Wall clock time and date at job start Mon Jan 13 2020 20:27:54 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 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 1.53002 * 119.53880 * 220.70877 * 4 2 1 6 6 C 1.53000 * 60.55493 * 248.22639 * 5 4 2 7 7 C 1.54387 * 118.12439 * 268.45745 * 6 5 4 8 8 N 1.48147 * 104.61753 * 87.19115 * 7 6 5 9 9 S 1.65604 * 127.84140 * 140.41496 * 8 7 6 10 10 O 1.42097 * 106.40335 * 203.51143 * 9 8 7 11 11 O 1.42101 * 106.40038 * 336.43855 * 9 8 7 12 12 C 1.76207 * 107.21644 * 89.97512 * 9 8 7 13 13 C 1.38235 * 119.99683 * 270.27417 * 12 9 8 14 14 C 1.38234 * 119.99951 * 180.02562 * 13 12 9 15 15 C 1.38241 * 119.99582 * 359.97438 * 14 13 12 16 Xx 1.81003 * 119.99779 * 179.97438 * 15 14 13 17 16 F 9.11920 * 114.44677 * 156.03492 * 7 1 2 18 17 F 1.61004 * 90.00228 * 134.99810 * 16 15 14 19 18 F 1.61006 * 90.00125 * 314.99813 * 16 15 14 20 19 F 1.61006 * 90.00091 * 224.99872 * 16 15 14 21 20 F 1.60996 * 90.00280 * 44.99943 * 16 15 14 22 21 C 1.38226 * 120.00272 * 359.95319 * 15 14 13 23 22 C 1.38230 * 119.99835 * 90.00135 * 12 9 8 24 23 C 1.47255 * 104.77523 * 321.14397 * 8 7 6 25 24 H 1.08994 * 117.44716 * 355.87441 * 5 4 2 26 25 H 1.09004 * 117.44466 * 140.58078 * 5 4 2 27 26 H 1.09005 * 119.54035 * 111.76750 * 6 5 4 28 27 H 1.09005 * 110.41160 * 205.97482 * 7 6 5 29 28 H 1.09005 * 110.40931 * 328.40759 * 7 6 5 30 29 H 1.07997 * 120.00236 * 359.97438 * 13 12 9 31 30 H 1.07996 * 120.00715 * 179.97438 * 14 13 12 32 31 H 1.08006 * 120.00601 * 180.02562 * 22 15 14 33 32 H 1.08001 * 120.00095 * 0.20822 * 23 12 9 34 33 H 1.08996 * 110.41138 * 280.79944 * 24 8 7 35 34 H 1.09003 * 110.40461 * 158.37215 * 24 8 7 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 3.2239 -1.4495 0.8750 6 6 3.3628 -1.4448 -0.6486 7 6 3.3209 -2.7997 -1.3875 8 7 1.8811 -3.0466 -1.6343 9 16 1.1782 -3.6897 -2.9888 10 8 -0.1675 -3.2335 -2.9976 11 8 2.0842 -3.4589 -4.0590 12 6 1.1101 -5.4358 -2.7622 13 6 2.1644 -6.2281 -3.1766 14 6 2.1108 -7.5979 -2.9994 15 6 1.0032 -8.1754 -2.4072 16 9 0.8710 -11.5645 -1.9677 17 9 0.3928 -9.7543 -0.6742 18 9 1.4726 -10.1842 -3.6773 19 9 -0.5829 -9.9798 -2.7192 20 9 2.4481 -9.9587 -1.6323 21 6 -0.0504 -7.3830 -1.9915 22 6 0.0050 -6.0126 -2.1650 23 6 1.2049 -2.5769 -0.4134 24 1 3.5664 -0.5659 1.4134 25 1 3.3710 -2.3989 1.3899 26 1 3.8532 -0.6050 -1.1410 27 1 3.8626 -2.7351 -2.3311 28 1 3.7396 -3.5874 -0.7610 29 1 3.0295 -5.7769 -3.6396 30 1 2.9342 -8.2171 -3.3234 31 1 -0.9156 -7.8341 -1.5285 32 1 -0.8182 -5.3935 -1.8404 33 1 1.2877 -3.3220 0.3777 34 1 0.1577 -2.3557 -0.6202 RHF calculation, no. of doubly occupied orbitals= 65 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300008278700.mol2 35 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 20:27:54 Heat of formation + Delta-G solvation = 251.903596 kcal Electronic energy + Delta-G solvation = -32751.556067 eV Core-core repulsion = 26981.355963 eV Total energy + Delta-G solvation = -5770.200104 eV No. of doubly occupied orbitals = 65 Molecular weight (most abundant/longest-lived isotopes) = 360.051 amu Computer time = 26.44 seconds Orbital eigenvalues (eV) -43.30398 -43.18097 -43.06781 -43.00271 -42.76383 -40.65764 -39.58332 -37.60550 -36.44674 -36.17734 -33.21152 -32.66334 -32.33343 -32.17897 -28.31641 -24.97252 -24.26949 -23.88129 -21.97534 -20.54422 -19.85364 -18.54391 -17.92680 -17.14597 -16.89871 -16.13644 -15.79908 -15.57016 -15.19420 -14.99839 -14.78874 -14.56285 -14.08836 -13.96279 -13.70258 -13.54153 -13.44889 -13.27780 -13.19036 -13.07503 -13.01658 -12.99029 -12.94865 -12.76772 -12.74916 -12.58307 -12.51462 -12.50962 -12.44403 -12.34567 -11.96148 -11.79631 -11.39620 -11.31356 -11.03650 -10.87629 -10.83364 -10.56180 -10.32424 -9.95787 -9.37431 -9.01552 -7.75155 -7.63928 -7.25823 -4.24454 -3.74266 -2.86095 -0.83532 -0.23886 -0.11838 1.86989 2.66449 2.99296 3.21482 3.35193 3.38273 3.80205 3.83356 4.25755 4.27321 4.29652 4.56699 4.63235 4.76892 4.86709 5.02398 5.13511 5.25370 5.38940 5.50053 5.66631 5.68095 5.97094 5.98733 6.15775 6.28208 6.41153 6.60367 6.69260 6.86579 10.42456 10.82861 Molecular weight = 360.05amu Principal moments of inertia in cm(-1) A = 0.018848 B = 0.002927 C = 0.002882 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1485.190374 B = 9564.497399 C = 9712.403282 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.684 6.684 2 C 0.530 3.470 3 O -0.689 6.689 4 C -0.196 4.196 5 C -0.115 4.115 6 C -0.170 4.170 7 C 0.148 3.852 8 N -1.006 6.006 9 S 2.708 3.292 10 O -0.923 6.923 11 O -0.937 6.937 12 C -0.674 4.674 13 C 0.036 3.964 14 C -0.131 4.131 15 C 0.419 3.581 16 F -0.128 7.128 17 F -0.166 7.166 18 F -0.172 7.172 19 F -0.169 7.169 20 F -0.170 7.170 21 C -0.130 4.130 22 C 0.039 3.961 23 C 0.157 3.843 24 H 0.105 0.895 25 H 0.085 0.915 26 H 0.122 0.878 27 H 0.089 0.911 28 H 0.073 0.927 29 H 0.194 0.806 30 H 0.193 0.807 31 H 0.194 0.806 32 H 0.197 0.803 33 H 0.064 0.936 34 H 0.106 0.894 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 4.687 -16.483 -5.274 17.929 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 -0.600 6.600 2 C 0.363 3.637 3 O -0.605 6.605 4 C -0.201 4.201 5 C -0.152 4.152 6 C -0.190 4.190 7 C 0.024 3.976 8 N -0.846 5.846 9 S 2.793 3.207 10 O -0.913 6.913 11 O -0.927 6.927 12 C -0.753 4.753 13 C 0.018 3.982 14 C -0.149 4.149 15 C 0.413 3.587 16 F -0.128 7.128 17 F -0.164 7.164 18 F -0.170 7.170 19 F -0.167 7.167 20 F -0.168 7.168 21 C -0.148 4.148 22 C 0.021 3.979 23 C 0.034 3.966 24 H 0.123 0.877 25 H 0.103 0.897 26 H 0.140 0.860 27 H 0.107 0.893 28 H 0.091 0.909 29 H 0.211 0.789 30 H 0.210 0.790 31 H 0.211 0.789 32 H 0.214 0.786 33 H 0.082 0.918 34 H 0.124 0.876 Dipole moment (debyes) X Y Z Total from point charges 4.101 -15.792 -6.127 17.428 hybrid contribution 0.258 -2.590 0.551 2.661 sum 4.359 -18.382 -5.576 19.697 Atomic orbital electron populations 1.90644 1.17344 1.89818 1.62164 1.17182 0.85824 0.84298 0.76351 1.90646 1.74118 1.33148 1.62571 1.24904 0.89583 1.01045 1.04599 1.22796 0.98916 1.02369 0.91153 1.23439 1.03002 0.97654 0.94939 1.21630 0.79303 0.96163 1.00473 1.59265 1.17206 1.74261 1.33890 1.02013 0.73966 0.72327 0.72406 1.93670 1.34522 1.77610 1.85517 1.93611 1.65298 1.83470 1.50351 1.32422 1.01267 1.31349 1.10257 1.21301 0.98107 0.86615 0.92206 1.22075 0.98985 0.93578 1.00275 1.27192 0.96642 0.33913 1.00976 2.00000 1.83860 1.96790 1.32162 1.99921 1.97726 1.88633 1.30126 1.99922 1.98117 1.97352 1.21652 1.99922 1.64483 1.97103 1.55212 1.99921 1.63241 1.90823 1.62813 1.22116 1.00399 0.89891 1.02362 1.21386 0.97276 0.88663 0.90579 1.21363 0.98266 0.93636 0.83364 0.87665 0.89672 0.86003 0.89257 0.90931 0.78930 0.78964 0.78858 0.78636 0.91827 0.87557 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 576. 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 -0.68 -22.87 17.10 -20.23 -0.35 -23.22 16 2 C 0.53 16.11 7.86 36.00 0.28 16.39 16 3 O -0.69 -23.10 17.78 -20.23 -0.36 -23.46 16 4 C -0.20 -4.24 2.90 -154.26 -0.45 -4.69 16 5 C -0.11 -1.97 9.81 -26.73 -0.26 -2.23 16 6 C -0.17 -2.91 6.92 -89.22 -0.62 -3.53 16 7 C 0.15 1.81 7.02 -2.41 -0.02 1.79 16 8 N -1.01 -13.60 3.70 -110.96 -0.41 -14.01 16 9 S 2.71 31.78 6.02 -107.50 -0.65 31.13 16 10 O -0.92 -14.02 16.59 -57.17 -0.95 -14.97 16 11 O -0.94 -12.19 16.69 -57.17 -0.95 -13.14 16 12 C -0.67 -4.76 5.97 -39.59 -0.24 -4.99 16 13 C 0.04 0.18 9.52 -39.58 -0.38 -0.19 16 14 C -0.13 -0.76 8.62 -39.58 -0.34 -1.11 16 15 C 0.42 3.53 4.82 -39.59 -0.19 3.34 16 16 F -0.13 -2.27 16.66 2.25 0.04 -2.23 16 17 F -0.17 -2.37 15.31 2.25 0.03 -2.34 16 18 F -0.17 -2.43 15.32 2.25 0.03 -2.40 16 19 F -0.17 -2.42 15.32 2.25 0.03 -2.38 16 20 F -0.17 -2.39 15.31 2.25 0.03 -2.36 16 21 C -0.13 -0.82 8.62 -39.58 -0.34 -1.16 16 22 C 0.04 0.23 9.52 -39.58 -0.38 -0.14 16 23 C 0.16 2.66 6.69 -2.90 -0.02 2.64 16 24 H 0.11 1.94 8.14 -51.93 -0.42 1.52 16 25 H 0.08 1.13 8.14 -51.93 -0.42 0.71 16 26 H 0.12 2.24 8.14 -51.93 -0.42 1.81 16 27 H 0.09 0.93 7.73 -51.93 -0.40 0.52 16 28 H 0.07 0.64 8.14 -51.93 -0.42 0.22 16 29 H 0.19 0.48 7.62 -52.49 -0.40 0.08 16 30 H 0.19 0.83 7.40 -52.49 -0.39 0.44 16 31 H 0.19 0.97 7.40 -52.48 -0.39 0.58 16 32 H 0.20 0.83 7.62 -52.49 -0.40 0.43 16 33 H 0.06 0.83 8.14 -51.93 -0.42 0.41 16 34 H 0.11 2.04 6.91 -51.93 -0.36 1.69 16 LS Contribution 329.44 15.07 4.96 4.96 Total: -1.00 -43.97 329.44 -5.92 -49.89 By element: Atomic # 1 Polarization: 12.86 SS G_CDS: -4.45 Total: 8.41 kcal Atomic # 6 Polarization: 9.05 SS G_CDS: -2.94 Total: 6.11 kcal Atomic # 7 Polarization: -13.60 SS G_CDS: -0.41 Total: -14.01 kcal Atomic # 8 Polarization: -72.18 SS G_CDS: -2.61 Total: -74.78 kcal Atomic # 9 Polarization: -11.89 SS G_CDS: 0.18 Total: -11.71 kcal Atomic # 16 Polarization: 31.78 SS G_CDS: -0.65 Total: 31.13 kcal Total LS contribution 4.96 Total: 4.96 kcal Total: -43.97 -5.92 -49.89 kcal The number of atoms in the molecule is 34 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. REAL300008278700.mol2 35 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 301.794 kcal (2) G-P(sol) polarization free energy of solvation -43.971 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 257.823 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.920 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.891 kcal (6) G-S(sol) free energy of system = (1) + (5) 251.904 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 26.44 seconds