Wall clock time and date at job start Wed Jan 15 2020 12:33:11 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 1.61006 * 90.00087 * 134.99751 * 4 3 2 7 6 F 1.60999 * 89.99917 * 315.00002 * 4 3 2 8 7 F 1.60998 * 90.00425 * 224.99882 * 4 3 2 9 8 F 1.61006 * 90.00080 * 45.00098 * 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 1.08999 * 110.64763 * 34.29805 * 11 10 2 13 12 C 1.55159 * 110.72048 * 157.43606 * 11 10 2 14 13 C 1.54908 * 101.58300 * 153.86195 * 13 11 10 15 14 N 1.47419 * 104.83337 * 322.99560 * 14 13 11 16 15 C 1.34778 * 125.64905 * 204.16150 * 15 14 13 17 16 O 1.21591 * 120.00225 * 179.97438 * 16 15 14 18 17 C 1.47509 * 119.99930 * 359.97438 * 16 15 14 19 18 N 1.31171 * 122.58150 * 0.29007 * 18 16 15 20 19 S 1.56192 * 108.93975 * 179.97438 * 19 18 16 21 20 N 1.69342 * 97.39893 * 0.02562 * 20 19 18 22 21 C 1.30926 * 106.29645 * 359.74691 * 21 20 19 23 22 O 1.35790 * 123.73528 * 179.97438 * 22 21 20 24 23 C 1.47316 * 108.73959 * 24.28049 * 15 14 13 25 24 H 1.09009 * 109.47352 * 119.99681 * 3 2 1 26 25 H 1.08998 * 109.47585 * 239.99969 * 3 2 1 27 26 H 0.97000 * 119.99894 * 179.97438 * 10 2 1 28 27 H 1.08994 * 111.00616 * 271.94317 * 13 11 10 29 28 H 1.09007 * 111.00342 * 35.78898 * 13 11 10 30 29 H 1.09002 * 110.36321 * 81.83157 * 14 13 11 31 30 H 1.08998 * 110.36839 * 204.15050 * 14 13 11 32 31 H 1.09000 * 109.88599 * 239.52734 * 24 15 14 33 32 H 1.09001 * 109.88545 * 118.35254 * 24 15 14 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 1.6549 3.4209 1.1379 6 9 -0.0747 1.9407 -1.1394 7 9 1.6557 3.4205 -1.1390 8 9 -0.0757 1.9413 1.1376 9 7 1.8868 -1.1671 0.0057 10 6 1.1543 -2.4358 0.0113 11 1 0.2326 -2.3500 -0.5642 12 6 2.0407 -3.5839 -0.5399 13 6 1.4176 -4.8195 0.1563 14 7 1.0476 -4.3474 1.5029 15 6 0.9057 -5.1232 2.5958 16 8 0.5965 -4.6233 3.6603 17 6 1.1257 -6.5787 2.5007 18 7 1.4659 -7.1699 1.3804 19 16 1.6145 -8.7028 1.6409 20 7 1.2289 -8.6821 3.2897 21 6 0.9929 -7.4313 3.5962 22 8 0.6480 -7.0120 4.8408 23 6 0.8556 -2.8875 1.4564 24 1 2.5930 1.3630 0.8901 25 1 2.5930 1.3630 -0.8899 26 1 2.8568 -1.1670 0.0053 27 1 1.9522 -3.6600 -1.6236 28 1 3.0811 -3.4513 -0.2428 29 1 0.5324 -5.1537 -0.3850 30 1 2.1484 -5.6253 0.2242 31 1 1.5464 -2.4006 2.1448 32 1 -0.1721 -2.6401 1.7223 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300031876156.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 12:33:11 Heat of formation + Delta-G solvation = 242.611345 kcal Electronic energy + Delta-G solvation = -30876.533006 eV Core-core repulsion = 25201.022941 eV Total energy + Delta-G solvation = -5675.510066 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 349.053 amu Computer time = 28.57 seconds Orbital eigenvalues (eV) -44.27131 -44.02824 -44.01447 -43.84876 -43.32255 -41.74346 -41.08112 -39.67605 -38.37848 -35.81077 -34.74321 -32.60718 -32.08093 -30.72081 -29.33069 -27.22896 -24.54138 -22.56659 -22.16441 -21.55353 -20.31206 -19.65169 -18.93185 -18.04225 -17.84437 -17.23489 -16.74906 -16.73859 -16.00916 -15.43419 -15.24454 -15.12834 -14.96371 -14.88919 -14.62684 -14.50348 -14.31441 -14.13465 -14.01985 -13.98122 -13.83981 -13.69197 -13.59635 -13.46986 -13.41490 -13.39183 -13.28760 -12.93273 -12.74900 -12.59933 -12.25487 -12.10202 -11.82087 -11.71082 -11.48377 -11.22101 -11.17523 -11.04550 -10.57578 -10.56022 -9.89909 -9.76428 -8.56748 -5.04850 -4.60239 -2.81070 -0.44273 0.74673 0.93938 1.13095 1.31262 1.52942 1.94310 2.46283 2.88936 3.11579 3.20920 3.34493 3.47036 3.83313 3.97479 4.04173 4.18774 4.33836 4.57340 4.61753 4.66612 4.88111 4.97834 5.00854 5.23754 5.44305 5.99555 6.15279 6.40433 6.72742 7.08284 7.14171 Molecular weight = 349.05amu Principal moments of inertia in cm(-1) A = 0.026848 B = 0.002395 C = 0.002280 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1042.661933 B =11688.473103 C =12278.865489 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.508 6.508 2 C 0.456 3.544 3 C 0.373 3.627 4 F -0.226 7.226 5 F -0.182 7.182 6 F -0.129 7.129 7 F -0.177 7.177 8 F -0.137 7.137 9 N -0.677 5.677 10 C 0.156 3.844 11 H 0.112 0.888 12 C -0.112 4.112 13 C 0.093 3.907 14 N -0.606 5.606 15 C 0.610 3.390 16 O -0.562 6.562 17 C -0.081 4.081 18 N -0.455 5.455 19 S 0.513 5.487 20 N -0.644 5.644 21 C 0.354 3.646 22 O -0.735 6.735 23 C 0.090 3.910 24 H 0.243 0.757 25 H 0.256 0.744 26 H 0.437 0.563 27 H 0.134 0.866 28 H 0.112 0.888 29 H 0.072 0.928 30 H 0.098 0.902 31 H 0.075 0.925 32 H 0.047 0.953 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 14.220 13.355 -21.806 29.258 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 -0.380 6.380 2 C 0.239 3.761 3 C 0.330 3.670 4 F -0.226 7.226 5 F -0.181 7.181 6 F -0.128 7.128 7 F -0.176 7.176 8 F -0.135 7.135 9 N -0.335 5.335 10 C 0.051 3.949 11 H 0.130 0.870 12 C -0.150 4.150 13 C -0.030 4.030 14 N -0.341 5.341 15 C 0.395 3.605 16 O -0.439 6.439 17 C -0.269 4.269 18 N -0.305 5.305 19 S 0.553 5.447 20 N -0.518 5.518 21 C 0.138 3.862 22 O -0.647 6.647 23 C -0.033 4.033 24 H 0.260 0.740 25 H 0.272 0.728 26 H 0.278 0.722 27 H 0.152 0.848 28 H 0.131 0.869 29 H 0.090 0.910 30 H 0.116 0.884 31 H 0.093 0.907 32 H 0.066 0.934 Dipole moment (debyes) X Y Z Total from point charges 13.507 12.170 -21.803 28.388 hybrid contribution -1.116 1.567 1.788 2.626 sum 12.391 13.737 -20.015 27.255 Atomic orbital electron populations 1.91143 1.14622 1.86583 1.45687 1.20786 0.89729 0.86022 0.79549 1.32798 0.61962 0.54499 1.17742 2.00000 1.99944 1.99897 1.22785 1.99919 1.89033 1.97821 1.31306 1.99910 1.97741 1.93022 1.22096 1.99918 1.89835 1.97924 1.29945 1.99913 1.97725 1.91581 1.24302 1.45320 1.11835 1.01652 1.74655 1.21917 0.97932 0.82183 0.92840 0.87015 1.23177 0.99953 0.89074 1.02826 1.22822 1.01250 0.99014 0.79896 1.48187 1.68673 1.07798 1.09477 1.16715 0.77237 0.83663 0.82920 1.90789 1.49111 1.74007 1.30011 1.22367 1.16556 0.97753 0.90215 1.72226 1.15878 1.13509 1.28857 1.81013 1.56491 1.02289 1.04932 1.77079 1.41404 1.22509 1.10773 1.21168 0.86139 0.86260 0.92645 1.93852 1.68373 1.83012 1.19511 1.22529 1.01405 0.79745 0.99658 0.74011 0.72784 0.72177 0.84809 0.86926 0.90964 0.88416 0.90676 0.93403 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 726. 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 -0.51 -10.63 12.15 -3.04 -0.04 -10.66 16 2 C 0.46 2.81 7.15 87.66 0.63 3.44 16 3 C 0.37 -0.79 5.47 71.24 0.39 -0.40 16 4 F -0.23 -8.21 16.66 44.97 0.75 -7.46 16 5 F -0.18 -3.87 15.87 44.97 0.71 -3.16 16 6 F -0.13 -3.33 13.72 44.97 0.62 -2.71 16 7 F -0.18 -3.41 15.88 44.97 0.71 -2.70 16 8 F -0.14 -3.91 13.70 44.97 0.62 -3.30 16 9 N -0.68 -0.34 5.11 -436.91 -2.23 -2.58 16 10 C 0.16 1.60 3.27 46.18 0.15 1.75 16 11 H 0.11 1.42 7.62 -2.39 -0.02 1.40 16 12 C -0.11 -0.70 6.71 31.99 0.21 -0.49 16 13 C 0.09 1.89 6.03 86.86 0.52 2.42 16 14 N -0.61 -19.38 3.33 -814.83 -2.72 -22.10 16 15 C 0.61 29.44 7.84 86.69 0.68 30.12 16 16 O -0.56 -33.12 16.05 13.48 0.22 -32.90 16 17 C -0.08 -4.13 6.62 41.98 0.28 -3.85 16 18 N -0.45 -18.03 8.03 -77.90 -0.63 -18.65 16 19 S 0.51 19.80 24.20 -56.49 -1.37 18.43 16 20 N -0.64 -36.03 12.18 -177.22 -2.16 -38.19 16 21 C 0.35 22.27 8.19 85.12 0.70 22.97 16 22 O -0.73 -56.07 17.64 -73.71 -1.30 -57.37 16 23 C 0.09 2.16 6.65 86.67 0.58 2.73 16 24 H 0.24 -3.27 7.65 -2.38 -0.02 -3.29 16 25 H 0.26 -4.16 7.65 -2.39 -0.02 -4.18 16 26 H 0.44 -4.54 8.54 -92.71 -0.79 -5.33 16 27 H 0.13 0.01 8.14 -2.39 -0.02 -0.01 16 28 H 0.11 0.18 8.01 -2.38 -0.02 0.16 16 29 H 0.07 1.47 8.14 -2.39 -0.02 1.45 16 30 H 0.10 2.26 6.01 -2.39 -0.01 2.24 16 31 H 0.07 1.72 8.02 -2.39 -0.02 1.70 16 32 H 0.05 1.44 8.14 -2.39 -0.02 1.42 16 Total: -1.00 -125.47 310.37 -3.63 -129.10 By element: Atomic # 1 Polarization: -3.48 SS G_CDS: -0.96 Total: -4.44 kcal Atomic # 6 Polarization: 54.55 SS G_CDS: 4.14 Total: 58.69 kcal Atomic # 7 Polarization: -73.79 SS G_CDS: -7.73 Total: -81.52 kcal Atomic # 8 Polarization: -99.82 SS G_CDS: -1.12 Total: -100.94 kcal Atomic # 9 Polarization: -22.73 SS G_CDS: 3.41 Total: -19.32 kcal Atomic # 16 Polarization: 19.80 SS G_CDS: -1.37 Total: 18.43 kcal Total: -125.47 -3.63 -129.10 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. REAL300031876156.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 371.712 kcal (2) G-P(sol) polarization free energy of solvation -125.470 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 246.243 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.631 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -129.101 kcal (6) G-S(sol) free energy of system = (1) + (5) 242.611 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 28.57 seconds