Wall clock time and date at job start Tue Jan 14 2020 12:00:38 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 1.52999 * 109.46623 * 2 1 4 4 N 1.46504 * 109.46795 * 174.99907 * 3 2 1 5 5 C 1.34774 * 120.00039 * 180.02562 * 4 3 2 6 6 O 1.21287 * 120.00216 * 0.02562 * 5 4 3 7 7 C 1.50700 * 120.00355 * 179.97438 * 5 4 3 8 8 S 1.80994 * 109.47495 * 179.97438 * 7 5 4 9 9 C 1.76205 * 100.00225 * 180.02562 * 8 7 5 10 10 N 1.30184 * 125.67233 * 0.31041 * 9 8 7 11 11 N 1.40169 * 108.02886 * 179.97438 * 10 9 8 12 12 C 1.34906 * 107.41146 * 359.97438 * 11 10 9 13 13 O 1.21829 * 126.21423 * 179.97438 * 12 11 10 14 14 N 1.34787 * 107.57436 * 359.73153 * 12 11 10 15 15 N 1.46496 * 109.46995 * 120.00063 * 2 1 3 16 16 C 1.34779 * 119.99965 * 85.00573 * 15 2 1 17 17 O 1.21276 * 120.00091 * 359.97438 * 16 15 2 18 18 C 1.50698 * 119.99670 * 179.97438 * 16 15 2 19 Xx 1.81008 * 109.46889 * 179.97438 * 18 16 15 20 19 F 6.49537 * 100.95711 * 163.31842 * 2 1 3 21 20 F 1.61000 * 89.99602 * 45.00153 * 19 18 16 22 21 F 1.60998 * 90.00047 * 225.00171 * 19 18 16 23 22 F 1.61004 * 89.99733 * 134.99962 * 19 18 16 24 23 F 1.61005 * 89.99916 * 315.00018 * 19 18 16 25 24 H 1.09001 * 109.47002 * 179.97438 * 1 2 3 26 25 H 1.08993 * 109.46955 * 300.00075 * 1 2 3 27 26 H 1.09000 * 109.47050 * 59.99904 * 1 2 3 28 27 H 1.09001 * 109.46801 * 240.00208 * 2 1 3 29 28 H 1.08997 * 109.47756 * 294.99575 * 3 2 1 30 29 H 1.09001 * 109.47317 * 55.00458 * 3 2 1 31 30 H 0.97002 * 120.00414 * 359.97438 * 4 3 2 32 31 H 1.08999 * 109.47131 * 300.00410 * 7 5 4 33 32 H 1.09005 * 109.46978 * 60.00111 * 7 5 4 34 33 H 0.97007 * 126.29678 * 179.97438 * 11 10 9 35 34 H 0.97003 * 119.99991 * 264.99646 * 15 2 1 36 35 H 1.08999 * 109.47222 * 299.99529 * 18 16 15 37 36 H 1.09005 * 109.47434 * 60.00122 * 18 16 15 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 2.0399 1.4425 0.0000 4 7 3.5000 1.4443 0.1204 5 6 4.1729 2.6118 0.1424 6 8 3.5697 3.6611 0.0630 7 6 5.6748 2.6138 0.2668 8 16 6.2781 4.3202 0.2667 9 6 8.0099 4.0326 0.4179 10 7 8.5819 2.8656 0.4935 11 7 9.9647 3.0665 0.6034 12 6 10.1816 4.3980 0.5887 13 8 11.2640 4.9518 0.6654 14 7 8.9837 5.0041 0.4684 15 7 2.0184 -0.6906 1.1961 16 6 2.1472 -2.0322 1.1943 17 8 1.8584 -2.6678 0.2026 18 6 2.6500 -2.7425 2.4246 19 9 2.7647 -6.1086 1.8305 20 9 3.3898 -4.2483 0.6771 21 9 2.0306 -4.7998 3.5436 22 9 4.1688 -4.5943 2.7884 23 9 1.2516 -4.4538 1.4323 24 1 -0.3633 -1.0277 -0.0005 25 1 -0.3633 0.5138 0.8899 26 1 -0.3633 0.5138 -0.8900 27 1 1.8933 -0.5138 -0.8900 28 1 1.7517 1.9299 -0.9313 29 1 1.6053 1.9815 0.8419 30 1 3.9824 0.6053 0.1851 31 1 5.9628 2.1262 1.1982 32 1 6.1098 2.0750 -0.5750 33 1 10.6414 2.3753 0.6765 34 1 2.2491 -0.1823 1.9894 35 1 3.6493 -2.3824 2.6691 36 1 1.9777 -2.5437 3.2593 RHF calculation, no. of doubly occupied orbitals= 67 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 REAL300024756491.mol2 37 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 12:00:38 Heat of formation + Delta-G solvation = 239.929821 kcal Electronic energy + Delta-G solvation = -32552.495490 eV Core-core repulsion = 26628.594136 eV Total energy + Delta-G solvation = -5923.901354 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 366.080 amu Computer time = 9.96 seconds Orbital eigenvalues (eV) -44.24939 -44.08932 -43.87279 -43.78817 -43.17929 -41.57975 -41.52903 -40.60958 -37.74617 -37.32442 -35.13247 -33.23350 -32.28871 -31.36082 -30.09005 -29.84146 -26.92460 -23.36793 -22.97598 -21.99045 -21.92616 -21.42694 -19.14126 -18.70956 -18.05349 -17.79507 -17.38936 -17.21691 -16.74212 -16.52262 -16.28027 -15.79388 -15.63207 -15.10821 -15.02929 -14.94196 -14.65579 -14.50826 -14.45719 -14.28044 -14.06306 -14.00197 -13.88291 -13.83618 -13.68727 -13.59238 -13.55806 -13.40692 -13.37343 -13.32227 -13.12852 -12.98930 -12.97485 -12.17866 -12.10253 -11.64041 -11.55240 -11.52727 -11.15380 -11.04238 -10.83304 -10.69591 -10.60025 -10.20305 -10.20000 -8.91812 -8.35182 -4.99532 -4.52648 -2.81808 0.36597 0.84982 1.11397 1.25894 1.50078 1.55464 2.09839 2.67050 2.82170 2.88547 3.10970 3.18475 3.49193 3.69425 4.01674 4.12672 4.20610 4.45071 4.50704 4.64110 4.78569 4.81175 4.91422 5.14151 5.26493 5.36430 5.37269 5.89443 5.97116 6.35478 6.40365 6.59321 7.09941 7.74312 7.92436 Molecular weight = 366.08amu Principal moments of inertia in cm(-1) A = 0.011045 B = 0.002217 C = 0.001905 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2534.382508 B =12628.115765 C =14691.741353 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.163 4.163 2 C 0.146 3.854 3 C 0.115 3.885 4 N -0.710 5.710 5 C 0.547 3.453 6 O -0.555 6.555 7 C -0.146 4.146 8 S 0.055 5.945 9 C 0.190 3.810 10 N -0.374 5.374 11 N -0.576 5.576 12 C 0.555 3.445 13 O -0.688 6.688 14 N -0.693 5.693 15 N -0.685 5.685 16 C 0.468 3.532 17 O -0.503 6.503 18 C 0.371 3.629 19 F -0.244 7.244 20 F -0.129 7.129 21 F -0.190 7.190 22 F -0.190 7.190 23 F -0.129 7.129 24 H 0.054 0.946 25 H 0.084 0.916 26 H 0.080 0.920 27 H 0.094 0.906 28 H 0.087 0.913 29 H 0.097 0.903 30 H 0.417 0.583 31 H 0.139 0.861 32 H 0.127 0.873 33 H 0.420 0.580 34 H 0.433 0.567 35 H 0.246 0.754 36 H 0.250 0.750 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -27.322 -13.624 5.976 31.110 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 -0.221 4.221 2 C 0.043 3.957 3 C -0.009 4.009 4 N -0.365 5.365 5 C 0.331 3.669 6 O -0.433 6.433 7 C -0.298 4.298 8 S 0.280 5.720 9 C -0.201 4.201 10 N -0.217 5.217 11 N -0.326 5.326 12 C 0.246 3.754 13 O -0.576 6.576 14 N -0.467 5.467 15 N -0.342 5.342 16 C 0.252 3.748 17 O -0.379 6.379 18 C 0.328 3.672 19 F -0.244 7.244 20 F -0.128 7.128 21 F -0.189 7.189 22 F -0.189 7.189 23 F -0.128 7.128 24 H 0.073 0.927 25 H 0.103 0.897 26 H 0.099 0.901 27 H 0.112 0.888 28 H 0.105 0.895 29 H 0.115 0.885 30 H 0.254 0.746 31 H 0.157 0.843 32 H 0.145 0.855 33 H 0.263 0.737 34 H 0.274 0.726 35 H 0.263 0.737 36 H 0.266 0.734 Dipole moment (debyes) X Y Z Total from point charges -28.198 -12.043 5.122 31.087 hybrid contribution 2.356 -2.495 0.146 3.434 sum -25.842 -14.537 5.269 30.115 Atomic orbital electron populations 1.22126 0.92319 1.02965 1.04715 1.21340 0.95896 0.90723 0.87758 1.21846 0.78804 0.95168 1.05081 1.45642 1.07913 1.08002 1.74917 1.19480 0.87486 0.84268 0.75632 1.90779 1.69952 1.32541 1.50013 1.23638 0.96140 0.99869 1.10140 1.85771 0.85967 1.07453 1.92802 1.26845 1.01729 0.91139 1.00402 1.76818 0.88533 1.20358 1.35942 1.48436 1.05817 1.08299 1.70008 1.19716 0.89621 0.82007 0.84042 1.90640 1.28206 1.71193 1.67544 1.74241 0.97793 1.28193 1.46440 1.45767 1.66221 1.03146 1.19103 1.20618 0.80324 0.84136 0.89766 1.91080 1.47415 1.65000 1.34370 1.32625 1.15474 0.21959 0.97102 2.00000 1.91077 1.95510 1.37794 1.99920 1.96206 1.80582 1.36058 1.99919 1.98741 1.97932 1.22264 1.99919 1.77467 1.97714 1.43789 1.99920 1.80634 1.82209 1.50052 0.92664 0.89681 0.90084 0.88819 0.89455 0.88516 0.74571 0.84303 0.85522 0.73695 0.72631 0.73737 0.73402 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 197. 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 -0.01 9.48 71.98 0.68 0.68 16 2 C 0.15 -0.09 2.73 44.99 0.12 0.03 16 3 C 0.11 0.23 5.23 86.38 0.45 0.69 16 4 N -0.71 -3.91 5.39 -463.05 -2.49 -6.41 16 5 C 0.55 9.21 7.85 87.66 0.69 9.90 16 6 O -0.55 -14.03 15.86 -3.05 -0.05 -14.08 16 7 C -0.15 -3.17 5.67 71.24 0.40 -2.77 16 8 S 0.06 2.01 21.45 -56.49 -1.21 0.79 16 9 C 0.19 9.35 8.33 179.50 1.49 10.85 16 10 N -0.37 -17.46 11.98 -56.73 -0.68 -18.14 16 11 N -0.58 -29.72 7.39 -184.36 -1.36 -31.08 16 12 C 0.55 34.64 9.41 179.01 1.68 36.32 16 13 O -0.69 -47.33 18.06 -4.76 -0.09 -47.42 16 14 N -0.69 -41.96 11.63 -323.75 -3.77 -45.73 16 15 N -0.69 4.28 4.52 -442.54 -2.00 2.28 16 16 C 0.47 0.09 7.12 87.66 0.62 0.71 16 17 O -0.50 -6.84 12.13 -3.02 -0.04 -6.88 16 18 C 0.37 -1.83 5.47 71.24 0.39 -1.44 16 19 F -0.24 -8.55 16.66 44.97 0.75 -7.80 16 20 F -0.13 -3.09 13.71 44.97 0.62 -2.47 16 21 F -0.19 -3.60 15.88 44.97 0.71 -2.89 16 22 F -0.19 -3.85 15.87 44.97 0.71 -3.14 16 23 F -0.13 -2.96 13.71 44.97 0.62 -2.34 16 24 H 0.05 0.24 8.14 -2.39 -0.02 0.22 16 25 H 0.08 -0.26 8.14 -2.39 -0.02 -0.28 16 26 H 0.08 0.04 8.14 -2.39 -0.02 0.02 16 27 H 0.09 0.33 7.58 -2.39 -0.02 0.32 16 28 H 0.09 0.45 8.14 -2.39 -0.02 0.43 16 29 H 0.10 0.05 8.14 -2.39 -0.02 0.03 16 30 H 0.42 0.21 8.14 -92.71 -0.75 -0.55 16 31 H 0.14 2.47 8.14 -2.40 -0.02 2.45 16 32 H 0.13 2.63 8.14 -2.39 -0.02 2.61 16 33 H 0.42 18.60 8.96 -213.27 -1.91 16.69 16 34 H 0.43 -6.20 8.60 -92.71 -0.80 -7.00 16 35 H 0.25 -4.00 7.65 -2.39 -0.02 -4.02 16 36 H 0.25 -4.33 7.65 -2.38 -0.02 -4.35 16 Total: -1.00 -118.34 351.10 -5.39 -123.73 By element: Atomic # 1 Polarization: 10.24 SS G_CDS: -3.65 Total: 6.58 kcal Atomic # 6 Polarization: 48.43 SS G_CDS: 6.54 Total: 54.97 kcal Atomic # 7 Polarization: -88.77 SS G_CDS: -10.30 Total: -99.08 kcal Atomic # 8 Polarization: -68.20 SS G_CDS: -0.17 Total: -68.37 kcal Atomic # 9 Polarization: -22.04 SS G_CDS: 3.41 Total: -18.63 kcal Atomic # 16 Polarization: 2.01 SS G_CDS: -1.21 Total: 0.79 kcal Total: -118.34 -5.39 -123.73 kcal The number of atoms in the molecule is 36 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. REAL300024756491.mol2 37 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 363.660 kcal (2) G-P(sol) polarization free energy of solvation -118.344 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 245.317 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.387 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -123.730 kcal (6) G-S(sol) free energy of system = (1) + (5) 239.930 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 9.96 seconds