Wall clock time and date at job start Thu Jan 16 2020 20:29:30 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 1.21923 * 1 3 3 O 1.21924 * 119.99531 * 2 1 4 4 C 1.50693 * 120.00508 * 179.73053 * 2 1 3 5 5 H 1.09007 * 115.54451 * 295.58011 * 4 2 1 6 6 C 1.53002 * 117.50398 * 81.24961 * 4 2 1 7 7 C 1.52996 * 117.50575 * 149.91403 * 4 2 1 8 8 H 1.08999 * 117.51160 * 145.01248 * 7 4 2 9 9 C 1.53005 * 117.51862 * 359.96966 * 7 4 2 10 10 N 1.46505 * 109.47134 * 175.00216 * 9 7 4 11 11 S 1.65599 * 120.00036 * 164.99945 * 10 9 7 12 12 O 1.42100 * 106.40233 * 178.53596 * 11 10 9 13 13 O 1.42098 * 106.40422 * 311.45661 * 11 10 9 14 14 C 1.76205 * 107.21689 * 64.99899 * 11 10 9 15 15 C 1.38236 * 119.99757 * 270.27144 * 14 11 10 16 16 C 1.38226 * 119.99918 * 180.02562 * 15 14 11 17 17 C 1.38231 * 120.00355 * 359.97282 * 16 15 14 18 Xx 1.81000 * 120.00315 * 179.97438 * 17 16 15 19 18 F 9.46312 * 124.05054 * 7.53637 * 2 1 3 20 19 F 1.61004 * 89.99866 * 135.00336 * 18 17 16 21 20 F 1.60996 * 90.00311 * 315.00467 * 18 17 16 22 21 F 1.61002 * 90.00222 * 225.00121 * 18 17 16 23 22 F 1.60997 * 89.99988 * 45.00533 * 18 17 16 24 23 C 1.38240 * 119.99722 * 359.96264 * 17 16 15 25 24 C 1.38231 * 120.00072 * 89.99982 * 14 11 10 26 25 H 1.08998 * 117.50121 * 214.98304 * 6 4 2 27 26 H 1.08996 * 117.49218 * 0.02562 * 6 4 2 28 27 H 1.09005 * 109.47009 * 295.00008 * 9 7 4 29 28 H 1.08998 * 109.47176 * 54.99648 * 9 7 4 30 29 H 0.97004 * 119.99532 * 344.99632 * 10 9 7 31 30 H 1.08002 * 120.00267 * 359.97438 * 15 14 11 32 31 H 1.08008 * 119.99963 * 179.97438 * 16 15 14 33 32 H 1.07998 * 119.99886 * 180.02562 * 24 17 16 34 33 H 1.08000 * 120.00116 * 0.20459 * 25 14 11 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 1 1.8401 -1.9202 0.8962 6 6 2.1474 -2.0264 -1.3318 7 6 3.3430 -1.3329 -0.6740 8 1 4.1118 -1.9666 -0.2319 9 6 3.8435 -0.0340 -1.3092 10 7 5.2105 -0.2256 -1.8001 11 16 5.8734 0.8681 -2.8522 12 8 7.1995 0.4262 -3.1076 13 8 4.9112 1.0725 -3.8776 14 6 6.0162 2.3990 -1.9916 15 6 4.9740 3.3067 -2.0181 16 6 5.0862 4.5079 -1.3435 17 6 6.2405 4.8013 -0.6417 18 9 6.5179 7.7729 1.0283 19 9 6.9881 5.6010 1.5192 20 9 5.7874 7.1480 -1.0368 21 9 7.8759 6.5634 -0.3435 22 9 4.8996 6.1856 0.8259 23 6 7.2822 3.8930 -0.6140 24 6 7.1683 2.6900 -1.2852 25 1 2.1299 -3.1162 -1.3220 26 1 1.7175 -1.5568 -2.2165 27 1 3.1935 0.2377 -2.1410 28 1 3.8329 0.7621 -0.5649 29 1 5.7273 -0.9931 -1.5089 30 1 4.0723 3.0777 -2.5667 31 1 4.2720 5.2173 -1.3646 32 1 8.1839 4.1221 -0.0654 33 1 7.9822 1.9804 -1.2636 RHF calculation, no. of doubly occupied orbitals= 63 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 REAL300017362310.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 20:29:30 Heat of formation + Delta-G solvation = 228.903708 kcal Electronic energy + Delta-G solvation = -31164.473092 eV Core-core repulsion = 25521.501778 eV Total energy + Delta-G solvation = -5642.971314 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 348.051 amu Computer time = 20.79 seconds Orbital eigenvalues (eV) -43.65801 -41.67773 -40.64979 -40.15607 -40.10500 -40.06430 -40.04048 -39.88860 -38.67481 -38.52588 -37.14517 -36.10474 -32.54869 -32.17852 -28.52674 -26.73714 -24.09633 -23.93711 -23.15620 -22.12146 -20.91732 -19.56221 -19.35144 -18.82178 -18.69819 -18.18375 -17.37549 -16.84209 -16.53091 -16.27611 -15.86939 -15.69220 -15.33891 -14.90280 -14.63819 -14.45085 -13.87030 -13.74340 -13.36817 -13.30650 -13.28934 -13.04602 -12.70368 -12.64822 -12.59612 -12.30064 -12.16339 -12.11528 -11.33077 -11.06945 -10.98777 -10.80736 -10.67799 -10.57127 -10.51421 -10.31769 -10.08311 -10.01157 -9.80242 -9.68210 -9.30900 -8.68293 -8.56319 -5.74960 -2.83838 -1.15235 -0.91355 -0.53510 -0.15847 -0.09555 0.99481 1.26862 1.64485 2.05162 2.14373 2.30240 2.49701 2.69710 3.01308 3.33546 3.48252 3.58641 3.68560 3.76050 3.80021 3.85497 4.06806 4.26730 4.30463 4.31976 4.40941 4.55475 4.56168 4.59878 4.64395 4.74950 5.34553 5.46843 5.80914 Molecular weight = 348.05amu Principal moments of inertia in cm(-1) A = 0.011910 B = 0.003979 C = 0.003272 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2350.465886 B = 7035.223813 C = 8555.855785 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.283 6.283 2 C 0.531 3.469 3 O -0.211 6.211 4 C -0.053 4.053 5 H 0.268 0.732 6 C -0.033 4.033 7 C -0.066 4.066 8 H 0.230 0.770 9 C 0.083 3.917 10 N -1.042 6.042 11 S 2.752 3.248 12 O -0.949 6.949 13 O -0.939 6.939 14 C -0.715 4.715 15 C 0.036 3.964 16 C -0.182 4.182 17 C 0.470 3.530 18 F -0.278 7.278 19 F -0.587 7.587 20 F -0.598 7.598 21 F -0.595 7.595 22 F -0.589 7.589 23 C -0.185 4.185 24 C 0.041 3.959 25 H 0.212 0.788 26 H 0.183 0.817 27 H 0.166 0.834 28 H 0.180 0.820 29 H 0.455 0.545 30 H 0.227 0.773 31 H 0.129 0.871 32 H 0.123 0.877 33 H 0.218 0.782 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -25.974 -67.736 -12.224 73.568 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 -0.183 6.183 2 C 0.346 3.654 3 O -0.110 6.110 4 C -0.074 4.074 5 H 0.284 0.716 6 C -0.069 4.069 7 C -0.088 4.088 8 H 0.246 0.754 9 C -0.041 4.041 10 N -0.813 5.813 11 S 2.833 3.167 12 O -0.939 6.939 13 O -0.928 6.928 14 C -0.794 4.794 15 C 0.018 3.982 16 C -0.201 4.201 17 C 0.460 3.540 18 F -0.278 7.278 19 F -0.585 7.585 20 F -0.594 7.594 21 F -0.592 7.592 22 F -0.587 7.587 23 C -0.204 4.204 24 C 0.023 3.977 25 H 0.229 0.771 26 H 0.200 0.800 27 H 0.183 0.817 28 H 0.193 0.807 29 H 0.298 0.702 30 H 0.244 0.756 31 H 0.147 0.853 32 H 0.141 0.859 33 H 0.235 0.765 Dipole moment (debyes) X Y Z Total from point charges -26.178 -67.143 -13.070 73.241 hybrid contribution 0.621 3.711 2.353 4.438 sum -25.557 -63.432 -10.717 69.221 Atomic orbital electron populations 1.91531 1.06274 1.58944 1.61519 1.21950 0.87055 0.84540 0.71860 1.91498 1.50756 0.99954 1.68833 1.28830 0.88344 0.79331 1.10883 0.71640 1.26258 0.79831 1.07764 0.93093 1.25444 0.95037 0.92791 0.95489 0.75378 1.23371 0.83931 0.94308 1.02501 1.55643 1.23222 1.39515 1.62874 1.00944 0.73030 0.70631 0.72111 1.93652 1.37724 1.79735 1.82745 1.93634 1.62522 1.85221 1.51438 1.31846 1.01063 1.26302 1.20142 1.21374 1.00239 0.85797 0.90827 1.21904 0.97714 1.00898 0.99578 1.25723 0.94813 0.54186 0.79292 1.99917 1.99612 1.28855 1.99405 1.99874 1.96014 1.71971 1.90634 1.99884 1.95069 1.79222 1.85205 1.99894 1.69650 1.90049 1.99639 1.99893 1.86997 1.80885 1.90928 1.21827 0.99622 0.93957 1.05018 1.21268 0.98070 0.90576 0.87771 0.77113 0.80003 0.81703 0.80691 0.70190 0.75629 0.85273 0.85867 0.76550 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 284. 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 -0.28 3.03 18.00 19.05 0.34 3.37 16 2 C 0.53 -9.79 7.50 71.23 0.53 -9.25 16 3 O -0.21 1.81 14.92 19.04 0.28 2.09 16 4 C -0.05 1.83 6.25 -11.54 -0.07 1.75 16 5 H 0.27 -11.35 8.14 -2.38 -0.02 -11.37 16 6 C -0.03 1.29 9.88 30.62 0.30 1.60 16 7 C -0.07 2.27 5.90 -10.77 -0.06 2.21 16 8 H 0.23 -9.54 7.98 -2.39 -0.02 -9.56 16 9 C 0.08 -1.69 5.07 86.38 0.44 -1.25 16 10 N -1.04 14.79 6.00 -187.47 -1.12 13.66 16 11 S 2.75 12.25 5.74 -56.49 -0.32 11.93 16 12 O -0.95 -10.51 17.28 -128.00 -2.21 -12.73 16 13 O -0.94 -6.43 16.76 -128.00 -2.15 -8.57 16 14 C -0.72 -15.94 5.95 22.27 0.13 -15.81 16 15 C 0.04 1.06 9.52 22.27 0.21 1.27 16 16 C -0.18 -10.53 8.62 22.27 0.19 -10.33 16 17 C 0.47 36.03 4.82 22.27 0.11 36.14 16 18 F -0.28 -33.63 16.66 44.97 0.75 -32.88 16 19 F -0.59 -64.87 15.31 44.97 0.69 -64.19 16 20 F -0.60 -67.39 15.32 44.97 0.69 -66.70 16 21 F -0.59 -67.40 15.32 44.97 0.69 -66.71 16 22 F -0.59 -64.42 15.31 44.97 0.69 -63.73 16 23 C -0.19 -11.11 8.62 22.27 0.19 -10.92 16 24 C 0.04 1.36 9.52 22.27 0.21 1.57 16 25 H 0.21 -9.72 8.14 -2.39 -0.02 -9.74 16 26 H 0.18 -7.22 8.03 -2.39 -0.02 -7.24 16 27 H 0.17 -4.01 7.49 -2.38 -0.02 -4.03 16 28 H 0.18 -2.88 6.42 -2.39 -0.02 -2.90 16 29 H 0.45 -10.10 8.54 -96.74 -0.83 -10.93 16 30 H 0.23 3.13 7.62 -2.91 -0.02 3.11 16 31 H 0.13 8.48 7.40 -2.91 -0.02 8.46 16 32 H 0.12 8.47 7.40 -2.91 -0.02 8.45 16 33 H 0.22 4.31 7.62 -2.91 -0.02 4.29 16 Total: -1.00 -318.43 323.03 -0.51 -318.95 By element: Atomic # 1 Polarization: -30.44 SS G_CDS: -1.02 Total: -31.46 kcal Atomic # 6 Polarization: -5.21 SS G_CDS: 2.19 Total: -3.03 kcal Atomic # 7 Polarization: 14.79 SS G_CDS: -1.12 Total: 13.66 kcal Atomic # 8 Polarization: -12.10 SS G_CDS: -3.73 Total: -15.83 kcal Atomic # 9 Polarization: -297.72 SS G_CDS: 3.50 Total: -294.21 kcal Atomic # 16 Polarization: 12.25 SS G_CDS: -0.32 Total: 11.93 kcal Total: -318.43 -0.51 -318.95 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. REAL300017362310.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 547.850 kcal (2) G-P(sol) polarization free energy of solvation -318.434 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 229.416 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -0.513 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -318.947 kcal (6) G-S(sol) free energy of system = (1) + (5) 228.904 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 20.79 seconds