19.87 -0.11 -0.56 16 5 C -0.06 0.21 9.70 22.27 0.22 0.42 16 6 C -0.03 0.12 10.05 22.27 0.22 0.35 16 7 C -0.11 -0.84 8.62 22.27 0.19 -0.65 16 8 C 0.32 6.75 4.82 22.27 0.11 6.85 16 9 F -0.22 -10.28 16.66 44.97 0.75 -9.53 16 10 F -0.15 -4.95 15.31 44.97 0.69 -4.26 16 11 F -0.17 -7.59 15.31 44.97 0.69 -6.90 16 12 F -0.16 -5.41 15.32 44.97 0.69 -4.72 16 13 F -0.17 -7.09 15.31 44.97 0.69 -6.40 16 14 C -0.12 -2.60 8.28 22.27 0.18 -2.42 16 15 C 0.52 18.57 7.20 87.66 0.63 19.20 16 16 O -0.58 -27.03 15.02 -3.04 -0.05 -27.07 16 17 C -0.11 -4.07 2.35 -11.01 -0.03 -4.09 16 18 H 0.11 4.11 7.87 -2.39 -0.02 4.09 16 19 C -0.09 -2.43 6.84 31.12 0.21 -2.21 16 20 C -0.12 -4.77 7.31 31.18 0.23 -4.54 16 21 C -0.17 -9.14 3.55 -10.95 -0.04 -9.18 16 22 H 0.07 4.09 7.45 -2.39 -0.02 4.08 16 23 C 0.48 33.54 7.51 71.24 0.53 34.08 16 24 O -0.73 -54.94 17.12 19.05 0.33 -54.62 16 25 O -0.74 -57.55 18.00 19.06 0.34 -57.21 16 26 H 0.06 0.54 8.14 -2.39 -0.02 0.52 16 27 H 0.08 0.71 5.66 -2.38 -0.01 0.70 16 28 H 0.13 -0.53 8.06 -2.39 -0.02 -0.55 16 29 H 0.07 1.44 7.37 -2.39 -0.02 1.43 16 30 H 0.17 0.03 8.02 -2.39 -0.02 0.01 16 31 H 0.23 -3.39 8.05 -2.91 -0.02 -3.41 16 32 H 0.24 -3.73 8.06 -2.91 -0.02 -3.75 16 33 H 0.19 1.11 7.40 -2.91 -0.02 1.09 16 34 H 0.14 4.49 6.93 -2.91 -0.02 4.47 16 35 H 0.09 2.34 8.09 -2.39 -0.02 2.32 16 36 H 0.13 2.25 7.60 -2.39 -0.02 2.23 16 37 H 0.07 2.68 8.14 -2.39 -0.02 2.66 16 38 H 0.08 3.35 7.77 -2.39 -0.02 3.33 16 Total: -1.00 -129.75 342.85 5.53 -124.22 By element: Atomic # 1 Polarization: 19.51 SS G_CDS: -0.29 Total: 19.22 kcal Atomic # 6 Polarization: 37.19 SS G_CDS: 4.12 Total: 41.31 kcal Atomic # 7 Polarization: -11.61 SS G_CDS: -2.43 Total: -14.05 kcal Atomic # 8 Polarization: -139.52 SS G_CDS: 0.62 Total: -138.90 kcal Atomic # 9 Polarization: -35.31 SS G_CDS: 3.50 Total: -31.81 kcal Total: -129.75 5.53 -124.22 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. REAL300009700707.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 344.619 kcal (2) G-P(sol) polarization free energy of solvation -129.748 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 214.871 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 5.531 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -124.218 kcal (6) G-S(sol) free energy of system = (1) + (5) 220.402 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 28.54 seconds