Wall clock time and date at job start Wed Jan 15 2020 11:20:57 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 * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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 1.50695 * 109.46942 * 185.00287 * 3 2 1 5 5 O 1.21923 * 120.00417 * 359.97438 * 4 3 2 6 6 O 1.21929 * 120.00068 * 180.02562 * 4 3 2 7 7 N 1.46500 * 109.47249 * 120.00510 * 2 1 3 8 8 S 1.65601 * 120.00250 * 94.99822 * 7 2 1 9 9 O 1.42102 * 106.40176 * 178.54141 * 8 7 2 10 10 O 1.42098 * 106.40126 * 311.45877 * 8 7 2 11 11 C 1.76200 * 107.21823 * 64.99885 * 8 7 2 12 12 C 1.38234 * 119.99793 * 270.27566 * 11 8 7 13 13 C 1.38239 * 119.99834 * 179.97438 * 12 11 8 14 14 C 1.38236 * 119.99621 * 359.97438 * 13 12 11 15 Xx 1.81000 * 119.99484 * 179.97438 * 14 13 12 16 15 F 8.57701 * 145.97371 * 231.77273 * 2 1 3 17 16 F 1.61008 * 89.99624 * 135.00191 * 15 14 13 18 17 F 1.60996 * 90.00455 * 314.99939 * 15 14 13 19 18 F 1.60999 * 90.00200 * 224.99648 * 15 14 13 20 19 F 1.61000 * 89.99962 * 45.00240 * 15 14 13 21 20 C 1.38232 * 120.00215 * 359.95640 * 14 13 12 22 21 C 1.38234 * 119.99659 * 90.00056 * 11 8 7 23 22 H 1.09001 * 109.47002 * 299.99574 * 1 2 3 24 23 H 1.08993 * 109.46955 * 60.00011 * 1 2 3 25 24 H 1.09000 * 109.47050 * 179.97438 * 1 2 3 26 25 H 1.09001 * 109.46998 * 239.99868 * 2 1 3 27 26 H 1.08998 * 109.47192 * 305.00392 * 3 2 1 28 27 H 1.08998 * 109.46934 * 65.00238 * 3 2 1 29 28 H 0.97002 * 119.99287 * 275.00133 * 7 2 1 30 29 H 1.08000 * 120.00101 * 359.97338 * 12 11 8 31 30 H 1.08000 * 119.99914 * 179.97438 * 13 12 11 32 31 H 1.08003 * 120.00141 * 180.02562 * 21 14 13 33 32 H 1.07995 * 120.00504 * 0.20323 * 22 11 8 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 3.5419 1.4442 -0.1239 5 8 4.1483 0.3895 -0.2042 6 8 4.1508 2.5004 -0.1429 7 7 2.0184 -0.6907 1.1961 8 16 2.4123 -2.2975 1.1217 9 8 2.8777 -2.6569 2.4153 10 8 1.3247 -2.9478 0.4786 11 6 3.7928 -2.4464 0.0370 12 6 3.5904 -2.6385 -1.3169 13 6 4.6735 -2.7548 -2.1680 14 6 5.9589 -2.6785 -1.6652 15 9 8.6385 -2.9698 -3.7703 16 9 8.0802 -1.5762 -2.0568 17 9 6.6740 -4.0867 -3.5021 18 9 8.0888 -3.8304 -1.7366 19 9 6.6653 -1.8324 -3.8223 20 6 6.1612 -2.4850 -0.3115 21 6 5.0782 -2.3655 0.5391 22 1 -0.3633 0.5138 0.8900 23 1 -0.3633 0.5138 -0.8899 24 1 -0.3633 -1.0277 -0.0005 25 1 1.8934 -0.5139 -0.8900 26 1 1.6054 1.9815 -0.8417 27 1 1.7517 1.9297 0.9314 28 1 2.1110 -0.2068 2.0317 29 1 2.5861 -2.6977 -1.7098 30 1 4.5154 -2.9053 -3.2257 31 1 7.1655 -2.4249 0.0813 32 1 5.2363 -2.2142 1.5967 RHF calculation, no. of doubly occupied orbitals= 61 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300010768993.mol2 33 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 11:20:57 Heat of formation + Delta-G solvation = 195.773679 kcal Electronic energy + Delta-G solvation = -30864.832627 eV Core-core repulsion = 25348.650827 eV Total energy + Delta-G solvation = -5516.181799 eV No. of doubly occupied orbitals = 61 Molecular weight (most abundant/longest-lived isotopes) = 336.051 amu Computer time = 13.42 seconds Orbital eigenvalues (eV) -42.78646 -42.66870 -42.51289 -42.44404 -42.14603 -39.88716 -37.86441 -37.26648 -35.94056 -35.60773 -32.31898 -31.93051 -31.61245 -30.27365 -27.09301 -23.60441 -23.28844 -21.41097 -19.76900 -18.40816 -18.08447 -17.39130 -16.41092 -15.72486 -15.48158 -15.15785 -14.68290 -14.41499 -14.28696 -14.09271 -13.82125 -13.55805 -13.30939 -13.16159 -13.01018 -12.87557 -12.81981 -12.69741 -12.54162 -12.48783 -12.42408 -12.37819 -12.17585 -12.15852 -12.11342 -12.00996 -11.97743 -11.88722 -11.56935 -11.33378 -10.84027 -10.73870 -10.46184 -10.29710 -10.12743 -9.78071 -9.74560 -9.34966 -7.79338 -7.68996 -7.22838 -3.69081 -3.20213 -2.17234 -0.05420 0.44756 0.56743 2.62118 3.01324 3.70693 3.75605 3.90636 4.07895 4.53240 4.72881 4.90856 5.02824 5.09499 5.23782 5.25568 5.29925 5.43537 5.51488 5.56287 5.78417 5.86945 6.06821 6.21482 6.28776 6.54764 6.73457 6.80214 7.20526 10.38555 10.75225 Molecular weight = 336.05amu Principal moments of inertia in cm(-1) A = 0.015088 B = 0.005062 C = 0.004439 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1855.346474 B = 5529.854418 C = 6306.368191 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.173 4.173 2 C 0.173 3.827 3 C -0.197 4.197 4 C 0.493 3.507 5 O -0.695 6.695 6 O -0.700 6.700 7 N -1.079 6.079 8 S 2.707 3.293 9 O -0.959 6.959 10 O -0.953 6.953 11 C -0.635 4.635 12 C 0.040 3.960 13 C -0.131 4.131 14 C 0.424 3.576 15 F -0.154 7.154 16 F -0.142 7.142 17 F -0.187 7.187 18 F -0.185 7.185 19 F -0.154 7.154 20 C -0.124 4.124 21 C 0.069 3.931 22 H 0.058 0.942 23 H 0.064 0.936 24 H 0.065 0.935 25 H 0.080 0.920 26 H 0.071 0.929 27 H 0.066 0.934 28 H 0.418 0.582 29 H 0.184 0.816 30 H 0.185 0.815 31 H 0.186 0.814 32 H 0.185 0.815 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -7.773 -8.950 2.843 12.190 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 -0.232 4.232 2 C 0.066 3.934 3 C -0.238 4.238 4 C 0.329 3.671 5 O -0.612 6.612 6 O -0.616 6.616 7 N -0.839 5.839 8 S 2.792 3.208 9 O -0.949 6.949 10 O -0.943 6.943 11 C -0.717 4.717 12 C 0.021 3.979 13 C -0.149 4.149 14 C 0.418 3.582 15 F -0.154 7.154 16 F -0.141 7.141 17 F -0.185 7.185 18 F -0.183 7.183 19 F -0.153 7.153 20 C -0.142 4.142 21 C 0.050 3.950 22 H 0.077 0.923 23 H 0.083 0.917 24 H 0.084 0.916 25 H 0.098 0.902 26 H 0.090 0.910 27 H 0.084 0.916 28 H 0.253 0.747 29 H 0.201 0.799 30 H 0.202 0.798 31 H 0.203 0.797 32 H 0.202 0.798 Dipole moment (debyes) X Y Z Total from point charges -7.792 -9.721 3.059 12.829 hybrid contribution 1.516 0.772 -1.150 2.053 sum -6.277 -8.949 1.909 11.096 Atomic orbital electron populations 1.22401 0.95882 1.02625 1.02274 1.20522 0.92074 0.95143 0.85682 1.23057 1.05108 0.93708 1.01915 1.18149 0.86066 0.86419 0.76474 1.90509 1.70739 1.37351 1.62620 1.90680 1.70513 1.38095 1.62299 1.55099 1.80011 1.29512 1.19283 1.01744 0.73230 0.72905 0.72954 1.93592 1.82023 1.82370 1.36962 1.93604 1.49712 1.73530 1.77420 1.31560 1.18188 1.11024 1.10960 1.21014 0.96972 0.90603 0.89297 1.21821 0.84494 1.03195 1.05427 1.27183 0.56140 1.03612 0.71262 2.00000 1.99704 1.16391 1.99264 1.99925 1.97411 1.21437 1.95324 1.99918 1.91326 1.29663 1.97616 1.99919 1.97282 1.38099 1.83044 1.99923 1.88613 1.32251 1.94468 1.21869 1.04114 1.01822 0.86411 1.20924 0.86546 0.87949 0.99567 0.92332 0.91669 0.91598 0.90172 0.91029 0.91570 0.74656 0.79880 0.79757 0.79725 0.79823 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 359. 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 -0.17 -2.09 9.52 37.16 0.35 -1.74 16 2 C 0.17 2.61 2.33 -67.93 -0.16 2.46 16 3 C -0.20 -3.80 5.38 -27.89 -0.15 -3.95 16 4 C 0.49 13.05 7.92 36.00 0.28 13.34 16 5 O -0.70 -17.60 13.87 -20.23 -0.28 -17.88 16 6 O -0.70 -22.48 18.00 -20.23 -0.36 -22.84 16 7 N -1.08 -15.23 4.61 -4.89 -0.02 -15.25 16 8 S 2.71 35.95 5.65 -107.50 -0.61 35.34 16 9 O -0.96 -14.03 17.28 -57.17 -0.99 -15.02 16 10 O -0.95 -13.15 16.55 -57.17 -0.95 -14.10 16 11 C -0.64 -8.47 4.28 -39.58 -0.17 -8.64 16 12 C 0.04 0.48 8.88 -39.58 -0.35 0.12 16 13 C -0.13 -1.73 8.62 -39.58 -0.34 -2.07 16 14 C 0.42 6.73 4.82 -39.58 -0.19 6.54 16 15 F -0.15 -3.54 16.66 2.25 0.04 -3.50 16 16 F -0.14 -3.08 15.31 2.25 0.03 -3.04 16 17 F -0.19 -3.62 15.31 2.25 0.03 -3.58 16 18 F -0.19 -3.62 15.31 2.25 0.03 -3.59 16 19 F -0.15 -3.25 15.32 2.25 0.03 -3.22 16 20 C -0.12 -1.75 8.62 -39.58 -0.34 -2.09 16 21 C 0.07 0.90 8.79 -39.58 -0.35 0.56 16 22 H 0.06 0.66 8.14 -51.93 -0.42 0.23 16 23 H 0.06 0.71 8.14 -51.93 -0.42 0.29 16 24 H 0.06 0.76 7.64 -51.93 -0.40 0.37 16 25 H 0.08 1.19 7.02 -51.93 -0.36 0.83 16 26 H 0.07 1.33 8.14 -51.93 -0.42 0.90 16 27 H 0.07 1.21 8.14 -51.93 -0.42 0.78 16 28 H 0.42 5.44 8.84 -34.48 -0.30 5.14 16 29 H 0.18 1.58 7.62 -52.49 -0.40 1.18 16 30 H 0.19 2.06 7.40 -52.49 -0.39 1.67 16 31 H 0.19 2.29 7.40 -52.48 -0.39 1.91 16 32 H 0.18 1.96 7.62 -52.49 -0.40 1.56 16 LS Contribution 309.13 15.07 4.66 4.66 Total: -1.00 -38.53 309.13 -4.12 -42.65 By element: Atomic # 1 Polarization: 19.19 SS G_CDS: -4.33 Total: 14.85 kcal Atomic # 6 Polarization: 5.94 SS G_CDS: -1.41 Total: 4.53 kcal Atomic # 7 Polarization: -15.23 SS G_CDS: -0.02 Total: -15.25 kcal Atomic # 8 Polarization: -67.27 SS G_CDS: -2.58 Total: -69.85 kcal Atomic # 9 Polarization: -17.11 SS G_CDS: 0.18 Total: -16.94 kcal Atomic # 16 Polarization: 35.95 SS G_CDS: -0.61 Total: 35.34 kcal Total LS contribution 4.66 Total: 4.66 kcal Total: -38.53 -4.12 -42.65 kcal The number of atoms in the molecule is 32 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. REAL300010768993.mol2 33 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 238.425 kcal (2) G-P(sol) polarization free energy of solvation -38.531 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 199.894 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.121 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -42.651 kcal (6) G-S(sol) free energy of system = (1) + (5) 195.774 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 13.42 seconds