Wall clock time and date at job start Wed Jan 15 2020 15:17:56 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 1.21283 * 1 3 3 C 1.50700 * 119.99803 * 2 1 4 Xx 1.80997 * 109.47151 * 359.97438 * 3 2 1 5 4 F 4.17178 * 69.38129 * 0.02562 * 2 1 3 6 5 F 1.60999 * 89.99917 * 315.00002 * 4 3 2 7 6 F 1.61006 * 90.00087 * 134.99751 * 4 3 2 8 7 F 1.61006 * 90.00080 * 45.00098 * 4 3 2 9 8 F 1.60998 * 90.00425 * 224.99882 * 4 3 2 10 9 N 1.34777 * 120.00463 * 179.72122 * 2 1 3 11 10 C 1.46497 * 119.99525 * 0.02562 * 10 2 1 12 11 H 1.08997 * 110.01883 * 34.29857 * 11 10 2 13 12 C 1.54261 * 110.03427 * 272.90294 * 11 10 2 14 13 C 1.54886 * 104.19850 * 217.10685 * 13 11 10 15 14 C 1.54889 * 102.74737 * 37.94382 * 14 13 11 16 15 C 1.53877 * 110.03123 * 155.68569 * 11 10 2 17 16 H 1.08998 * 110.02673 * 0.02562 * 16 11 10 18 17 N 1.46498 * 110.13476 * 238.57774 * 16 11 10 19 18 C 1.34770 * 120.00231 * 156.38587 * 18 16 11 20 19 O 1.21600 * 119.99973 * 0.02562 * 19 18 16 21 20 C 1.47509 * 120.00069 * 179.97438 * 19 18 16 22 21 N 1.31168 * 122.58200 * 0.29340 * 21 19 18 23 22 S 1.56196 * 108.94052 * 179.97438 * 22 21 19 24 23 N 1.69339 * 97.39800 * 0.02562 * 23 22 21 25 24 C 1.30925 * 106.29673 * 359.74532 * 24 23 22 26 25 O 1.35796 * 123.73661 * 179.97438 * 25 24 23 27 26 H 1.09009 * 109.47352 * 119.99681 * 3 2 1 28 27 H 1.08998 * 109.47585 * 239.99969 * 3 2 1 29 28 H 0.97000 * 119.99894 * 179.97438 * 10 2 1 30 29 H 1.08997 * 110.48728 * 335.78818 * 13 11 10 31 30 H 1.09007 * 110.48842 * 98.42737 * 13 11 10 32 31 H 1.09002 * 110.75459 * 156.25292 * 14 13 11 33 32 H 1.08999 * 110.76096 * 279.62794 * 14 13 11 34 33 H 1.08998 * 110.48545 * 80.73535 * 15 14 13 35 34 H 1.09002 * 110.48749 * 203.37528 * 15 14 13 36 35 H 0.97006 * 119.99711 * 336.38694 * 18 16 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 1.2128 0.0000 0.0000 3 6 1.9663 1.3051 0.0000 4 9 -0.2562 3.9046 0.0017 5 9 -0.0747 1.9407 -1.1394 6 9 1.6549 3.4209 1.1379 7 9 -0.0757 1.9413 1.1376 8 9 1.6557 3.4205 -1.1390 9 7 1.8868 -1.1671 0.0057 10 6 1.1543 -2.4358 0.0113 11 1 0.2353 -2.3386 -0.5666 12 6 0.8260 -2.8501 1.4605 13 6 0.9842 -4.3908 1.4603 14 6 2.2070 -4.6087 0.5349 15 6 2.0320 -3.5538 -0.5784 16 1 3.0030 -3.1523 -0.8683 17 7 1.3707 -4.1545 -1.7395 18 6 2.1016 -4.7864 -2.6791 19 8 3.3099 -4.8582 -2.5630 20 6 1.4357 -5.3917 -3.8479 21 7 0.1372 -5.3403 -4.0262 22 16 -0.2214 -6.0764 -5.3563 23 7 1.3537 -6.5211 -5.7910 24 6 2.1387 -6.0583 -4.8509 25 8 3.4873 -6.2178 -4.8482 26 1 2.5930 1.3630 0.8901 27 1 2.5930 1.3630 -0.8899 28 1 2.8568 -1.1670 0.0053 29 1 1.5302 -2.3943 2.1564 30 1 -0.1969 -2.5717 1.7145 31 1 1.1904 -4.7581 2.4657 32 1 0.0968 -4.8703 1.0472 33 1 3.1344 -4.4369 1.0814 34 1 2.1922 -5.6138 0.1134 35 1 0.4068 -4.0975 -1.8320 RHF calculation, no. of doubly occupied orbitals= 66 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 REAL300033053715.mol2 36 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 15:17:56 Heat of formation + Delta-G solvation = 223.200528 kcal Electronic energy + Delta-G solvation = -33191.680442 eV Core-core repulsion = 27359.791041 eV Total energy + Delta-G solvation = -5831.889401 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 15.42 seconds Orbital eigenvalues (eV) -44.28905 -44.04302 -44.01890 -43.84835 -43.33386 -41.76181 -41.10482 -39.79782 -38.53315 -35.54613 -34.98718 -34.12273 -32.23046 -31.38604 -29.20569 -28.18094 -26.79705 -22.99056 -22.29166 -21.86452 -21.14509 -20.76788 -19.55795 -19.09283 -18.47051 -17.41023 -17.30974 -16.92656 -16.63826 -15.98159 -15.87995 -15.41705 -15.18045 -15.09123 -14.97807 -14.75777 -14.64458 -14.58864 -14.34996 -14.14487 -14.02358 -13.84266 -13.69665 -13.51821 -13.49948 -13.43384 -13.38743 -13.24756 -13.01092 -12.67169 -12.58421 -12.38612 -12.11524 -12.05240 -11.98519 -11.72053 -11.62357 -11.49684 -11.34170 -11.23007 -11.01838 -10.59678 -10.54834 -10.08473 -9.87340 -8.58116 -5.05880 -4.61186 -2.85211 -0.42848 0.75717 0.94676 1.13011 1.30560 1.56537 2.13368 2.49043 2.87357 3.08439 3.18133 3.27075 3.57284 3.86423 3.91530 4.10050 4.22179 4.35939 4.44691 4.49661 4.62596 4.65714 4.72504 5.01389 5.07212 5.19728 5.24464 5.39539 5.52555 5.95907 6.17700 6.51383 6.67946 7.08978 7.21587 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.012925 B = 0.002667 C = 0.002461 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2165.902732 B =10496.199016 C =11376.139311 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.505 6.505 2 C 0.459 3.541 3 C 0.372 3.628 4 F -0.225 7.225 5 F -0.137 7.137 6 F -0.177 7.177 7 F -0.125 7.125 8 F -0.186 7.186 9 N -0.686 5.686 10 C 0.148 3.852 11 H 0.091 0.909 12 C -0.120 4.120 13 C -0.118 4.118 14 C -0.132 4.132 15 C 0.132 3.868 16 H 0.101 0.899 17 N -0.699 5.699 18 C 0.609 3.391 19 O -0.544 6.544 20 C -0.083 4.083 21 N -0.475 5.475 22 S 0.505 5.495 23 N -0.644 5.644 24 C 0.356 3.644 25 O -0.728 6.728 26 H 0.254 0.746 27 H 0.239 0.761 28 H 0.431 0.569 29 H 0.102 0.898 30 H 0.074 0.926 31 H 0.091 0.909 32 H 0.061 0.939 33 H 0.101 0.899 34 H 0.046 0.954 35 H 0.411 0.589 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.715 11.515 18.870 22.118 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 0.241 3.759 3 C 0.329 3.671 4 F -0.225 7.225 5 F -0.135 7.135 6 F -0.176 7.176 7 F -0.123 7.123 8 F -0.185 7.185 9 N -0.343 5.343 10 C 0.044 3.956 11 H 0.109 0.891 12 C -0.159 4.159 13 C -0.156 4.156 14 C -0.171 4.171 15 C 0.028 3.972 16 H 0.119 0.881 17 N -0.354 5.354 18 C 0.390 3.610 19 O -0.419 6.419 20 C -0.272 4.272 21 N -0.324 5.324 22 S 0.545 5.455 23 N -0.517 5.517 24 C 0.139 3.861 25 O -0.641 6.641 26 H 0.270 0.730 27 H 0.256 0.744 28 H 0.271 0.729 29 H 0.121 0.879 30 H 0.093 0.907 31 H 0.110 0.890 32 H 0.080 0.920 33 H 0.119 0.881 34 H 0.065 0.935 35 H 0.248 0.752 Dipole moment (debyes) X Y Z Total from point charges -1.847 11.009 18.023 21.200 hybrid contribution 0.776 0.568 0.097 0.967 sum -1.071 11.577 18.119 21.529 Atomic orbital electron populations 1.91110 1.14191 1.86495 1.45913 1.20643 0.89755 0.85699 0.79783 1.32799 0.62226 0.54615 1.17458 2.00000 1.99981 1.99980 1.22555 1.99913 1.97694 1.92721 1.23199 1.99917 1.89060 1.97872 1.30765 1.99909 1.97750 1.92134 1.22539 1.99920 1.89690 1.97844 1.31035 1.45591 1.11778 1.02234 1.74737 1.21888 0.94846 0.80217 0.98675 0.89138 1.22730 1.03353 0.95885 0.93925 1.22482 0.97195 0.95423 1.00455 1.22801 1.00667 0.97741 0.95859 1.21966 0.96927 0.93210 0.85114 0.88139 1.45757 1.11063 1.56576 1.21974 1.16793 0.85614 0.77822 0.80724 1.90775 1.14739 1.59280 1.77136 1.22678 0.88577 1.12492 1.03476 1.71982 1.17529 1.20387 1.22464 1.81067 1.15255 1.40589 1.08584 1.77100 1.02371 1.40017 1.32211 1.21188 0.92827 0.85984 0.86088 1.93848 1.05878 1.76856 1.87503 0.73013 0.74407 0.72854 0.87914 0.90706 0.89013 0.91991 0.88050 0.93531 0.75176 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 305. 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 -10.58 12.13 -3.04 -0.04 -10.61 16 2 C 0.46 3.71 7.15 87.66 0.63 4.33 16 3 C 0.37 0.13 5.47 71.24 0.39 0.52 16 4 F -0.23 -8.23 16.66 44.97 0.75 -7.48 16 5 F -0.14 -3.95 13.72 44.97 0.62 -3.33 16 6 F -0.18 -3.64 15.87 44.97 0.71 -2.92 16 7 F -0.12 -3.25 13.70 44.97 0.62 -2.63 16 8 F -0.19 -4.24 15.88 44.97 0.71 -3.53 16 9 N -0.69 -2.83 5.04 -439.11 -2.21 -5.04 16 10 C 0.15 1.78 3.00 45.72 0.14 1.92 16 11 H 0.09 1.53 7.05 -2.39 -0.02 1.52 16 12 C -0.12 -1.10 6.53 31.67 0.21 -0.89 16 13 C -0.12 -1.40 6.91 31.88 0.22 -1.18 16 14 C -0.13 -2.22 6.54 31.71 0.21 -2.02 16 15 C 0.13 2.46 2.99 45.75 0.14 2.60 16 16 H 0.10 1.85 7.07 -2.39 -0.02 1.83 16 17 N -0.70 -20.25 5.04 -442.11 -2.23 -22.48 16 18 C 0.61 26.56 7.80 86.69 0.68 27.24 16 19 O -0.54 -27.74 15.40 13.46 0.21 -27.54 16 20 C -0.08 -4.15 6.69 41.98 0.28 -3.87 16 21 N -0.47 -19.92 10.83 -77.90 -0.84 -20.76 16 22 S 0.51 20.65 24.20 -56.49 -1.37 19.28 16 23 N -0.64 -36.09 12.18 -177.22 -2.16 -38.24 16 24 C 0.36 21.88 8.19 85.12 0.70 22.57 16 25 O -0.73 -53.31 17.64 -73.77 -1.30 -54.61 16 26 H 0.25 -3.39 7.65 -2.38 -0.02 -3.41 16 27 H 0.24 -2.42 7.65 -2.39 -0.02 -2.44 16 28 H 0.43 -1.98 8.31 -92.71 -0.77 -2.75 16 29 H 0.10 0.44 8.05 -2.39 -0.02 0.42 16 30 H 0.07 0.85 8.14 -2.38 -0.02 0.83 16 31 H 0.09 0.81 8.14 -2.39 -0.02 0.79 16 32 H 0.06 0.89 8.14 -2.39 -0.02 0.87 16 33 H 0.10 1.26 8.14 -2.39 -0.02 1.24 16 34 H 0.05 1.14 8.04 -2.39 -0.02 1.12 16 35 H 0.41 10.96 7.79 -92.70 -0.72 10.24 16 Total: -1.00 -113.77 333.73 -4.63 -118.40 By element: Atomic # 1 Polarization: 11.95 SS G_CDS: -1.68 Total: 10.27 kcal Atomic # 6 Polarization: 47.66 SS G_CDS: 3.58 Total: 51.23 kcal Atomic # 7 Polarization: -79.09 SS G_CDS: -7.45 Total: -86.53 kcal Atomic # 8 Polarization: -91.63 SS G_CDS: -1.13 Total: -92.76 kcal Atomic # 9 Polarization: -23.31 SS G_CDS: 3.41 Total: -19.90 kcal Atomic # 16 Polarization: 20.65 SS G_CDS: -1.37 Total: 19.28 kcal Total: -113.77 -4.63 -118.40 kcal The number of atoms in the molecule is 35 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. REAL300033053715.mol2 36 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 341.602 kcal (2) G-P(sol) polarization free energy of solvation -113.767 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 227.834 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.634 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -118.401 kcal (6) G-S(sol) free energy of system = (1) + (5) 223.201 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 15.42 seconds