Wall clock time and date at job start Wed Jan 15 2020 15:01:44 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 1.21292 * 1 3 3 C 1.50698 * 120.00124 * 2 1 4 Xx 1.81006 * 109.46934 * 0.02562 * 3 2 1 5 4 F 4.17171 * 69.38407 * 0.02562 * 2 1 3 6 5 F 1.61001 * 89.99907 * 135.00116 * 4 3 2 7 6 F 1.61005 * 89.99950 * 314.99658 * 4 3 2 8 7 F 1.61006 * 89.99736 * 225.00006 * 4 3 2 9 8 F 1.60993 * 90.00122 * 44.99852 * 4 3 2 10 9 N 1.34775 * 119.99740 * 179.72728 * 2 1 3 11 10 C 1.46504 * 119.99924 * 354.97466 * 10 2 1 12 11 C 1.52998 * 112.84701 * 75.11706 * 11 10 2 13 12 N 1.46501 * 109.47421 * 49.00769 * 12 11 10 14 13 C 1.34780 * 120.00107 * 175.04180 * 13 12 11 15 14 O 1.21597 * 119.99787 * 359.97438 * 14 13 12 16 15 C 1.47505 * 119.99929 * 180.02562 * 14 13 12 17 16 N 1.31178 * 122.58183 * 0.29427 * 16 14 13 18 17 S 1.56198 * 108.93714 * 179.97438 * 17 16 14 19 18 N 1.69334 * 97.40012 * 359.97438 * 18 17 16 20 19 C 1.30930 * 106.29875 * 359.75385 * 19 18 17 21 20 O 1.35795 * 123.73862 * 179.97438 * 20 19 18 22 21 C 1.53778 * 113.61276 * 206.41659 * 11 10 2 23 22 C 1.53783 * 87.08140 * 89.12202 * 22 11 10 24 23 C 1.53780 * 113.61907 * 303.91646 * 11 10 2 25 24 H 1.09000 * 109.47193 * 119.99389 * 3 2 1 26 25 H 1.08996 * 109.47346 * 240.00143 * 3 2 1 27 26 H 0.96995 * 120.00161 * 174.98518 * 10 2 1 28 27 H 1.08994 * 109.47327 * 169.01409 * 12 11 10 29 28 H 1.09007 * 109.47040 * 289.01108 * 12 11 10 30 29 H 0.96999 * 119.99397 * 355.04876 * 13 12 11 31 30 H 1.09001 * 113.61539 * 203.66811 * 22 11 10 32 31 H 1.09000 * 113.61974 * 334.57336 * 22 11 10 33 32 H 1.09001 * 113.62017 * 139.97634 * 23 22 11 34 33 H 1.09002 * 113.61247 * 270.88622 * 23 22 11 35 34 H 1.09001 * 113.61100 * 25.43530 * 24 11 10 36 35 H 1.08999 * 113.61700 * 156.32937 * 24 11 10 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 1.2129 0.0000 0.0000 3 6 1.9664 1.3051 0.0000 4 9 -0.2559 3.9046 0.0017 5 9 1.6560 3.4204 1.1390 6 9 -0.0755 1.9413 -1.1376 7 9 1.6551 3.4209 -1.1379 8 9 -0.0747 1.9408 1.1393 9 7 1.8867 -1.1672 0.0056 10 6 1.1584 -2.4329 0.1227 11 6 0.4467 -2.8308 -1.1719 12 7 1.3812 -2.7257 -2.2952 13 6 1.0029 -3.1235 -3.5261 14 8 -0.1140 -3.5701 -3.7042 15 6 1.9441 -3.0182 -4.6570 16 7 3.1622 -2.5507 -4.5210 17 16 3.8751 -2.5819 -5.9105 18 7 2.5893 -3.2312 -6.8008 19 6 1.6098 -3.4143 -5.9515 20 8 0.3991 -3.9242 -6.2952 21 6 1.9904 -3.5672 0.7440 22 6 1.4802 -3.0856 2.1125 23 6 0.2612 -2.5145 1.3690 24 1 2.5930 1.3629 0.8900 25 1 2.5931 1.3628 -0.8899 26 1 2.8539 -1.1692 -0.0679 27 1 0.0909 -3.8578 -1.0901 28 1 -0.4001 -2.1653 -1.3403 29 1 2.2723 -2.3699 -2.1529 30 1 1.6409 -4.5636 0.4738 31 1 3.0652 -3.4439 0.6107 32 1 1.2332 -3.8973 2.7968 33 1 2.1100 -2.3223 2.5694 34 1 -0.0600 -1.5412 1.7402 35 1 -0.5611 -3.2230 1.2696 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 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 REAL300032859055.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 15:01:44 Heat of formation + Delta-G solvation = 271.981425 kcal Electronic energy + Delta-G solvation = -34052.918240 eV Core-core repulsion = 28223.144137 eV Total energy + Delta-G solvation = -5829.774103 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 34.95 seconds Orbital eigenvalues (eV) -43.92734 -41.90577 -41.07470 -40.81877 -40.38838 -40.31785 -39.40027 -39.10318 -38.89310 -38.42781 -36.24665 -35.41694 -34.44474 -30.88177 -29.81303 -28.53377 -26.74630 -24.96312 -23.57790 -22.63251 -22.07576 -21.71420 -20.59950 -19.97991 -18.76691 -18.60726 -18.00509 -17.71109 -16.96668 -16.81828 -16.48066 -15.98826 -15.78556 -15.52974 -15.04847 -15.01104 -14.68919 -14.08704 -14.03764 -13.60885 -13.57859 -13.55880 -13.21514 -12.81135 -12.76840 -12.27349 -11.89845 -11.85583 -11.58934 -11.55174 -11.42745 -11.22712 -10.98846 -10.86232 -10.61882 -10.48113 -10.27584 -10.03947 -9.96570 -9.83048 -9.45262 -9.36387 -9.08358 -8.83524 -8.26678 -8.13333 -5.38873 -2.45674 -2.29120 -1.67799 -1.42662 -0.68158 -0.56396 0.24138 0.81234 0.97168 1.55683 1.79691 1.95936 2.47362 3.12469 3.28018 3.32476 3.47715 3.52483 3.67854 3.93994 4.00859 4.11039 4.27943 4.34276 4.51306 4.67704 4.81548 4.90687 5.06523 5.17033 5.21284 5.25923 5.60095 5.60983 6.26446 6.48690 7.32555 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.009977 B = 0.003648 C = 0.003068 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2805.835998 B = 7673.272802 C = 9125.225263 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.475 6.475 2 C 0.483 3.517 3 C 0.390 3.610 4 F -0.332 7.332 5 F -0.716 7.716 6 F -0.475 7.475 7 F -0.670 7.670 8 F -0.477 7.477 9 N -0.691 5.691 10 C 0.132 3.868 11 C 0.117 3.883 12 N -0.645 5.645 13 C 0.542 3.458 14 O -0.495 6.495 15 C 0.299 3.701 16 N -0.623 5.623 17 S 1.481 4.519 18 N -0.500 5.500 19 C 0.367 3.633 20 O -0.163 6.163 21 C -0.087 4.087 22 C -0.137 4.137 23 C -0.165 4.165 24 H 0.122 0.878 25 H 0.140 0.860 26 H 0.427 0.573 27 H 0.136 0.864 28 H 0.042 0.958 29 H 0.430 0.570 30 H 0.138 0.862 31 H 0.118 0.882 32 H 0.094 0.906 33 H 0.068 0.932 34 H 0.018 0.982 35 H 0.110 0.890 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 28.684 -53.231 -32.213 68.513 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 -0.344 6.344 2 C 0.267 3.733 3 C 0.339 3.661 4 F -0.332 7.332 5 F -0.713 7.713 6 F -0.473 7.473 7 F -0.666 7.666 8 F -0.475 7.475 9 N -0.353 5.353 10 C 0.046 3.954 11 C -0.008 4.008 12 N -0.299 5.299 13 C 0.319 3.681 14 O -0.368 6.368 15 C 0.112 3.888 16 N -0.460 5.460 17 S 1.491 4.509 18 N -0.381 5.381 19 C 0.141 3.859 20 O -0.045 6.045 21 C -0.124 4.124 22 C -0.174 4.174 23 C -0.203 4.203 24 H 0.140 0.860 25 H 0.158 0.842 26 H 0.267 0.733 27 H 0.154 0.846 28 H 0.061 0.939 29 H 0.270 0.730 30 H 0.156 0.844 31 H 0.136 0.864 32 H 0.113 0.887 33 H 0.086 0.914 34 H 0.037 0.963 35 H 0.128 0.872 Dipole moment (debyes) X Y Z Total from point charges 27.798 -53.336 -32.924 68.567 hybrid contribution -2.116 1.885 1.026 3.014 sum 25.682 -51.451 -31.898 65.759 Atomic orbital electron populations 1.90845 1.15676 1.85291 1.42577 1.20438 0.89224 0.85421 0.78253 1.27074 0.72605 0.61731 1.04692 1.99928 1.96872 1.38464 1.97982 1.99921 1.99756 1.86299 1.85340 1.99872 1.90154 1.63899 1.93382 1.99889 1.95062 1.83691 1.87948 1.99871 1.91814 1.60978 1.94881 1.45109 1.10913 1.01342 1.77983 1.21899 0.96244 0.84387 0.92830 1.22089 0.91499 1.03933 0.83240 1.45789 1.19253 1.58234 1.06586 1.17136 0.85911 0.82585 0.82467 1.91142 1.19101 1.44329 1.82207 1.25205 0.89671 0.76127 0.97792 1.72882 1.10779 1.22676 1.39711 1.83220 1.03173 0.91132 0.73403 1.77588 1.08640 1.20173 1.31739 1.21663 0.90859 0.86879 0.86464 1.94215 1.15115 1.09605 1.85551 1.23254 1.01305 0.95951 0.91852 1.22841 0.95584 1.00816 0.98179 1.23390 0.99470 1.00973 0.96512 0.86037 0.84230 0.73319 0.84619 0.93948 0.73023 0.84443 0.86405 0.88740 0.91364 0.96282 0.87165 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 762. 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 -0.48 -32.64 10.47 -3.07 -0.03 -32.67 16 2 C 0.48 25.77 6.66 87.66 0.58 26.36 16 3 C 0.39 26.38 5.47 71.24 0.39 26.77 16 4 F -0.33 -40.35 16.66 44.97 0.75 -39.60 16 5 F -0.72 -81.68 15.87 44.97 0.71 -80.96 16 6 F -0.47 -48.73 13.71 44.97 0.62 -48.11 16 7 F -0.67 -73.31 15.88 44.97 0.71 -72.60 16 8 F -0.48 -51.04 13.71 44.97 0.62 -50.43 16 9 N -0.69 -18.35 4.38 -420.54 -1.84 -20.19 16 10 C 0.13 2.52 0.67 4.13 0.00 2.52 16 11 C 0.12 1.96 5.09 86.38 0.44 2.40 16 12 N -0.65 -4.49 5.44 -466.29 -2.54 -7.02 16 13 C 0.54 2.45 7.81 86.69 0.68 3.13 16 14 O -0.50 -6.92 15.72 13.47 0.21 -6.71 16 15 C 0.30 -2.74 6.69 41.98 0.28 -2.45 16 16 N -0.62 11.43 10.83 -77.88 -0.84 10.58 16 17 S 1.48 -44.80 24.20 -56.49 -1.37 -46.16 16 18 N -0.50 9.40 12.18 -177.21 -2.16 7.24 16 19 C 0.37 -3.56 8.19 85.12 0.70 -2.87 16 20 O -0.16 -0.25 17.64 -73.76 -1.30 -1.55 16 21 C -0.09 -0.44 7.39 31.12 0.23 -0.21 16 22 C -0.14 -2.19 7.99 31.12 0.25 -1.94 16 23 C -0.16 -4.47 6.88 31.12 0.21 -4.25 16 24 H 0.12 7.47 7.65 -2.39 -0.02 7.45 16 25 H 0.14 7.79 7.65 -2.39 -0.02 7.77 16 26 H 0.43 5.69 8.75 -92.71 -0.81 4.88 16 27 H 0.14 1.24 7.95 -2.39 -0.02 1.22 16 28 H 0.04 1.32 7.63 -2.38 -0.02 1.30 16 29 H 0.43 0.23 7.45 -92.71 -0.69 -0.46 16 30 H 0.14 -0.24 7.97 -2.39 -0.02 -0.26 16 31 H 0.12 -0.23 8.13 -2.39 -0.02 -0.25 16 32 H 0.09 1.12 8.14 -2.39 -0.02 1.11 16 33 H 0.07 1.38 8.14 -2.39 -0.02 1.36 16 34 H 0.02 0.81 6.74 -2.39 -0.02 0.80 16 35 H 0.11 2.44 8.10 -2.39 -0.02 2.42 16 Total: -1.00 -307.03 333.83 -4.38 -311.41 By element: Atomic # 1 Polarization: 29.02 SS G_CDS: -1.69 Total: 27.33 kcal Atomic # 6 Polarization: 45.68 SS G_CDS: 3.76 Total: 49.45 kcal Atomic # 7 Polarization: -2.01 SS G_CDS: -7.38 Total: -9.39 kcal Atomic # 8 Polarization: -39.81 SS G_CDS: -1.12 Total: -40.93 kcal Atomic # 9 Polarization: -295.11 SS G_CDS: 3.41 Total: -291.70 kcal Atomic # 16 Polarization: -44.80 SS G_CDS: -1.37 Total: -46.16 kcal Total: -307.03 -4.38 -311.41 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. REAL300032859055.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 583.391 kcal (2) G-P(sol) polarization free energy of solvation -307.026 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 276.365 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.383 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -311.409 kcal (6) G-S(sol) free energy of system = (1) + (5) 271.981 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 34.95 seconds