Wall clock time and date at job start Wed Jan 15 2020 12:55:12 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 C 1.55161 * 110.71745 * 160.02005 * 11 10 2 13 12 C 1.54916 * 101.57977 * 153.86545 * 12 11 10 14 13 N 1.47427 * 104.83095 * 322.99194 * 13 12 11 15 14 C 1.34777 * 125.64668 * 204.16692 * 14 13 12 16 15 O 1.21585 * 120.00213 * 179.97438 * 15 14 13 17 16 C 1.47513 * 119.99863 * 359.97389 * 15 14 13 18 17 N 1.31174 * 122.58118 * 0.28983 * 17 15 14 19 18 S 1.56194 * 108.93740 * 179.97438 * 18 17 15 20 19 N 1.69345 * 97.40054 * 0.02562 * 19 18 17 21 20 C 1.30931 * 106.29369 * 359.74975 * 20 19 18 22 21 O 1.35787 * 123.73369 * 179.97438 * 21 20 19 23 22 C 1.47018 * 108.70389 * 24.12898 * 14 13 12 24 23 H 1.09009 * 109.47352 * 119.99681 * 3 2 1 25 24 H 1.08998 * 109.47585 * 239.99969 * 3 2 1 26 25 H 0.97000 * 119.99894 * 179.97438 * 10 2 1 27 26 H 1.09002 * 110.64435 * 36.68525 * 11 10 2 28 27 H 1.09004 * 111.00521 * 271.93475 * 12 11 10 29 28 H 1.08993 * 111.00373 * 35.79354 * 12 11 10 30 29 H 1.09000 * 110.36680 * 81.82918 * 13 12 11 31 30 H 1.08999 * 110.36610 * 204.15169 * 13 12 11 32 31 H 1.09001 * 109.88072 * 239.52327 * 23 14 13 33 32 H 1.08997 * 109.87977 * 118.35952 * 23 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 -0.2562 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 6 2.0613 -3.5954 -0.4789 12 6 1.4111 -4.8155 0.2201 13 7 0.9889 -4.3133 1.5403 14 6 0.8043 -5.0644 2.6441 15 8 0.4539 -4.5409 3.6841 16 6 1.0275 -6.5215 2.5904 17 7 1.4110 -7.1376 1.4977 18 16 1.5490 -8.6642 1.7984 19 7 1.0994 -8.6067 3.4300 20 6 0.8518 -7.3494 3.6988 21 8 0.4588 -6.9023 4.9192 22 6 0.8035 -2.8574 1.4537 23 1 2.5930 1.3630 0.8901 24 1 2.5930 1.3630 -0.8899 25 1 2.8568 -1.1670 0.0053 26 1 0.2540 -2.3625 -0.5988 27 1 2.0150 -3.6960 -1.5633 28 1 3.0892 -3.4556 -0.1444 29 1 0.5476 -5.1623 -0.3477 30 1 2.1385 -5.6191 0.3347 31 1 1.4676 -2.3566 2.1582 32 1 -0.2333 -2.6022 1.6728 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 REAL300031997766.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 12:55:12 Heat of formation + Delta-G solvation = 242.589040 kcal Electronic energy + Delta-G solvation = -30896.487604 eV Core-core repulsion = 25220.976571 eV Total energy + Delta-G solvation = -5675.511033 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 349.053 amu Computer time = 27.76 seconds Orbital eigenvalues (eV) -44.27215 -44.02907 -44.01572 -43.85005 -43.32326 -41.75476 -41.08179 -39.68386 -38.38480 -35.81558 -34.74557 -32.60924 -32.08442 -30.72378 -29.33233 -27.23072 -24.55125 -22.57425 -22.16576 -21.53817 -20.31430 -19.65317 -18.92187 -18.04784 -17.86463 -17.23397 -16.75117 -16.74090 -16.01762 -15.43829 -15.24594 -15.13160 -14.96461 -14.89202 -14.62815 -14.51348 -14.31316 -14.13627 -14.02098 -13.98154 -13.84095 -13.69322 -13.59872 -13.47569 -13.41717 -13.39312 -13.28839 -12.92816 -12.72811 -12.60054 -12.25586 -12.10250 -11.82457 -11.71195 -11.48604 -11.22219 -11.17535 -11.04877 -10.57669 -10.56354 -9.90100 -9.76469 -8.56844 -5.04950 -4.60337 -2.81026 -0.44460 0.74563 0.94010 1.13229 1.31182 1.52693 1.94518 2.46052 2.89044 3.11458 3.20808 3.33456 3.47732 3.83031 3.97284 4.03893 4.18713 4.34032 4.57388 4.61685 4.66649 4.88320 4.97825 5.00864 5.23813 5.44797 5.99702 6.15177 6.40276 6.73016 7.08179 7.14059 Molecular weight = 349.05amu Principal moments of inertia in cm(-1) A = 0.026598 B = 0.002410 C = 0.002291 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1052.443496 B =11615.475261 C =12217.355195 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 -0.129 7.129 6 F -0.182 7.182 7 F -0.137 7.137 8 F -0.177 7.177 9 N -0.677 5.677 10 C 0.157 3.843 11 C -0.112 4.112 12 C 0.092 3.908 13 N -0.605 5.605 14 C 0.610 3.390 15 O -0.562 6.562 16 C -0.081 4.081 17 N -0.455 5.455 18 S 0.513 5.487 19 N -0.644 5.644 20 C 0.354 3.646 21 O -0.735 6.735 22 C 0.090 3.910 23 H 0.243 0.757 24 H 0.256 0.744 25 H 0.437 0.563 26 H 0.112 0.888 27 H 0.135 0.865 28 H 0.112 0.888 29 H 0.073 0.927 30 H 0.098 0.902 31 H 0.073 0.927 32 H 0.046 0.954 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 15.090 12.830 -21.980 29.588 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 -0.128 7.128 6 F -0.181 7.181 7 F -0.135 7.135 8 F -0.176 7.176 9 N -0.335 5.335 10 C 0.052 3.948 11 C -0.150 4.150 12 C -0.030 4.030 13 N -0.341 5.341 14 C 0.395 3.605 15 O -0.439 6.439 16 C -0.269 4.269 17 N -0.305 5.305 18 S 0.553 5.447 19 N -0.518 5.518 20 C 0.138 3.862 21 O -0.648 6.648 22 C -0.034 4.034 23 H 0.260 0.740 24 H 0.272 0.728 25 H 0.279 0.721 26 H 0.130 0.870 27 H 0.153 0.847 28 H 0.131 0.869 29 H 0.091 0.909 30 H 0.116 0.884 31 H 0.092 0.908 32 H 0.065 0.935 Dipole moment (debyes) X Y Z Total from point charges 14.374 11.646 -21.945 28.703 hybrid contribution -1.187 1.614 1.747 2.658 sum 13.187 13.260 -20.198 27.526 Atomic orbital electron populations 1.91145 1.14636 1.86590 1.45659 1.20795 0.89737 0.86040 0.79576 1.32798 0.61961 0.54494 1.17743 2.00000 1.99949 1.99905 1.22781 1.99910 1.97743 1.92988 1.22124 1.99919 1.89049 1.97821 1.31294 1.99913 1.97725 1.91597 1.24302 1.99918 1.89808 1.97923 1.29955 1.45324 1.11836 1.01634 1.74666 1.21926 0.97673 0.82239 0.92953 1.23179 0.99508 0.89080 1.03231 1.22835 1.00686 0.98804 0.80691 1.48110 1.67576 1.08013 1.10378 1.16718 0.77382 0.83778 0.82668 1.90788 1.48397 1.72797 1.31952 1.22359 1.16029 0.97672 0.90832 1.72227 1.15971 1.12895 1.29361 1.81011 1.55594 1.03091 1.04980 1.77081 1.40644 1.22016 1.12022 1.21167 0.86285 0.86306 0.92457 1.93852 1.67053 1.81800 1.22052 1.22468 1.01316 0.79952 0.99640 0.74020 0.72764 0.72148 0.87010 0.84698 0.86920 0.90917 0.88407 0.90819 0.93543 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 715. 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 -10.74 12.19 -3.04 -0.04 -10.78 16 2 C 0.46 2.87 7.15 87.66 0.63 3.49 16 3 C 0.37 -0.75 5.47 71.24 0.39 -0.36 16 4 F -0.23 -8.25 16.66 44.97 0.75 -7.50 16 5 F -0.13 -3.34 13.72 44.97 0.62 -2.73 16 6 F -0.18 -3.89 15.87 44.97 0.71 -3.18 16 7 F -0.14 -3.95 13.70 44.97 0.62 -3.33 16 8 F -0.18 -3.42 15.88 44.97 0.71 -2.71 16 9 N -0.68 -0.35 5.13 -436.91 -2.24 -2.59 16 10 C 0.16 1.61 3.24 46.18 0.15 1.76 16 11 C -0.11 -0.69 6.69 31.99 0.21 -0.47 16 12 C 0.09 1.88 6.04 86.86 0.52 2.41 16 13 N -0.61 -19.46 3.33 -815.57 -2.71 -22.17 16 14 C 0.61 29.53 7.84 86.69 0.68 30.21 16 15 O -0.56 -33.27 16.05 13.50 0.22 -33.05 16 16 C -0.08 -4.14 6.62 41.98 0.28 -3.86 16 17 N -0.45 -18.03 8.03 -77.90 -0.63 -18.65 16 18 S 0.51 19.82 24.20 -56.49 -1.37 18.45 16 19 N -0.64 -36.06 12.18 -177.22 -2.16 -38.21 16 20 C 0.35 22.30 8.19 85.12 0.70 23.00 16 21 O -0.73 -56.16 17.64 -73.68 -1.30 -57.46 16 22 C 0.09 2.18 6.62 86.73 0.57 2.75 16 23 H 0.24 -3.25 7.65 -2.38 -0.02 -3.27 16 24 H 0.26 -4.16 7.65 -2.39 -0.02 -4.18 16 25 H 0.44 -4.59 8.52 -92.71 -0.79 -5.38 16 26 H 0.11 1.40 7.69 -2.39 -0.02 1.38 16 27 H 0.13 -0.04 8.14 -2.39 -0.02 -0.06 16 28 H 0.11 0.17 8.00 -2.39 -0.02 0.15 16 29 H 0.07 1.47 8.14 -2.39 -0.02 1.45 16 30 H 0.10 2.25 6.01 -2.39 -0.01 2.24 16 31 H 0.07 1.73 8.03 -2.39 -0.02 1.71 16 32 H 0.05 1.42 8.14 -2.39 -0.02 1.40 16 Total: -1.00 -125.91 310.40 -3.64 -129.55 By element: Atomic # 1 Polarization: -3.60 SS G_CDS: -0.96 Total: -4.55 kcal Atomic # 6 Polarization: 54.79 SS G_CDS: 4.13 Total: 58.92 kcal Atomic # 7 Polarization: -73.89 SS G_CDS: -7.74 Total: -81.63 kcal Atomic # 8 Polarization: -100.17 SS G_CDS: -1.12 Total: -101.29 kcal Atomic # 9 Polarization: -22.86 SS G_CDS: 3.41 Total: -19.45 kcal Atomic # 16 Polarization: 19.82 SS G_CDS: -1.37 Total: 18.45 kcal Total: -125.91 -3.64 -129.55 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. REAL300031997766.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 372.137 kcal (2) G-P(sol) polarization free energy of solvation -125.910 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 246.227 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.638 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -129.548 kcal (6) G-S(sol) free energy of system = (1) + (5) 242.589 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 27.77 seconds