Wall clock time and date at job start Thu Jan 16 2020 20:50:12 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 O 2 2 C 1.21931 * 1 3 3 O 1.21919 * 119.99623 * 2 1 4 4 C 1.50696 * 119.99934 * 179.72453 * 2 1 3 5 5 N 1.46501 * 112.84797 * 357.69138 * 4 2 1 6 6 S 1.65601 * 119.99836 * 66.78035 * 5 4 2 7 7 O 1.42107 * 106.40134 * 179.71942 * 6 5 4 8 8 O 1.42103 * 106.39844 * 312.63594 * 6 5 4 9 9 C 1.76191 * 107.22031 * 66.17685 * 6 5 4 10 10 C 1.38240 * 120.00175 * 261.94295 * 9 6 5 11 11 C 1.38231 * 120.00355 * 180.02562 * 10 9 6 12 12 C 1.38237 * 119.99956 * 359.97438 * 11 10 9 13 Xx 1.80997 * 120.00261 * 179.97438 * 12 11 10 14 13 F 9.45475 * 111.84480 * 236.84222 * 2 1 3 15 14 F 1.61000 * 90.00122 * 135.00146 * 13 12 11 16 15 F 1.61000 * 89.99878 * 315.00146 * 13 12 11 17 16 F 1.61006 * 90.00129 * 224.99877 * 13 12 11 18 17 F 1.60999 * 90.00139 * 44.99864 * 13 12 11 19 18 C 1.38240 * 119.99903 * 359.95798 * 12 11 10 20 19 C 1.38235 * 120.00193 * 81.67088 * 9 6 5 21 20 C 1.53782 * 113.61163 * 226.39215 * 4 2 1 22 21 C 1.53787 * 87.07767 * 220.01678 * 21 4 2 23 22 H 1.08997 * 113.61548 * 270.88399 * 22 21 4 24 23 F 1.39907 * 113.61258 * 140.06137 * 22 21 4 25 24 C 1.53780 * 113.61347 * 128.89078 * 4 2 1 26 25 H 0.96997 * 120.00290 * 246.76746 * 5 4 2 27 26 H 1.08000 * 119.99575 * 359.97438 * 10 9 6 28 27 H 1.07994 * 120.00162 * 179.97438 * 11 10 9 29 28 H 1.08005 * 119.99918 * 180.02562 * 19 12 11 30 29 H 1.08004 * 119.99599 * 0.21041 * 20 9 6 31 30 H 1.08999 * 113.61682 * 334.56122 * 21 4 2 32 31 H 1.08993 * 113.61632 * 105.47242 * 21 4 2 33 32 H 1.09000 * 113.61431 * 254.52292 * 25 4 2 34 33 H 1.09001 * 113.61251 * 25.43617 * 25 4 2 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 1.2193 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3051 0.0063 5 7 1.0889 -2.4719 0.0663 6 16 0.0929 -2.8226 -1.2094 7 8 -0.6199 -3.9984 -0.8505 8 8 -0.5463 -1.6046 -1.5660 9 6 1.1228 -3.2610 -2.5701 10 6 1.4257 -2.3220 -3.5384 11 6 2.2333 -2.6660 -4.6063 12 6 2.7385 -3.9489 -4.7056 13 9 4.7374 -4.7999 -7.3469 14 9 4.8111 -5.1399 -5.0980 15 9 2.7796 -3.6594 -7.1103 16 9 2.9728 -5.7721 -6.2834 17 9 4.6179 -3.0273 -5.9249 18 6 2.4368 -4.8875 -3.7366 19 6 1.6326 -4.5422 -2.6665 20 6 3.1224 -1.3477 1.0268 21 6 3.9405 -2.0887 -0.0440 22 1 3.8219 -3.1717 -0.0122 23 9 5.2805 -1.6904 -0.1007 24 6 3.0469 -1.4015 -1.0900 25 1 1.0873 -3.0391 0.8531 26 1 1.0307 -1.3198 -3.4610 27 1 2.4695 -1.9326 -5.3629 28 1 2.8318 -5.8897 -3.8140 29 1 1.3968 -5.2756 -1.9095 30 1 3.5205 -0.3644 1.2774 31 1 2.9036 -1.9536 1.9059 32 1 2.7671 -2.0509 -1.9195 33 1 3.4242 -0.4329 -1.4179 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 REAL300017475224.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 20:50:12 Heat of formation + Delta-G solvation = 189.028404 kcal Electronic energy + Delta-G solvation = -35306.673588 eV Core-core repulsion = 29192.519176 eV Total energy + Delta-G solvation = -6114.154412 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 366.042 amu Computer time = 15.29 seconds Orbital eigenvalues (eV) -49.19476 -44.09165 -41.67419 -41.17900 -40.68206 -40.21695 -40.09441 -40.05021 -40.00809 -39.26483 -38.74829 -37.79826 -35.35701 -32.73399 -32.50965 -28.63785 -28.28339 -24.25905 -24.20524 -23.44358 -22.61523 -21.64475 -20.38869 -19.90598 -19.18727 -18.90212 -18.72339 -18.04297 -17.99662 -17.14388 -16.58185 -16.41068 -16.29512 -15.93944 -15.83647 -15.25970 -15.01632 -14.92522 -14.36989 -14.12141 -13.93728 -13.87899 -13.67096 -13.64800 -13.33825 -13.31204 -12.92364 -12.77680 -12.57871 -12.38502 -12.15354 -12.10727 -11.40117 -11.06056 -10.98468 -10.71742 -10.66011 -10.51102 -10.32160 -10.05890 -9.99531 -9.80451 -9.68320 -9.28820 -8.66292 -8.55409 -5.74028 -2.81971 -2.03221 -1.07766 -0.81188 -0.39084 -0.28360 0.14209 0.46244 1.16469 1.43671 1.69193 1.80239 2.13154 2.23367 2.54076 2.63684 3.22511 3.31160 3.32912 3.48504 3.67160 3.70204 3.80981 3.96902 4.04690 4.20448 4.25037 4.31700 4.48057 4.49915 4.52028 4.55262 4.59521 5.18921 5.42917 Molecular weight = 366.04amu Principal moments of inertia in cm(-1) A = 0.012999 B = 0.004257 C = 0.003793 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2153.521713 B = 6575.490629 C = 7380.663843 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.227 6.227 2 C 0.531 3.469 3 O -0.271 6.271 4 C 0.240 3.760 5 N -0.882 5.882 6 S 2.697 3.303 7 O -0.880 6.880 8 O -0.892 6.892 9 C -0.728 4.728 10 C 0.032 3.968 11 C -0.175 4.175 12 C 0.478 3.522 13 F -0.274 7.274 14 F -0.566 7.566 15 F -0.601 7.601 16 F -0.599 7.599 17 F -0.586 7.586 18 C -0.176 4.176 19 C 0.058 3.942 20 C -0.103 4.103 21 C 0.108 3.892 22 H 0.212 0.788 23 F -0.166 7.166 24 C -0.186 4.186 25 H 0.493 0.507 26 H 0.222 0.778 27 H 0.131 0.869 28 H 0.133 0.867 29 H 0.237 0.763 30 H 0.193 0.807 31 H 0.221 0.779 32 H 0.131 0.869 33 H 0.195 0.805 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -16.936 19.802 56.017 61.781 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 -0.115 6.115 2 C 0.333 3.667 3 O -0.159 6.159 4 C 0.120 3.880 5 N -0.650 5.650 6 S 2.783 3.217 7 O -0.870 6.870 8 O -0.882 6.882 9 C -0.810 4.810 10 C 0.013 3.987 11 C -0.194 4.194 12 C 0.468 3.532 13 F -0.274 7.274 14 F -0.564 7.564 15 F -0.596 7.596 16 F -0.596 7.596 17 F -0.584 7.584 18 C -0.195 4.195 19 C 0.040 3.960 20 C -0.141 4.141 21 C 0.071 3.929 22 H 0.227 0.773 23 F -0.146 7.146 24 C -0.224 4.224 25 H 0.345 0.655 26 H 0.239 0.761 27 H 0.149 0.851 28 H 0.151 0.849 29 H 0.254 0.746 30 H 0.210 0.790 31 H 0.238 0.762 32 H 0.149 0.851 33 H 0.212 0.788 Dipole moment (debyes) X Y Z Total from point charges -18.258 20.510 55.852 62.237 hybrid contribution 1.693 -0.812 -3.140 3.659 sum -16.565 19.698 52.711 58.659 Atomic orbital electron populations 1.91571 1.08385 1.46515 1.65023 1.22473 0.86675 0.83286 0.74280 1.91456 1.62345 0.99620 1.62525 1.28273 0.76877 0.70617 1.12266 1.58075 1.46851 1.22161 1.37864 1.03109 0.71723 0.74803 0.72052 1.93802 1.64250 1.47799 1.81140 1.93834 1.68213 1.45143 1.81009 1.31036 1.25292 1.02475 1.22246 1.21297 0.88745 1.01920 0.86707 1.21826 1.00355 0.94901 1.02316 1.25788 0.72811 0.92132 0.62513 1.99919 1.95229 1.99830 1.32411 1.99871 1.94385 1.94611 1.67494 1.99887 1.93234 1.94721 1.71777 1.99895 1.96617 1.73685 1.89412 1.99896 1.89904 1.90446 1.78150 1.21875 1.02297 1.01645 0.93677 1.21382 0.86233 0.95301 0.93127 1.26004 0.79794 1.09668 0.98677 1.23853 0.75421 1.00576 0.93060 0.77250 1.93058 1.33343 1.91864 1.96302 1.27070 0.85393 1.10501 0.99476 0.65493 0.76136 0.85105 0.84884 0.74641 0.78964 0.76234 0.85138 0.78812 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 318. 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 -0.23 1.42 14.51 26.30 0.38 1.81 16 2 C 0.53 -6.54 6.98 71.23 0.50 -6.04 16 3 O -0.27 2.40 17.15 19.06 0.33 2.73 16 4 C 0.24 -4.53 1.24 3.38 0.00 -4.52 16 5 N -0.88 17.88 5.35 -153.09 -0.82 17.06 16 6 S 2.70 -9.87 5.67 -56.49 -0.32 -10.19 16 7 O -0.88 -0.52 17.52 -128.00 -2.24 -2.76 16 8 O -0.89 -1.00 13.52 -118.63 -1.60 -2.60 16 9 C -0.73 -8.59 4.11 22.27 0.09 -8.50 16 10 C 0.03 0.68 7.46 22.27 0.17 0.84 16 11 C -0.17 -8.59 8.62 22.27 0.19 -8.40 16 12 C 0.48 32.02 4.82 22.27 0.11 32.13 16 13 F -0.27 -31.63 16.66 44.97 0.75 -30.88 16 14 F -0.57 -57.57 15.31 44.97 0.69 -56.88 16 15 F -0.60 -64.09 15.32 44.97 0.69 -63.40 16 16 F -0.60 -63.56 15.32 44.97 0.69 -62.87 16 17 F -0.59 -59.96 15.31 44.97 0.69 -59.27 16 18 C -0.18 -8.49 8.62 22.27 0.19 -8.29 16 19 C 0.06 1.13 9.53 22.27 0.21 1.34 16 20 C -0.10 2.84 7.21 31.12 0.22 3.07 16 21 C 0.11 -1.69 5.58 31.12 0.17 -1.51 16 22 H 0.21 -4.62 8.14 -2.39 -0.02 -4.64 16 23 F -0.17 0.51 17.41 44.97 0.78 1.29 16 24 C -0.19 1.90 7.01 31.12 0.22 2.12 16 25 H 0.49 -16.11 8.80 -96.75 -0.85 -16.96 16 26 H 0.22 1.80 7.46 -2.91 -0.02 1.78 16 27 H 0.13 7.65 7.40 -2.91 -0.02 7.63 16 28 H 0.13 7.59 7.40 -2.91 -0.02 7.57 16 29 H 0.24 0.89 7.82 -2.91 -0.02 0.87 16 30 H 0.19 -5.63 7.74 -2.39 -0.02 -5.64 16 31 H 0.22 -8.57 8.10 -2.39 -0.02 -8.59 16 32 H 0.13 -0.21 3.29 -2.39 -0.01 -0.22 16 33 H 0.19 -2.34 7.86 -2.39 -0.02 -2.36 16 Total: -1.00 -285.36 314.23 1.06 -284.29 By element: Atomic # 1 Polarization: -19.54 SS G_CDS: -1.02 Total: -20.56 kcal Atomic # 6 Polarization: 0.16 SS G_CDS: 2.08 Total: 2.24 kcal Atomic # 7 Polarization: 17.88 SS G_CDS: -0.82 Total: 17.06 kcal Atomic # 8 Polarization: 2.30 SS G_CDS: -3.14 Total: -0.83 kcal Atomic # 9 Polarization: -276.29 SS G_CDS: 4.29 Total: -272.01 kcal Atomic # 16 Polarization: -9.87 SS G_CDS: -0.32 Total: -10.19 kcal Total: -285.36 1.06 -284.29 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. REAL300017475224.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 473.322 kcal (2) G-P(sol) polarization free energy of solvation -285.359 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 187.963 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 1.065 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -284.294 kcal (6) G-S(sol) free energy of system = (1) + (5) 189.028 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 15.29 seconds