Wall clock time and date at job start Mon Jan 13 2020 18:50:47 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 C 1.53008 * 1 3 3 S 1.81398 * 109.47103 * 2 1 4 4 C 1.81400 * 102.99988 * 187.20952 * 3 2 1 5 5 C 1.53004 * 109.46800 * 67.13542 * 4 3 2 6 6 C 1.50700 * 109.47305 * 187.13207 * 4 3 2 7 7 O 1.21283 * 119.99922 * 340.00994 * 6 4 3 8 8 N 1.34773 * 119.99869 * 160.00051 * 6 4 3 9 9 C 1.46505 * 119.99507 * 180.02562 * 8 6 4 10 10 C 1.50702 * 109.46713 * 179.97438 * 9 8 6 11 11 C 1.38210 * 120.00010 * 270.27651 * 10 9 8 12 12 C 1.38260 * 120.00086 * 180.02562 * 11 10 9 13 13 C 1.38222 * 119.99751 * 359.97438 * 12 11 10 14 14 C 1.38256 * 119.99810 * 359.97438 * 13 12 11 15 Xx 1.81005 * 119.99746 * 179.97438 * 14 13 12 16 15 F 9.19543 * 165.51906 * 65.57345 * 4 1 2 17 16 F 1.60998 * 90.00011 * 315.00212 * 15 14 13 18 17 F 1.61005 * 89.99830 * 134.99987 * 15 14 13 19 18 F 1.60996 * 89.99805 * 44.99979 * 15 14 13 20 19 F 1.60997 * 89.99899 * 225.00177 * 15 14 13 21 20 C 1.38211 * 120.00263 * 359.81434 * 14 13 12 22 21 C 1.50694 * 109.46907 * 120.00262 * 2 1 3 23 22 O 1.21920 * 120.00493 * 84.99963 * 22 2 1 24 23 O 1.21923 * 119.99935 * 264.99761 * 22 2 1 25 24 H 1.08994 * 109.46774 * 175.35231 * 1 2 3 26 25 H 1.08995 * 109.46852 * 295.35397 * 1 2 3 27 26 H 1.08999 * 109.46970 * 55.34823 * 1 2 3 28 27 H 1.09002 * 109.46647 * 239.99900 * 2 1 3 29 28 H 1.08997 * 109.47278 * 307.14078 * 4 3 2 30 29 H 1.09004 * 109.47125 * 54.55607 * 5 4 3 31 30 H 1.09002 * 109.46854 * 174.55004 * 5 4 3 32 31 H 1.08993 * 109.47332 * 294.55577 * 5 4 3 33 32 H 0.96995 * 120.00471 * 0.02562 * 8 6 4 34 33 H 1.08994 * 109.47471 * 299.99780 * 9 8 6 35 34 H 1.09002 * 109.47284 * 60.00905 * 9 8 6 36 35 H 1.08003 * 120.00715 * 359.97438 * 11 10 9 37 36 H 1.08000 * 120.00456 * 179.97438 * 12 11 10 38 37 H 1.08000 * 119.99666 * 179.97438 * 13 12 11 39 38 H 1.08000 * 120.00280 * 179.97438 * 21 14 13 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 6 1.5301 0.0000 0.0000 3 16 2.1347 1.7102 0.0000 4 6 3.9240 1.5105 -0.2218 5 6 4.2056 0.9533 -1.6187 6 6 4.6017 2.8477 -0.0684 7 8 3.9615 3.8700 -0.1954 8 7 5.9190 2.9076 0.2100 9 6 6.5776 4.2077 0.3596 10 6 8.0380 3.9985 0.6667 11 6 8.4594 3.8874 1.9783 12 6 9.7994 3.6960 2.2601 13 6 10.7175 3.6152 1.2300 14 6 10.2958 3.7252 -0.0821 15 9 12.5662 3.5234 -2.6335 16 9 12.4862 4.6047 -0.6271 17 9 10.5100 2.6353 -2.2349 18 9 12.1852 2.3498 -0.7194 19 9 10.8110 4.8904 -2.1425 20 6 8.9557 3.9122 -0.3639 21 6 2.0323 -0.7104 1.2304 22 8 2.1488 -1.9241 1.2288 23 8 2.3223 -0.0716 2.2275 24 1 -0.3633 -1.0243 -0.0833 25 1 -0.3633 0.4400 0.9286 26 1 -0.3633 0.5843 -0.8454 27 1 1.8933 -0.5139 -0.8900 28 1 4.3084 0.8200 0.5289 29 1 3.7375 1.5936 -2.3664 30 1 5.2820 0.9241 -1.7880 31 1 3.7980 -0.0545 -1.6969 32 1 6.4310 2.0901 0.3113 33 1 6.4781 4.7741 -0.5662 34 1 6.1107 4.7598 1.1754 35 1 7.7422 3.9510 2.7833 36 1 10.1288 3.6097 3.2850 37 1 11.7643 3.4661 1.4501 38 1 8.6262 3.9986 -1.3888 RHF calculation, no. of doubly occupied orbitals= 66 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300000721121.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 18:50:47 Heat of formation + Delta-G solvation = 198.433075 kcal Electronic energy + Delta-G solvation = -31871.045509 eV Core-core repulsion = 26234.359843 eV Total energy + Delta-G solvation = -5636.685665 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 360.083 amu Computer time = 9.96 seconds Orbital eigenvalues (eV) -44.61519 -44.35903 -43.83062 -43.73226 -43.62358 -41.50462 -40.59127 -39.71519 -36.32630 -34.91108 -34.49761 -33.46020 -32.79438 -32.37359 -27.93863 -25.55073 -25.31804 -24.00826 -22.68716 -21.74047 -20.35172 -18.61727 -18.13387 -17.80286 -17.33148 -16.93670 -16.76786 -16.34574 -15.94801 -15.80551 -15.69828 -15.36145 -15.23186 -15.14753 -14.97180 -14.89010 -14.81215 -14.59183 -14.38069 -14.27687 -14.14219 -14.03420 -13.96805 -13.71053 -13.52787 -13.46134 -13.40094 -13.34877 -13.22199 -13.20092 -12.98170 -12.78570 -12.73883 -12.50814 -12.10597 -12.08169 -11.26420 -11.11498 -10.99390 -10.77353 -10.63918 -10.35112 -10.30780 -10.26935 -9.66512 -8.42097 -5.27294 -4.86442 -3.03926 -0.72068 -0.56413 0.58359 1.41519 1.59947 1.74314 2.23209 2.64376 2.89523 2.99467 3.30362 3.43606 3.59497 3.61581 3.79151 3.82321 3.90437 4.00610 4.20024 4.24640 4.34471 4.35033 4.52551 4.55767 4.60854 4.68672 4.73982 4.76397 4.78053 4.91354 5.03042 5.07526 5.08474 5.16989 6.24277 6.99246 7.91941 8.28390 Molecular weight = 360.08amu Principal moments of inertia in cm(-1) A = 0.016421 B = 0.002285 C = 0.002261 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1704.689724 B =12253.548743 C =12381.991074 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.108 4.108 2 C -0.130 4.130 3 S -0.197 6.197 4 C -0.091 4.091 5 C -0.133 4.133 6 C 0.552 3.448 7 O -0.548 6.548 8 N -0.713 5.713 9 C 0.160 3.840 10 C -0.046 4.046 11 C -0.062 4.062 12 C -0.030 4.030 13 C -0.102 4.102 14 C 0.345 3.655 15 F -0.074 7.074 16 F -0.243 7.243 17 F -0.227 7.227 18 F -0.116 7.116 19 F -0.212 7.212 20 C -0.104 4.104 21 C 0.480 3.520 22 O -0.735 6.735 23 O -0.703 6.703 24 H 0.070 0.930 25 H 0.046 0.954 26 H 0.091 0.909 27 H 0.090 0.910 28 H 0.092 0.908 29 H 0.078 0.922 30 H 0.096 0.904 31 H 0.059 0.941 32 H 0.416 0.584 33 H 0.091 0.909 34 H 0.113 0.887 35 H 0.202 0.798 36 H 0.230 0.770 37 H 0.190 0.810 38 H 0.172 0.828 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 16.920 13.205 1.556 21.519 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 -0.166 4.166 2 C -0.261 4.261 3 S 0.030 5.970 4 C -0.223 4.223 5 C -0.192 4.192 6 C 0.336 3.664 7 O -0.425 6.425 8 N -0.367 5.367 9 C 0.038 3.962 10 C -0.046 4.046 11 C -0.079 4.079 12 C -0.047 4.047 13 C -0.120 4.120 14 C 0.341 3.659 15 F -0.074 7.074 16 F -0.242 7.242 17 F -0.226 7.226 18 F -0.115 7.115 19 F -0.211 7.211 20 C -0.122 4.122 21 C 0.316 3.684 22 O -0.654 6.654 23 O -0.619 6.619 24 H 0.089 0.911 25 H 0.066 0.934 26 H 0.109 0.891 27 H 0.109 0.891 28 H 0.110 0.890 29 H 0.097 0.903 30 H 0.114 0.886 31 H 0.078 0.922 32 H 0.253 0.747 33 H 0.109 0.891 34 H 0.131 0.869 35 H 0.219 0.781 36 H 0.246 0.754 37 H 0.207 0.793 38 H 0.189 0.811 Dipole moment (debyes) X Y Z Total from point charges 15.970 14.727 1.934 21.809 hybrid contribution 1.761 -1.894 -1.638 3.062 sum 17.730 12.832 0.295 21.889 Atomic orbital electron populations 1.21277 0.89848 1.02749 1.02747 1.24496 1.02605 0.95620 1.03395 1.86291 1.04006 1.10064 1.96604 1.23230 0.96132 0.99148 1.03780 1.21977 1.04002 1.01389 0.91829 1.19476 0.82509 0.88904 0.75488 1.90710 1.64950 1.36226 1.50586 1.45759 1.07887 1.10396 1.72618 1.20445 0.85234 0.85244 1.05273 1.19856 0.92959 1.01336 0.90493 1.22331 0.97901 0.91289 0.96415 1.22105 0.89235 0.95077 0.98276 1.22430 1.06723 0.99335 0.83476 1.27332 0.67403 1.12498 0.58652 1.99964 1.47921 1.77594 1.81928 1.99929 1.96814 1.32029 1.95426 1.99932 1.52520 1.95788 1.74347 1.99949 1.64176 1.70465 1.76906 1.99914 1.56611 1.73446 1.91095 1.21741 0.86265 0.99711 1.04451 1.18856 0.76976 0.85761 0.86765 1.90611 1.66186 1.20243 1.88342 1.90611 1.60962 1.71986 1.38323 0.91103 0.93435 0.89055 0.89145 0.88962 0.90339 0.88562 0.92229 0.74666 0.89126 0.86895 0.78138 0.75406 0.79260 0.81119 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 202. 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 -0.11 -4.44 9.18 71.98 0.66 -3.78 16 2 C -0.13 -6.25 3.10 29.85 0.09 -6.16 16 3 S -0.20 -8.55 19.09 -56.49 -1.08 -9.63 16 4 C -0.09 -3.15 3.03 29.85 0.09 -3.06 16 5 C -0.13 -3.70 9.04 71.98 0.65 -3.05 16 6 C 0.55 15.99 7.00 87.66 0.61 16.60 16 7 O -0.55 -19.30 16.04 -3.04 -0.05 -19.35 16 8 N -0.71 -12.25 5.55 -466.78 -2.59 -14.84 16 9 C 0.16 1.67 5.80 85.63 0.50 2.17 16 10 C -0.05 -0.24 5.25 -19.87 -0.10 -0.34 16 11 C -0.06 0.08 9.70 22.27 0.22 0.29 16 12 C -0.03 0.10 10.05 22.27 0.22 0.33 16 13 C -0.10 -0.49 8.62 22.27 0.19 -0.30 16 14 C 0.35 4.79 4.82 22.27 0.11 4.90 16 15 F -0.07 -2.58 16.67 44.97 0.75 -1.83 16 16 F -0.24 -6.84 15.32 44.97 0.69 -6.15 16 17 F -0.23 -6.90 15.30 44.97 0.69 -6.22 16 18 F -0.12 -3.03 15.31 44.97 0.69 -2.34 16 19 F -0.21 -6.48 15.32 44.97 0.69 -5.79 16 20 C -0.10 -1.10 8.28 22.27 0.18 -0.92 16 21 C 0.48 29.95 6.79 71.23 0.48 30.43 16 22 O -0.73 -50.91 18.00 19.06 0.34 -50.56 16 23 O -0.70 -47.29 17.04 19.04 0.32 -46.96 16 24 H 0.07 2.81 8.14 -2.39 -0.02 2.79 16 25 H 0.05 2.04 8.14 -2.39 -0.02 2.02 16 26 H 0.09 3.05 8.14 -2.39 -0.02 3.03 16 27 H 0.09 4.08 7.09 -2.39 -0.02 4.06 16 28 H 0.09 3.58 7.90 -2.39 -0.02 3.56 16 29 H 0.08 2.11 8.14 -2.38 -0.02 2.09 16 30 H 0.10 1.99 8.14 -2.39 -0.02 1.97 16 31 H 0.06 1.82 7.09 -2.39 -0.02 1.81 16 32 H 0.42 5.46 8.46 -92.71 -0.78 4.68 16 33 H 0.09 1.05 8.09 -2.39 -0.02 1.03 16 34 H 0.11 1.02 8.09 -2.39 -0.02 1.00 16 35 H 0.20 -1.20 8.06 -2.91 -0.02 -1.22 16 36 H 0.23 -2.72 8.06 -2.91 -0.02 -2.75 16 37 H 0.19 0.66 7.40 -2.91 -0.02 0.64 16 38 H 0.17 2.24 7.40 -2.91 -0.02 2.22 16 Total: -1.00 -102.92 362.63 3.30 -99.62 By element: Atomic # 1 Polarization: 28.01 SS G_CDS: -1.06 Total: 26.94 kcal Atomic # 6 Polarization: 33.20 SS G_CDS: 3.91 Total: 37.11 kcal Atomic # 7 Polarization: -12.25 SS G_CDS: -2.59 Total: -14.84 kcal Atomic # 8 Polarization: -117.49 SS G_CDS: 0.62 Total: -116.87 kcal Atomic # 9 Polarization: -25.83 SS G_CDS: 3.50 Total: -22.33 kcal Atomic # 16 Polarization: -8.55 SS G_CDS: -1.08 Total: -9.63 kcal Total: -102.92 3.30 -99.62 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. REAL300000721121.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 298.053 kcal (2) G-P(sol) polarization free energy of solvation -102.920 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 195.133 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 3.300 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -99.620 kcal (6) G-S(sol) free energy of system = (1) + (5) 198.433 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 9.96 seconds