Wall clock time and date at job start Wed Jan 15 2020 14:56:14 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 1.50702 * 120.00457 * 2 1 4 Xx 1.81004 * 109.46938 * 359.97438 * 3 2 1 5 4 F 4.17176 * 69.38541 * 359.97438 * 2 1 3 6 5 F 1.61010 * 89.99999 * 45.00012 * 4 3 2 7 6 F 1.60998 * 90.00239 * 224.99944 * 4 3 2 8 7 F 1.61000 * 89.99975 * 134.99515 * 4 3 2 9 8 F 1.61003 * 90.00007 * 315.00121 * 4 3 2 10 9 N 1.34777 * 119.99979 * 179.71942 * 2 1 3 11 10 C 1.47421 * 125.65004 * 175.25396 * 10 2 1 12 11 C 1.54906 * 104.83431 * 204.09438 * 11 10 2 13 12 C 1.55157 * 101.58543 * 322.99476 * 12 11 10 14 13 C 1.47021 * 125.64408 * 354.95374 * 10 2 1 15 14 C 1.52993 * 110.16372 * 298.41385 * 14 10 2 16 15 N 1.46501 * 109.47326 * 177.04937 * 15 14 10 17 16 C 1.34782 * 120.00338 * 184.88899 * 16 15 14 18 17 O 1.21600 * 119.99485 * 359.97438 * 17 16 15 19 18 C 1.47503 * 120.00259 * 179.97438 * 17 16 15 20 19 N 1.31181 * 122.57926 * 0.29306 * 19 17 16 21 20 S 1.56197 * 108.93545 * 179.97438 * 20 19 17 22 21 N 1.69338 * 97.39996 * 359.97438 * 21 20 19 23 22 C 1.30927 * 106.30074 * 359.75160 * 22 21 20 24 23 O 1.35788 * 123.74226 * 179.97438 * 23 22 21 25 24 H 1.09002 * 109.46975 * 119.99372 * 3 2 1 26 25 H 1.08994 * 109.47446 * 240.00017 * 3 2 1 27 26 H 1.08999 * 110.37190 * 322.93431 * 11 10 2 28 27 H 1.09007 * 110.36388 * 85.26018 * 11 10 2 29 28 H 1.09007 * 111.00299 * 81.06515 * 12 11 10 30 29 H 1.08998 * 111.00634 * 204.91774 * 12 11 10 31 30 H 1.08995 * 110.72463 * 153.86376 * 13 12 11 32 31 H 1.09006 * 110.72185 * 277.14053 * 13 12 11 33 32 H 1.09000 * 109.61027 * 59.58604 * 14 10 2 34 33 H 1.08999 * 109.47848 * 297.05399 * 15 14 10 35 34 H 1.09009 * 109.47019 * 57.05303 * 15 14 10 36 35 H 0.97004 * 120.00113 * 4.88842 * 16 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 1.9664 1.3051 0.0000 4 9 -0.2560 3.9046 -0.0017 5 9 -0.0756 1.9413 1.1376 6 9 1.6560 3.4204 -1.1390 7 9 1.6551 3.4208 1.1379 8 9 -0.0747 1.9409 -1.1394 9 7 1.8866 -1.1672 0.0057 10 6 3.3501 -1.3149 -0.0927 11 6 3.5678 -2.7415 -0.6557 12 6 2.4340 -3.5313 0.0500 13 6 1.2843 -2.5037 0.1174 14 6 0.5433 -2.6386 1.4490 15 7 -0.1094 -3.9486 1.5142 16 6 -0.9056 -4.2537 2.5580 17 8 -1.0819 -3.4418 3.4459 18 6 -1.5631 -5.5725 2.6233 19 7 -1.4040 -6.4878 1.6972 20 16 -2.2382 -7.7505 2.0839 21 7 -2.8770 -7.1541 3.5343 22 6 -2.3962 -5.9448 3.6778 23 8 -2.6848 -5.1386 4.7317 24 1 2.5930 1.3628 0.8901 25 1 2.5930 1.3628 -0.8899 26 1 3.7616 -0.5710 -0.7749 27 1 3.8078 -1.2218 0.8923 28 1 3.4402 -2.7580 -1.7381 29 1 4.5472 -3.1277 -0.3733 30 1 2.1437 -4.4001 -0.5408 31 1 2.7385 -3.8300 1.0531 32 1 0.5945 -2.6644 -0.7111 33 1 1.2530 -2.5450 2.2710 34 1 -0.2090 -1.8536 1.5273 35 1 0.0315 -4.5965 0.8061 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 REAL300032681306.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 14:56:14 Heat of formation + Delta-G solvation = 229.530029 kcal Electronic energy + Delta-G solvation = -33372.914555 eV Core-core repulsion = 27541.299621 eV Total energy + Delta-G solvation = -5831.614933 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 32.83 seconds Orbital eigenvalues (eV) -44.28655 -44.12354 -43.93599 -43.84928 -43.24152 -41.88896 -41.23912 -39.56877 -38.86306 -36.07039 -34.74953 -33.52515 -32.36026 -31.48959 -30.10537 -27.79386 -26.10834 -24.08794 -22.63985 -21.92026 -21.13205 -20.37743 -19.57739 -18.94155 -18.48148 -17.97670 -17.19722 -16.79846 -16.72081 -16.15389 -15.73917 -15.44454 -15.10483 -15.00306 -14.83846 -14.81631 -14.60202 -14.55949 -14.28399 -14.14781 -14.10158 -13.96688 -13.82493 -13.79919 -13.63038 -13.61018 -13.49232 -13.38266 -13.25370 -13.10878 -12.62336 -12.43174 -12.26907 -12.17195 -12.03536 -11.68789 -11.67556 -11.53966 -11.40065 -11.10504 -11.06694 -10.61988 -10.26736 -10.14695 -9.92187 -8.60520 -5.04779 -4.57710 -2.90625 -0.47537 0.69304 0.75814 0.93501 1.28893 1.51193 2.03941 2.44345 2.52624 2.93601 3.06072 3.42219 3.43534 3.64628 3.83269 4.01444 4.06827 4.18873 4.30274 4.52520 4.58369 4.60006 4.69703 4.78858 4.91656 5.11373 5.20941 5.27398 5.37284 5.84144 6.13849 6.34360 6.49644 7.06250 7.16646 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.014686 B = 0.002667 C = 0.002403 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1906.097482 B =10497.124933 C =11649.047498 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.511 6.511 2 C 0.468 3.532 3 C 0.384 3.616 4 F -0.240 7.240 5 F -0.139 7.139 6 F -0.182 7.182 7 F -0.187 7.187 8 F -0.133 7.133 9 N -0.587 5.587 10 C 0.061 3.939 11 C -0.118 4.118 12 C -0.131 4.131 13 C 0.138 3.862 14 C 0.110 3.890 15 N -0.696 5.696 16 C 0.602 3.398 17 O -0.557 6.557 18 C -0.086 4.086 19 N -0.467 5.467 20 S 0.525 5.475 21 N -0.644 5.644 22 C 0.354 3.646 23 O -0.733 6.733 24 H 0.247 0.753 25 H 0.257 0.743 26 H 0.139 0.861 27 H 0.113 0.887 28 H 0.093 0.907 29 H 0.117 0.883 30 H 0.102 0.898 31 H 0.084 0.916 32 H 0.087 0.913 33 H 0.074 0.926 34 H 0.039 0.961 35 H 0.418 0.582 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 28.350 4.881 -19.821 34.934 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 -0.387 6.387 2 C 0.254 3.746 3 C 0.341 3.659 4 F -0.240 7.240 5 F -0.138 7.138 6 F -0.181 7.181 7 F -0.186 7.186 8 F -0.132 7.132 9 N -0.322 5.322 10 C -0.057 4.057 11 C -0.155 4.155 12 C -0.169 4.169 13 C 0.035 3.965 14 C -0.015 4.015 15 N -0.351 5.351 16 C 0.384 3.616 17 O -0.433 6.433 18 C -0.274 4.274 19 N -0.317 5.317 20 S 0.564 5.436 21 N -0.518 5.518 22 C 0.138 3.862 23 O -0.646 6.646 24 H 0.263 0.737 25 H 0.273 0.727 26 H 0.156 0.844 27 H 0.131 0.869 28 H 0.112 0.888 29 H 0.135 0.865 30 H 0.120 0.880 31 H 0.102 0.898 32 H 0.105 0.895 33 H 0.093 0.907 34 H 0.058 0.942 35 H 0.256 0.744 Dipole moment (debyes) X Y Z Total from point charges 27.191 4.097 -19.619 33.779 hybrid contribution -1.281 1.742 0.976 2.372 sum 25.911 5.839 -18.643 32.450 Atomic orbital electron populations 1.91109 1.15146 1.85142 1.47308 1.20516 0.88996 0.85411 0.79714 1.32596 0.60696 0.54801 1.17772 1.99999 1.63701 1.60324 1.99994 1.99923 1.76869 1.39672 1.97345 1.99916 1.39700 1.83026 1.95448 1.99916 1.39988 1.83262 1.95435 1.99922 1.76170 1.39594 1.97478 1.48519 1.10802 1.02311 1.70587 1.23467 0.75237 1.01584 1.05431 1.22811 0.99367 0.92039 1.01317 1.22881 0.93535 0.96833 1.03625 1.21868 0.97397 0.82238 0.95016 1.21707 0.96485 0.84061 0.99227 1.45307 1.48176 1.17809 1.23813 1.16985 0.78464 0.84047 0.82150 1.90800 1.62744 1.49643 1.40101 1.22444 1.10197 0.98235 0.96533 1.71899 1.23380 1.07366 1.29053 1.80928 1.30799 1.18666 1.13186 1.77073 1.37909 1.16879 1.19899 1.21170 0.86539 0.87538 0.90965 1.93854 1.76655 1.57793 1.36250 0.73671 0.72718 0.84354 0.86859 0.88826 0.86451 0.87978 0.89755 0.89525 0.90743 0.94222 0.74421 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 698. 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 -14.37 11.67 -3.02 -0.04 -14.40 16 2 C 0.47 5.68 6.91 87.66 0.61 6.29 16 3 C 0.38 0.97 4.56 71.24 0.32 1.30 16 4 F -0.24 -9.85 16.66 44.97 0.75 -9.10 16 5 F -0.14 -4.84 13.71 44.97 0.62 -4.22 16 6 F -0.18 -4.10 15.87 44.97 0.71 -3.39 16 7 F -0.19 -4.64 15.88 44.97 0.71 -3.93 16 8 F -0.13 -4.14 13.71 44.97 0.62 -3.52 16 9 N -0.59 -3.38 3.07 -788.04 -2.42 -5.80 16 10 C 0.06 -0.42 6.65 86.85 0.58 0.16 16 11 C -0.12 0.51 7.09 31.98 0.23 0.74 16 12 C -0.13 -0.62 5.98 31.79 0.19 -0.43 16 13 C 0.14 1.77 2.94 45.35 0.13 1.90 16 14 C 0.11 2.89 5.06 86.38 0.44 3.33 16 15 N -0.70 -23.03 5.39 -466.29 -2.51 -25.54 16 16 C 0.60 29.72 7.81 86.69 0.68 30.40 16 17 O -0.56 -33.45 15.72 13.46 0.21 -33.24 16 18 C -0.09 -4.52 6.69 41.98 0.28 -4.24 16 19 N -0.47 -19.65 10.83 -77.88 -0.84 -20.49 16 20 S 0.52 21.25 24.20 -56.49 -1.37 19.88 16 21 N -0.64 -36.99 12.18 -177.21 -2.16 -39.15 16 22 C 0.35 22.83 8.19 85.12 0.70 23.53 16 23 O -0.73 -56.95 17.64 -73.69 -1.30 -58.24 16 24 H 0.25 -2.35 7.65 -2.39 -0.02 -2.37 16 25 H 0.26 -3.18 7.28 -2.39 -0.02 -3.20 16 26 H 0.14 -2.29 7.52 -2.39 -0.02 -2.31 16 27 H 0.11 -1.13 8.14 -2.38 -0.02 -1.15 16 28 H 0.09 -0.49 8.14 -2.38 -0.02 -0.50 16 29 H 0.12 -0.88 8.14 -2.39 -0.02 -0.90 16 30 H 0.10 0.43 8.14 -2.39 -0.02 0.41 16 31 H 0.08 0.57 7.79 -2.38 -0.02 0.55 16 32 H 0.09 1.32 8.14 -2.39 -0.02 1.30 16 33 H 0.07 1.87 8.07 -2.39 -0.02 1.85 16 34 H 0.04 1.41 6.96 -2.38 -0.02 1.39 16 35 H 0.42 11.11 7.67 -92.71 -0.71 10.40 16 Total: -1.00 -128.91 332.03 -3.78 -132.69 By element: Atomic # 1 Polarization: 6.40 SS G_CDS: -0.92 Total: 5.49 kcal Atomic # 6 Polarization: 58.81 SS G_CDS: 4.15 Total: 62.96 kcal Atomic # 7 Polarization: -83.05 SS G_CDS: -7.93 Total: -90.98 kcal Atomic # 8 Polarization: -104.76 SS G_CDS: -1.12 Total: -105.89 kcal Atomic # 9 Polarization: -27.56 SS G_CDS: 3.41 Total: -24.15 kcal Atomic # 16 Polarization: 21.25 SS G_CDS: -1.37 Total: 19.88 kcal Total: -128.91 -3.78 -132.69 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. REAL300032681306.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 362.221 kcal (2) G-P(sol) polarization free energy of solvation -128.911 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 233.310 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.780 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -132.691 kcal (6) G-S(sol) free energy of system = (1) + (5) 229.530 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 32.83 seconds