Wall clock time and date at job start Mon Jan 13 2020 19:07:22 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 1.53006 * 1 3 3 C 1.52997 * 109.47127 * 2 1 4 4 C 1.52996 * 109.47131 * 179.97438 * 3 2 1 5 5 H 1.08997 * 109.47395 * 305.00575 * 4 3 2 6 6 N 1.46501 * 109.47049 * 65.00110 * 4 3 2 7 7 S 1.65598 * 120.00409 * 214.99939 * 6 4 3 8 8 O 1.42098 * 106.40613 * 178.53995 * 7 6 4 9 9 O 1.42104 * 106.39916 * 311.46214 * 7 6 4 10 10 C 1.76200 * 107.21609 * 64.99950 * 7 6 4 11 11 C 1.38218 * 119.99886 * 270.27459 * 10 7 6 12 12 C 1.38261 * 119.99689 * 180.02562 * 11 10 7 13 13 C 1.38211 * 120.00054 * 359.97438 * 12 11 10 14 14 C 1.38255 * 120.00091 * 359.97321 * 13 12 11 15 Xx 1.81002 * 119.99936 * 179.97438 * 14 13 12 16 15 F 6.96511 * 103.31922 * 193.99358 * 2 1 3 17 16 F 1.61002 * 90.00310 * 315.00754 * 15 14 13 18 17 F 1.60994 * 89.99869 * 135.00590 * 15 14 13 19 18 F 1.60998 * 89.99823 * 45.00537 * 15 14 13 20 19 F 1.60998 * 90.00177 * 225.00537 * 15 14 13 21 20 C 1.38210 * 120.00178 * 359.82332 * 14 13 12 22 21 C 1.50702 * 109.47417 * 184.99962 * 4 3 2 23 22 O 1.21925 * 119.99695 * 89.99895 * 22 4 3 24 23 O 1.21919 * 120.00065 * 270.00831 * 22 4 3 25 24 H 1.09001 * 109.47002 * 299.99574 * 1 2 3 26 25 H 1.08993 * 109.46955 * 60.00011 * 1 2 3 27 26 H 1.09000 * 109.47050 * 179.97438 * 1 2 3 28 27 H 1.09001 * 109.46801 * 120.00272 * 2 1 3 29 28 H 1.09001 * 109.46998 * 239.99868 * 2 1 3 30 29 H 1.08996 * 109.46952 * 300.00302 * 3 2 1 31 30 H 1.09001 * 109.46832 * 60.00321 * 3 2 1 32 31 H 0.97002 * 119.99806 * 35.00327 * 6 4 3 33 32 H 1.07994 * 119.99784 * 359.97438 * 11 10 7 34 33 H 1.08001 * 119.99600 * 179.97438 * 12 11 10 35 34 H 1.08003 * 119.99793 * 179.97438 * 13 12 11 36 35 H 1.07998 * 120.00597 * 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 6 2.0401 1.4425 0.0000 4 6 3.5700 1.4425 0.0006 5 1 3.9330 0.8531 0.8426 6 7 4.0589 0.8586 -1.2509 7 16 5.4424 -0.0514 -1.2553 8 8 5.6266 -0.4953 -2.5925 9 8 6.4178 0.6982 -0.5438 10 6 5.1223 -1.4919 -0.2925 11 6 5.3704 -1.4835 1.0672 12 6 5.1196 -2.6141 1.8226 13 6 4.6204 -3.7524 1.2181 14 6 4.3713 -3.7604 -0.1418 15 9 3.1347 -6.5766 -1.6390 16 9 4.7795 -6.1481 -0.1202 17 9 2.6569 -4.3545 -1.7466 18 9 2.6561 -5.4221 0.2644 19 9 4.7803 -5.0805 -2.1313 20 6 4.6179 -2.6289 -0.8962 21 6 4.0724 2.8579 0.1245 22 8 4.2751 3.3386 1.2265 23 8 4.2759 3.5224 -0.8773 24 1 -0.3633 0.5138 0.8900 25 1 -0.3633 0.5138 -0.8899 26 1 -0.3633 -1.0277 -0.0005 27 1 1.8933 -0.5139 0.8900 28 1 1.8934 -0.5139 -0.8900 29 1 1.6767 1.9563 -0.8899 30 1 1.6767 1.9562 0.8900 31 1 3.5721 1.0050 -2.0771 32 1 5.7608 -0.5942 1.5394 33 1 5.3138 -2.6077 2.8850 34 1 4.4250 -4.6356 1.8082 35 1 4.4237 -2.6352 -1.9585 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. CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300008038291.mol2 36 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 19:07:22 Heat of formation + Delta-G solvation = 184.472398 kcal Electronic energy + Delta-G solvation = -32945.957487 eV Core-core repulsion = 27273.748008 eV Total energy + Delta-G solvation = -5672.209478 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 350.067 amu Computer time = 7.18 seconds Orbital eigenvalues (eV) -43.80131 -41.58909 -40.71740 -40.13358 -40.08135 -40.00941 -39.92587 -39.63445 -39.19630 -38.74142 -37.90257 -35.35765 -32.90781 -32.00478 -31.23581 -26.80601 -24.79214 -23.72851 -23.09429 -22.83858 -22.15764 -20.11768 -19.83626 -19.27200 -18.81683 -18.70208 -17.93819 -17.48992 -17.11676 -16.40734 -16.17927 -15.39644 -15.33854 -14.68411 -14.55821 -14.16845 -14.12708 -14.01466 -13.90705 -13.88635 -13.73868 -13.47611 -13.45148 -13.14742 -12.93433 -12.39149 -12.27806 -12.07876 -12.02970 -11.79346 -11.32293 -11.01603 -10.89504 -10.76641 -10.67173 -10.44601 -10.28043 -10.02041 -9.94527 -9.66331 -9.61626 -9.22560 -8.60440 -8.49333 -5.64451 -2.76690 -2.10498 -0.98756 -0.82071 -0.35989 -0.08954 0.28197 0.48041 1.53806 1.81693 2.00063 2.17821 2.38927 2.56700 3.36629 3.37385 3.46057 3.59389 3.83071 3.84428 3.92301 4.05842 4.11921 4.24514 4.39666 4.43023 4.51366 4.53757 4.56753 4.70676 4.87868 5.10606 5.24951 5.34030 5.42409 5.43498 Molecular weight = 350.07amu Principal moments of inertia in cm(-1) A = 0.014030 B = 0.004497 C = 0.004107 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1995.238780 B = 6224.353367 C = 6816.067841 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.155 4.155 2 C -0.137 4.137 3 C -0.118 4.118 4 C 0.243 3.757 5 H 0.293 0.707 6 N -0.900 5.900 7 S 2.688 3.312 8 O -0.917 6.917 9 O -0.871 6.871 10 C -0.662 4.662 11 C -0.021 4.021 12 C -0.063 4.063 13 C -0.096 4.096 14 C 0.395 3.605 15 F -0.283 7.283 16 F -0.610 7.610 17 F -0.576 7.576 18 F -0.576 7.576 19 F -0.600 7.600 20 C -0.050 4.050 21 C 0.540 3.460 22 O -0.232 6.232 23 O -0.253 6.253 24 H 0.096 0.904 25 H 0.078 0.922 26 H 0.035 0.965 27 H 0.104 0.896 28 H 0.065 0.935 29 H 0.161 0.839 30 H 0.193 0.807 31 H 0.480 0.520 32 H 0.259 0.741 33 H 0.230 0.770 34 H 0.122 0.878 35 H 0.135 0.865 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.519 56.129 14.770 58.042 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 -0.213 4.213 2 C -0.176 4.176 3 C -0.156 4.156 4 C 0.106 3.894 5 H 0.308 0.692 6 N -0.664 5.664 7 S 2.777 3.223 8 O -0.907 6.907 9 O -0.860 6.860 10 C -0.747 4.747 11 C -0.039 4.039 12 C -0.081 4.081 13 C -0.115 4.115 14 C 0.384 3.616 15 F -0.283 7.283 16 F -0.608 7.608 17 F -0.574 7.574 18 F -0.573 7.573 19 F -0.595 7.595 20 C -0.070 4.070 21 C 0.340 3.660 22 O -0.117 6.117 23 O -0.140 6.140 24 H 0.115 0.885 25 H 0.097 0.903 26 H 0.054 0.946 27 H 0.122 0.878 28 H 0.084 0.916 29 H 0.179 0.821 30 H 0.210 0.790 31 H 0.328 0.672 32 H 0.275 0.725 33 H 0.246 0.754 34 H 0.140 0.860 35 H 0.153 0.847 Dipole moment (debyes) X Y Z Total from point charges 0.659 57.001 14.450 58.808 hybrid contribution -1.182 -3.426 -1.658 3.985 sum -0.522 53.575 12.792 55.084 Atomic orbital electron populations 1.21858 0.92346 1.02163 1.04908 1.22294 0.97999 0.91398 1.05942 1.23866 0.76922 1.00305 1.14542 1.28585 1.00770 0.68875 0.91196 0.69242 1.58908 1.43856 1.42578 1.21095 1.03227 0.72531 0.72658 0.73934 1.93807 1.80806 1.80561 1.35543 1.93793 1.49973 1.68355 1.73921 1.30692 1.19804 1.13923 1.10235 1.22123 0.91334 1.01988 0.88416 1.22051 0.95366 0.86732 1.03955 1.22362 0.95471 1.02651 0.91017 1.25038 0.91434 0.59596 0.85502 1.99919 1.99959 1.63386 1.65019 1.99898 1.96647 1.92319 1.71896 1.99891 1.81118 1.80981 1.95370 1.99873 1.93092 1.92314 1.72033 1.99885 1.89694 1.98065 1.71843 1.20948 0.94580 0.89155 1.02312 1.22878 0.74045 0.79599 0.89500 1.91503 1.58162 1.28178 1.33875 1.91496 1.60364 1.17338 1.44765 0.88493 0.90308 0.94588 0.87791 0.91614 0.82077 0.78972 0.67221 0.72495 0.75354 0.86001 0.84742 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 162. 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 -0.16 -0.03 9.91 71.98 0.71 0.69 16 2 C -0.14 0.75 5.82 30.60 0.18 0.93 16 3 C -0.12 2.56 4.80 30.59 0.15 2.71 16 4 C 0.24 -4.89 2.63 44.24 0.12 -4.77 16 5 H 0.29 -8.56 7.21 -2.39 -0.02 -8.58 16 6 N -0.90 9.74 4.59 -172.52 -0.79 8.95 16 7 S 2.69 14.25 5.65 -56.49 -0.32 13.93 16 8 O -0.92 -18.26 17.28 -128.00 -2.21 -20.47 16 9 O -0.87 -0.61 17.05 -128.00 -2.18 -2.79 16 10 C -0.66 -12.68 5.82 22.27 0.13 -12.55 16 11 C -0.02 -0.17 8.88 22.27 0.20 0.03 16 12 C -0.06 -1.27 10.05 22.27 0.22 -1.04 16 13 C -0.10 -4.79 8.62 22.27 0.19 -4.60 16 14 C 0.40 26.53 4.82 22.27 0.11 26.63 16 15 F -0.28 -32.82 16.67 44.97 0.75 -32.07 16 16 F -0.61 -65.78 15.32 44.97 0.69 -65.09 16 17 F -0.58 -57.80 15.30 44.97 0.69 -57.11 16 18 F -0.58 -59.35 15.31 44.97 0.69 -58.66 16 19 F -0.60 -63.98 15.32 44.97 0.69 -63.29 16 20 C -0.05 -2.39 8.10 22.27 0.18 -2.21 16 21 C 0.54 -9.62 7.23 71.24 0.52 -9.10 16 22 O -0.23 3.56 18.00 19.04 0.34 3.90 16 23 O -0.25 3.15 17.59 19.06 0.34 3.48 16 24 H 0.10 -0.58 8.14 -2.39 -0.02 -0.60 16 25 H 0.08 -0.20 8.14 -2.39 -0.02 -0.22 16 26 H 0.04 0.44 8.14 -2.39 -0.02 0.43 16 27 H 0.10 -0.61 8.14 -2.39 -0.02 -0.63 16 28 H 0.07 0.10 7.75 -2.39 -0.02 0.08 16 29 H 0.16 -4.26 8.14 -2.39 -0.02 -4.28 16 30 H 0.19 -5.75 8.14 -2.39 -0.02 -5.77 16 31 H 0.48 -7.83 8.84 -96.74 -0.85 -8.68 16 32 H 0.26 -3.16 7.62 -2.91 -0.02 -3.19 16 33 H 0.23 1.37 8.06 -2.91 -0.02 1.34 16 34 H 0.12 7.29 7.40 -2.91 -0.02 7.27 16 35 H 0.13 7.56 6.96 -2.91 -0.02 7.54 16 Total: -1.00 -288.07 337.44 0.28 -287.79 By element: Atomic # 1 Polarization: -14.17 SS G_CDS: -1.09 Total: -15.27 kcal Atomic # 6 Polarization: -6.00 SS G_CDS: 2.70 Total: -3.30 kcal Atomic # 7 Polarization: 9.74 SS G_CDS: -0.79 Total: 8.95 kcal Atomic # 8 Polarization: -12.16 SS G_CDS: -3.72 Total: -15.88 kcal Atomic # 9 Polarization: -279.74 SS G_CDS: 3.50 Total: -276.23 kcal Atomic # 16 Polarization: 14.25 SS G_CDS: -0.32 Total: 13.93 kcal Total: -288.07 0.28 -287.79 kcal The number of atoms in the molecule is 35 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. REAL300008038291.mol2 36 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 472.263 kcal (2) G-P(sol) polarization free energy of solvation -288.073 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 184.190 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.282 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -287.791 kcal (6) G-S(sol) free energy of system = (1) + (5) 184.472 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 7.18 seconds