Wall clock time and date at job start Thu Jan 16 2020 21:11:42 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 1.21923 * 1 3 3 O 1.21924 * 119.99531 * 2 1 4 4 C 1.50693 * 120.00508 * 179.73053 * 2 1 3 5 5 C 1.53004 * 109.47217 * 359.97438 * 4 2 1 6 6 H 1.09001 * 109.47178 * 305.01036 * 5 4 2 7 7 O 1.42903 * 109.46562 * 64.99944 * 5 4 2 8 8 C 1.52993 * 109.47634 * 185.00031 * 5 4 2 9 9 N 1.46499 * 109.47444 * 179.97438 * 8 5 4 10 10 S 1.65595 * 120.00022 * 165.00124 * 9 8 5 11 11 O 1.42105 * 106.40425 * 178.54452 * 10 9 8 12 12 O 1.42102 * 106.40343 * 311.46062 * 10 9 8 13 13 C 1.76203 * 107.21883 * 65.00288 * 10 9 8 14 14 C 1.38233 * 119.99866 * 270.27048 * 13 10 9 15 15 C 1.38235 * 119.99839 * 179.97438 * 14 13 10 16 16 C 1.38233 * 119.99885 * 359.97438 * 15 14 13 17 Xx 1.81003 * 120.00093 * 179.97438 * 16 15 14 18 17 F 9.79238 * 138.26968 * 67.43223 * 5 1 2 19 18 F 1.60997 * 90.00119 * 135.00346 * 17 16 15 20 19 F 1.61007 * 89.99696 * 315.00054 * 17 16 15 21 20 F 1.61003 * 89.99959 * 225.00401 * 17 16 15 22 21 F 1.60995 * 89.99856 * 45.00035 * 17 16 15 23 22 C 1.38234 * 120.00131 * 359.95699 * 16 15 14 24 23 C 1.38235 * 119.99661 * 89.99898 * 13 10 9 25 24 H 1.08996 * 109.48014 * 119.99946 * 4 2 1 26 25 H 1.09003 * 109.47072 * 240.00388 * 4 2 1 27 26 H 0.96704 * 114.00054 * 60.00720 * 7 5 4 28 27 H 1.09000 * 109.47192 * 300.00961 * 8 5 4 29 28 H 1.09011 * 109.47038 * 60.00307 * 8 5 4 30 29 H 0.97002 * 119.99684 * 345.00858 * 9 8 5 31 30 H 1.08001 * 120.00087 * 359.97438 * 14 13 10 32 31 H 1.07996 * 120.00179 * 179.97438 * 15 14 13 33 32 H 1.08009 * 120.00047 * 180.02562 * 23 16 15 34 33 H 1.08002 * 120.00388 * 0.20904 * 24 13 10 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 1.0559 0.0000 4 6 1.9728 -1.3050 0.0061 5 6 0.9787 -2.4680 0.0123 6 1 0.2947 -2.3570 0.8537 7 8 0.2359 -2.4660 -1.2086 8 6 1.7395 -3.7887 0.1442 9 7 0.7876 -4.9023 0.1507 10 16 1.3229 -6.4506 -0.0908 11 8 0.1803 -7.2900 0.0065 12 8 2.1627 -6.4108 -1.2364 13 6 2.3603 -6.8624 1.2726 14 6 3.7158 -6.5977 1.2143 15 6 4.5296 -6.9203 2.2842 16 6 3.9878 -7.5070 3.4124 17 9 5.9978 -8.3093 6.0603 18 9 3.9702 -7.3041 5.8263 19 9 6.1367 -8.5561 3.7996 20 9 4.3323 -9.3649 4.9284 21 9 5.7747 -6.4953 4.6976 22 6 2.6321 -7.7704 3.4713 23 6 1.8177 -7.4450 2.4027 24 1 2.5995 -1.3670 -0.8835 25 1 2.5994 -1.3585 0.8964 26 1 0.7817 -2.5614 -2.0012 27 1 2.4235 -3.8997 -0.6973 28 1 2.3061 -3.7902 1.0755 29 1 -0.1563 -4.7325 0.2963 30 1 4.1390 -6.1389 0.3330 31 1 5.5887 -6.7139 2.2385 32 1 2.2087 -8.2285 4.3530 33 1 0.7585 -7.6508 2.4486 RHF calculation, no. of doubly occupied orbitals= 64 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300017613118.mol2 34 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 21:11:42 Heat of formation + Delta-G solvation = 147.771669 kcal Electronic energy + Delta-G solvation = -31535.676599 eV Core-core repulsion = 25698.731084 eV Total energy + Delta-G solvation = -5836.945514 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 352.051 amu Computer time = 18.90 seconds Orbital eigenvalues (eV) -44.01171 -41.59603 -40.56798 -40.09853 -40.08073 -40.00678 -39.95415 -39.86934 -39.09143 -38.35954 -36.98221 -35.73889 -33.55728 -32.45633 -32.06497 -28.44816 -24.12643 -23.86138 -23.81482 -22.86418 -20.71730 -19.68879 -19.59448 -19.32238 -19.09065 -18.48609 -17.64613 -17.15765 -16.94778 -16.38067 -16.14443 -15.79009 -15.40549 -15.33961 -14.80319 -14.60861 -14.40209 -14.30650 -13.86342 -13.65809 -13.23005 -13.17747 -13.15496 -12.65915 -12.57424 -12.51169 -12.09255 -12.03886 -11.75421 -11.25602 -10.97445 -10.96007 -10.71120 -10.58118 -10.48533 -10.45497 -10.25686 -10.05315 -9.93938 -9.74937 -9.60801 -9.24264 -8.63459 -8.50086 -5.87161 -2.78053 -1.03326 -0.73186 -0.48127 -0.41742 -0.06967 0.58938 1.77752 2.13202 2.27920 2.67065 2.85105 3.01593 3.18496 3.34010 3.42603 3.52847 3.60832 3.78522 3.79433 3.99446 4.04088 4.20952 4.38525 4.40646 4.51091 4.58676 4.66500 4.68730 4.73691 5.43623 5.54612 6.05816 6.48637 Molecular weight = 352.05amu Principal moments of inertia in cm(-1) A = 0.012562 B = 0.003176 C = 0.002747 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2228.363484 B = 8813.114870 C =10190.782642 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.146 6.146 2 C 0.534 3.466 3 O -0.151 6.151 4 C 0.014 3.986 5 C 0.074 3.926 6 H 0.171 0.829 7 O -0.514 6.514 8 C 0.073 3.927 9 N -1.086 6.086 10 S 2.762 3.238 11 O -0.968 6.968 12 O -0.946 6.946 13 C -0.709 4.709 14 C 0.044 3.956 15 C -0.179 4.179 16 C 0.468 3.532 17 F -0.283 7.283 18 F -0.594 7.594 19 F -0.591 7.591 20 F -0.605 7.605 21 F -0.577 7.577 22 C -0.190 4.190 23 C 0.035 3.965 24 H 0.270 0.730 25 H 0.256 0.744 26 H 0.421 0.579 27 H 0.150 0.850 28 H 0.129 0.871 29 H 0.442 0.558 30 H 0.235 0.765 31 H 0.133 0.867 32 H 0.120 0.880 33 H 0.207 0.793 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -30.259 48.799 -44.839 72.853 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 -0.047 6.047 2 C 0.343 3.657 3 O -0.054 6.054 4 C -0.023 4.023 5 C 0.010 3.990 6 H 0.188 0.812 7 O -0.324 6.324 8 C -0.053 4.053 9 N -0.854 5.854 10 S 2.843 3.157 11 O -0.958 6.958 12 O -0.935 6.935 13 C -0.787 4.787 14 C 0.026 3.974 15 C -0.197 4.197 16 C 0.458 3.542 17 F -0.283 7.283 18 F -0.590 7.590 19 F -0.589 7.589 20 F -0.603 7.603 21 F -0.574 7.574 22 C -0.209 4.209 23 C 0.017 3.983 24 H 0.285 0.715 25 H 0.272 0.728 26 H 0.276 0.724 27 H 0.168 0.832 28 H 0.147 0.853 29 H 0.282 0.718 30 H 0.252 0.748 31 H 0.151 0.849 32 H 0.138 0.862 33 H 0.224 0.776 Dipole moment (debyes) X Y Z Total from point charges -30.998 48.735 -45.118 73.291 hybrid contribution 1.750 -0.761 2.953 3.516 sum -29.248 47.973 -42.164 70.248 Atomic orbital electron populations 1.91568 1.09137 1.38015 1.65934 1.23387 0.87207 0.84460 0.70657 1.91607 1.57001 0.90117 1.66679 1.28836 0.96729 0.55263 1.21441 1.23779 0.95840 0.86315 0.93045 0.81172 1.86903 1.39369 1.89577 1.16586 1.22697 0.91559 0.81188 1.09832 1.55162 1.19242 1.20834 1.90194 1.00493 0.71537 0.72486 0.71195 1.93613 1.49869 1.65888 1.86473 1.93597 1.69394 1.86296 1.44237 1.31874 1.09524 1.17702 1.19647 1.21400 0.89665 0.92398 0.93925 1.21859 1.04322 1.02678 0.90870 1.25746 0.76978 0.88327 0.63129 1.99917 1.95920 1.99919 1.32532 1.99882 1.90162 1.96641 1.72295 1.99877 1.92218 1.98734 1.68060 1.99900 1.98287 1.78211 1.83855 1.99887 1.88566 1.83346 1.85625 1.21857 0.90135 1.05412 1.03460 1.21201 1.00516 0.90094 0.86506 0.71487 0.72821 0.72356 0.83191 0.85279 0.71757 0.74844 0.84944 0.86241 0.77614 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 475. 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 -0.15 3.87 16.32 23.87 0.39 4.26 16 2 C 0.53 -18.27 7.93 71.23 0.57 -17.70 16 3 O -0.15 4.22 18.00 19.04 0.34 4.56 16 4 C 0.01 -0.61 5.46 29.85 0.16 -0.45 16 5 C 0.07 -2.41 2.60 30.59 0.08 -2.34 16 6 H 0.17 -5.58 7.95 -2.39 -0.02 -5.59 16 7 O -0.51 14.96 12.43 -135.21 -1.68 13.28 16 8 C 0.07 -1.68 5.89 86.38 0.51 -1.18 16 9 N -1.09 11.24 5.86 -187.49 -1.10 10.14 16 10 S 2.76 19.20 5.74 -56.49 -0.32 18.87 16 11 O -0.97 -15.03 17.28 -128.00 -2.21 -17.24 16 12 O -0.95 -7.72 16.76 -128.00 -2.15 -9.86 16 13 C -0.71 -16.25 5.95 22.27 0.13 -16.11 16 14 C 0.04 1.24 9.52 22.27 0.21 1.45 16 15 C -0.18 -9.97 8.62 22.27 0.19 -9.78 16 16 C 0.47 35.59 4.82 22.27 0.11 35.70 16 17 F -0.28 -34.07 16.66 44.97 0.75 -33.32 16 18 F -0.59 -65.51 15.31 44.97 0.69 -64.82 16 19 F -0.59 -65.88 15.32 44.97 0.69 -65.19 16 20 F -0.60 -68.75 15.30 44.97 0.69 -68.06 16 21 F -0.58 -61.86 15.32 44.97 0.69 -61.18 16 22 C -0.19 -11.53 8.62 22.27 0.19 -11.33 16 23 C 0.04 1.21 9.52 22.27 0.21 1.43 16 24 H 0.27 -14.33 8.14 -2.39 -0.02 -14.35 16 25 H 0.26 -12.36 8.14 -2.39 -0.02 -12.38 16 26 H 0.42 -15.60 9.05 -74.05 -0.67 -16.27 16 27 H 0.15 -4.36 7.75 -2.39 -0.02 -4.38 16 28 H 0.13 -3.01 8.14 -2.38 -0.02 -3.03 16 29 H 0.44 -6.07 8.65 -96.74 -0.84 -6.91 16 30 H 0.24 2.55 7.62 -2.91 -0.02 2.53 16 31 H 0.13 8.31 7.40 -2.91 -0.02 8.28 16 32 H 0.12 8.39 7.40 -2.91 -0.02 8.37 16 33 H 0.21 4.79 7.62 -2.91 -0.02 4.77 16 Total: -1.00 -325.29 327.10 -2.55 -327.85 By element: Atomic # 1 Polarization: -37.27 SS G_CDS: -1.69 Total: -38.96 kcal Atomic # 6 Polarization: -22.68 SS G_CDS: 2.36 Total: -20.32 kcal Atomic # 7 Polarization: 11.24 SS G_CDS: -1.10 Total: 10.14 kcal Atomic # 8 Polarization: 0.30 SS G_CDS: -5.31 Total: -5.01 kcal Atomic # 9 Polarization: -296.07 SS G_CDS: 3.50 Total: -292.57 kcal Atomic # 16 Polarization: 19.20 SS G_CDS: -0.32 Total: 18.87 kcal Total: -325.29 -2.55 -327.85 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. REAL300017613118.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 475.617 kcal (2) G-P(sol) polarization free energy of solvation -325.293 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 150.324 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.553 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -327.845 kcal (6) G-S(sol) free energy of system = (1) + (5) 147.772 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 18.90 seconds