Wall clock time and date at job start Wed Jan 15 2020 14:48:33 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 1.21277 * 1 3 3 C 1.50701 * 119.99902 * 2 1 4 Xx 1.81001 * 109.47021 * 359.97438 * 3 2 1 5 4 F 4.17177 * 69.38187 * 359.97438 * 2 1 3 6 5 F 1.60998 * 90.00141 * 45.00320 * 4 3 2 7 6 F 1.61003 * 90.00126 * 225.00147 * 4 3 2 8 7 F 1.61001 * 90.00145 * 135.00179 * 4 3 2 9 8 F 1.61007 * 90.00091 * 315.00369 * 4 3 2 10 9 N 1.34781 * 120.00275 * 179.71381 * 2 1 3 11 10 C 1.47066 * 136.05681 * 175.33438 * 10 2 1 12 11 C 1.53497 * 87.98323 * 152.84763 * 11 10 2 13 12 C 1.47062 * 136.05719 * 354.97202 * 10 2 1 14 13 C 1.52999 * 113.58233 * 322.04488 * 13 10 2 15 14 N 1.46496 * 109.47620 * 78.71662 * 14 13 10 16 15 C 1.34780 * 120.00496 * 185.04390 * 15 14 13 17 16 O 1.21596 * 119.99491 * 359.97438 * 16 15 14 18 17 C 1.47513 * 119.99994 * 180.02562 * 16 15 14 19 18 N 1.31171 * 122.58099 * 0.28561 * 18 16 15 20 19 S 1.56196 * 108.93452 * 179.97438 * 19 18 16 21 20 N 1.69342 * 97.40051 * 0.02562 * 20 19 18 22 21 C 1.30924 * 106.29485 * 359.74705 * 21 20 19 23 22 O 1.35789 * 123.73560 * 179.97438 * 22 21 20 24 23 H 1.08998 * 109.47463 * 119.99720 * 3 2 1 25 24 H 1.09002 * 109.46787 * 239.99558 * 3 2 1 26 25 H 1.09000 * 113.46445 * 267.63140 * 11 10 2 27 26 H 1.08998 * 113.46623 * 38.06867 * 11 10 2 28 27 H 1.09007 * 114.20181 * 139.65219 * 12 11 10 29 28 H 1.08999 * 114.20588 * 272.48144 * 12 11 10 30 29 H 1.09003 * 113.27124 * 92.40294 * 13 10 2 31 30 H 1.08999 * 109.47386 * 198.71728 * 14 13 10 32 31 H 1.09006 * 109.47129 * 318.71688 * 14 13 10 33 32 H 0.97001 * 119.99598 * 5.03527 * 15 14 13 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 1.2128 0.0000 0.0000 3 6 1.9663 1.3051 0.0000 4 9 -0.2563 3.9046 -0.0017 5 9 -0.0757 1.9413 1.1376 6 9 1.6557 3.4204 -1.1391 7 9 1.6549 3.4210 1.1378 8 9 -0.0749 1.9407 -1.1393 9 7 1.8867 -1.1672 0.0058 10 6 3.2971 -1.5760 -0.0751 11 6 2.9200 -2.8387 0.7119 12 6 1.5358 -2.5921 0.1024 13 6 0.3848 -2.8748 1.0699 14 7 -0.8886 -2.5512 0.4220 15 6 -2.0385 -2.6250 1.1212 16 8 -2.0189 -2.9607 2.2897 17 6 -3.3207 -2.2997 0.4685 18 7 -3.4011 -1.9386 -0.7900 19 16 -4.8985 -1.6729 -1.1464 20 7 -5.5509 -2.0259 0.3759 21 6 -4.5412 -2.3573 1.1405 22 8 -4.6674 -2.7094 2.4459 23 1 2.5929 1.3630 0.8900 24 1 2.5930 1.3628 -0.8900 25 1 3.6316 -1.7819 -1.0919 26 1 3.9728 -0.9132 0.4654 27 1 3.4098 -3.7471 0.3608 28 1 2.9559 -2.7179 1.7946 29 1 1.3978 -3.0683 -0.8683 30 1 0.3938 -3.9289 1.3472 31 1 0.5033 -2.2629 1.9642 32 1 -0.9041 -2.2837 -0.5103 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300032626174.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 14:48:33 Heat of formation + Delta-G solvation = 268.099814 kcal Electronic energy + Delta-G solvation = -32171.665459 eV Core-core repulsion = 26497.260657 eV Total energy + Delta-G solvation = -5674.404803 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 349.053 amu Computer time = 17.16 seconds Orbital eigenvalues (eV) -44.30430 -44.14466 -43.92235 -43.83280 -43.22473 -41.99247 -41.17282 -39.51795 -39.15971 -35.82619 -34.68693 -32.79460 -32.28954 -29.83256 -29.40867 -27.08697 -24.22541 -23.29011 -22.25452 -21.01157 -20.15953 -19.59267 -18.86597 -18.31068 -17.62553 -17.22670 -16.92229 -16.70172 -16.01281 -15.60009 -15.30421 -15.10472 -14.88270 -14.79125 -14.68105 -14.63586 -14.53487 -14.11437 -14.02974 -13.84192 -13.74339 -13.66727 -13.60251 -13.53278 -13.48695 -13.37220 -13.18888 -13.02679 -12.63789 -12.51317 -12.43086 -12.15535 -11.90896 -11.68002 -11.41144 -11.37588 -11.05136 -10.98723 -10.63388 -10.14128 -10.02788 -9.93492 -8.62096 -5.04862 -4.57939 -2.85059 -0.45697 0.71754 0.92202 0.95842 1.26089 1.53782 2.16558 2.47688 2.50388 2.96883 3.10149 3.35794 3.63592 3.83039 3.92225 4.08709 4.10477 4.15691 4.48877 4.60406 4.68321 4.70561 4.81831 5.12069 5.33768 5.41282 6.12979 6.22330 6.45296 6.53383 7.02970 7.22230 Molecular weight = 349.05amu Principal moments of inertia in cm(-1) A = 0.010280 B = 0.004749 C = 0.003717 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2723.157558 B = 5894.914178 C = 7531.321789 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.502 6.502 2 C 0.470 3.530 3 C 0.387 3.613 4 F -0.246 7.246 5 F -0.137 7.137 6 F -0.188 7.188 7 F -0.194 7.194 8 F -0.125 7.125 9 N -0.634 5.634 10 C 0.094 3.906 11 C -0.125 4.125 12 C 0.128 3.872 13 C 0.105 3.895 14 N -0.691 5.691 15 C 0.602 3.398 16 O -0.560 6.560 17 C -0.082 4.082 18 N -0.469 5.469 19 S 0.498 5.502 20 N -0.640 5.640 21 C 0.354 3.646 22 O -0.731 6.731 23 H 0.241 0.759 24 H 0.252 0.748 25 H 0.137 0.863 26 H 0.131 0.869 27 H 0.137 0.863 28 H 0.103 0.897 29 H 0.133 0.867 30 H 0.089 0.911 31 H 0.053 0.947 32 H 0.410 0.590 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 34.594 -1.106 -11.731 36.546 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 -0.377 6.377 2 C 0.256 3.744 3 C 0.344 3.656 4 F -0.246 7.246 5 F -0.136 7.136 6 F -0.187 7.187 7 F -0.193 7.193 8 F -0.123 7.123 9 N -0.372 5.372 10 C -0.025 4.025 11 C -0.163 4.163 12 C 0.027 3.973 13 C -0.018 4.018 14 N -0.344 5.344 15 C 0.384 3.616 16 O -0.437 6.437 17 C -0.271 4.271 18 N -0.318 5.318 19 S 0.538 5.462 20 N -0.514 5.514 21 C 0.137 3.863 22 O -0.643 6.643 23 H 0.258 0.742 24 H 0.268 0.732 25 H 0.154 0.846 26 H 0.149 0.851 27 H 0.155 0.845 28 H 0.122 0.878 29 H 0.150 0.850 30 H 0.107 0.893 31 H 0.071 0.929 32 H 0.247 0.753 Dipole moment (debyes) X Y Z Total from point charges 32.946 -0.785 -12.007 35.075 hybrid contribution -0.913 0.461 1.253 1.618 sum 32.033 -0.323 -10.755 33.792 Atomic orbital electron populations 1.91195 1.14988 1.84603 1.46939 1.20430 0.88907 0.85101 0.79938 1.32409 0.61182 0.54744 1.17227 1.99999 1.63921 1.60660 1.99993 1.99925 1.76800 1.39360 1.97469 1.99915 1.40179 1.83000 1.95576 1.99915 1.40267 1.83558 1.95582 1.99924 1.76071 1.38696 1.97644 1.50055 1.13518 1.02738 1.70931 1.23847 0.79132 0.95141 1.04333 1.23502 0.89925 1.00908 1.01953 1.23578 0.95674 0.77764 1.00318 1.21933 0.81569 1.01841 0.96502 1.45481 1.04858 1.68863 1.15192 1.16896 0.82735 0.77037 0.84947 1.90746 1.86774 1.48877 1.17345 1.22706 0.98732 1.15084 0.90577 1.71969 1.27222 1.15178 1.17430 1.80918 0.89787 1.57280 1.18231 1.77058 1.28586 1.40731 1.04986 1.21189 0.86629 0.86086 0.92349 1.93825 1.91891 1.68539 1.10069 0.74231 0.73219 0.84556 0.85095 0.84496 0.87834 0.84956 0.89298 0.92885 0.75348 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 447. 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 -0.50 -15.86 11.10 -3.02 -0.03 -15.90 16 2 C 0.47 6.67 7.27 87.66 0.64 7.30 16 3 C 0.39 2.00 5.30 71.24 0.38 2.38 16 4 F -0.25 -11.29 16.66 44.97 0.75 -10.54 16 5 F -0.14 -5.43 13.71 44.97 0.62 -4.81 16 6 F -0.19 -4.95 15.87 44.97 0.71 -4.24 16 7 F -0.19 -5.50 15.88 44.97 0.71 -4.78 16 8 F -0.12 -4.48 13.71 44.97 0.62 -3.86 16 9 N -0.63 -3.02 3.57 -834.27 -2.98 -6.00 16 10 C 0.09 -0.86 8.42 83.18 0.70 -0.16 16 11 C -0.12 0.51 8.02 30.84 0.25 0.76 16 12 C 0.13 0.92 4.05 41.70 0.17 1.09 16 13 C 0.10 2.43 5.32 86.38 0.46 2.89 16 14 N -0.69 -25.17 4.24 -466.29 -1.98 -27.14 16 15 C 0.60 32.09 7.81 86.69 0.68 32.77 16 16 O -0.56 -34.48 15.72 13.47 0.21 -34.27 16 17 C -0.08 -4.81 6.69 41.98 0.28 -4.53 16 18 N -0.47 -23.54 10.83 -77.92 -0.84 -24.39 16 19 S 0.50 23.91 24.20 -56.49 -1.37 22.54 16 20 N -0.64 -40.40 12.18 -177.24 -2.16 -42.56 16 21 C 0.35 24.63 8.19 85.12 0.70 25.33 16 22 O -0.73 -59.23 17.64 -73.69 -1.30 -60.53 16 23 H 0.24 -1.72 7.65 -2.39 -0.02 -1.73 16 24 H 0.25 -2.30 7.65 -2.39 -0.02 -2.32 16 25 H 0.14 -1.93 8.14 -2.39 -0.02 -1.95 16 26 H 0.13 -2.14 8.14 -2.39 -0.02 -2.16 16 27 H 0.14 -1.22 8.14 -2.38 -0.02 -1.24 16 28 H 0.10 -0.23 8.11 -2.39 -0.02 -0.25 16 29 H 0.13 0.53 8.14 -2.39 -0.02 0.51 16 30 H 0.09 1.96 8.14 -2.39 -0.02 1.94 16 31 H 0.05 1.47 8.14 -2.38 -0.02 1.46 16 32 H 0.41 13.96 7.47 -92.71 -0.69 13.27 16 Total: -1.00 -137.45 316.10 -3.66 -141.11 By element: Atomic # 1 Polarization: 8.40 SS G_CDS: -0.86 Total: 7.53 kcal Atomic # 6 Polarization: 63.59 SS G_CDS: 4.25 Total: 67.83 kcal Atomic # 7 Polarization: -92.13 SS G_CDS: -7.96 Total: -100.09 kcal Atomic # 8 Polarization: -109.57 SS G_CDS: -1.12 Total: -110.69 kcal Atomic # 9 Polarization: -31.64 SS G_CDS: 3.41 Total: -28.23 kcal Atomic # 16 Polarization: 23.91 SS G_CDS: -1.37 Total: 22.54 kcal Total: -137.45 -3.66 -141.11 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. REAL300032626174.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 409.210 kcal (2) G-P(sol) polarization free energy of solvation -137.454 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 271.755 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.656 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -141.110 kcal (6) G-S(sol) free energy of system = (1) + (5) 268.100 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 17.16 seconds