Wall clock time and date at job start Wed Jan 15 2020 13:39:38 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 1.53954 * 113.74092 * 108.32251 * 11 10 2 13 12 N 1.47582 * 86.11322 * 90.73739 * 12 11 10 14 13 C 1.34781 * 134.49086 * 204.63794 * 13 12 11 15 14 O 1.21602 * 119.99731 * 0.02562 * 14 13 12 16 15 C 1.47509 * 120.00383 * 180.02562 * 14 13 12 17 16 N 1.31175 * 122.57673 * 0.28935 * 16 14 13 18 17 S 1.56194 * 108.93541 * 179.97438 * 17 16 14 19 18 N 1.69331 * 97.39993 * 0.02562 * 18 17 16 20 19 C 1.30935 * 106.29910 * 359.74961 * 19 18 17 21 20 O 1.35793 * 123.73652 * 180.02562 * 20 19 18 22 21 C 1.47574 * 91.01804 * 24.64183 * 13 12 11 23 22 H 1.09009 * 109.47352 * 119.99681 * 3 2 1 24 23 H 1.08998 * 109.47585 * 239.99969 * 3 2 1 25 24 H 0.97000 * 119.99894 * 179.97438 * 10 2 1 26 25 H 1.09000 * 112.95151 * 336.59081 * 11 10 2 27 26 H 1.09001 * 113.76812 * 205.03823 * 12 11 10 28 27 H 1.08992 * 113.77089 * 336.43767 * 12 11 10 29 28 H 1.08998 * 113.76825 * 221.05974 * 22 13 12 30 29 H 1.09005 * 113.77330 * 89.66127 * 22 13 12 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 1.2286 -3.2003 -1.3230 12 7 2.4233 -3.8611 -0.7624 13 6 3.5098 -4.4564 -1.2931 14 8 3.6392 -4.5204 -2.5005 15 6 4.5421 -5.0302 -0.4093 16 7 4.4513 -4.9944 0.8989 17 16 5.7081 -5.6889 1.5134 18 7 6.4704 -6.0898 0.0555 19 6 5.6869 -5.6568 -0.9001 20 8 5.9627 -5.7956 -2.2224 21 6 1.9503 -3.6084 0.6125 22 1 2.5930 1.3630 0.8901 23 1 2.5930 1.3630 -0.8899 24 1 2.8568 -1.1670 0.0053 25 1 0.1440 -2.3415 0.4092 26 1 0.3899 -3.8764 -1.4892 27 1 1.4409 -2.5645 -2.1824 28 1 2.7387 -3.2983 1.2982 29 1 1.3236 -4.4044 1.0148 RHF calculation, no. of doubly occupied orbitals= 60 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 REAL300032212832.mol2 30 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 13:39:38 Heat of formation + Delta-G solvation = 294.301470 kcal Electronic energy + Delta-G solvation = -28916.774335 eV Core-core repulsion = 23399.043340 eV Total energy + Delta-G solvation = -5517.730995 eV No. of doubly occupied orbitals = 60 Molecular weight (most abundant/longest-lived isotopes) = 335.037 amu Computer time = 24.63 seconds Orbital eigenvalues (eV) -43.86483 -41.90550 -41.08155 -40.66943 -40.33710 -40.16293 -39.37442 -39.14280 -39.05521 -38.27793 -35.49312 -34.92754 -31.73432 -29.92068 -28.74880 -27.53940 -24.63381 -22.96601 -22.03369 -21.96091 -21.11662 -19.26333 -18.76256 -18.54312 -18.14381 -17.69667 -17.32528 -16.65726 -16.44454 -15.83223 -15.14933 -15.06071 -14.87188 -14.56993 -14.07950 -14.00323 -13.55146 -13.51062 -13.45895 -13.20670 -12.74345 -12.48595 -11.81722 -11.59301 -11.55825 -11.38949 -11.00454 -10.93483 -10.51109 -10.43485 -10.26803 -10.06503 -9.98181 -9.81659 -9.43201 -9.34986 -9.06511 -8.82466 -8.26250 -8.12839 -5.34039 -2.45472 -2.23896 -1.61583 -1.36408 -0.61757 -0.56462 0.25324 0.81528 0.95115 1.51105 1.74557 1.94195 2.11661 3.20032 3.20711 3.32789 3.46203 3.59407 3.81199 3.98838 4.10975 4.20389 4.46181 4.50580 4.60335 4.72718 5.31087 5.86473 6.03826 6.36523 7.24937 Molecular weight = 335.04amu Principal moments of inertia in cm(-1) A = 0.020843 B = 0.002921 C = 0.002860 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1343.081108 B = 9583.946356 C = 9787.473007 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.485 6.485 2 C 0.488 3.512 3 C 0.386 3.614 4 F -0.328 7.328 5 F -0.477 7.477 6 F -0.672 7.672 7 F -0.468 7.468 8 F -0.720 7.720 9 N -0.690 5.690 10 C 0.087 3.913 11 C 0.093 3.907 12 N -0.577 5.577 13 C 0.561 3.439 14 O -0.510 6.510 15 C 0.306 3.694 16 N -0.620 5.620 17 S 1.479 4.521 18 N -0.508 5.508 19 C 0.368 3.632 20 O -0.175 6.175 21 C 0.122 3.878 22 H 0.137 0.863 23 H 0.124 0.876 24 H 0.420 0.580 25 H 0.117 0.883 26 H 0.150 0.850 27 H 0.076 0.924 28 H 0.143 0.857 29 H 0.174 0.826 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 34.526 -69.580 11.684 78.549 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 -0.354 6.354 2 C 0.272 3.728 3 C 0.335 3.665 4 F -0.328 7.328 5 F -0.475 7.475 6 F -0.668 7.668 7 F -0.466 7.466 8 F -0.717 7.717 9 N -0.349 5.349 10 C -0.018 4.018 11 C -0.030 4.030 12 N -0.313 5.313 13 C 0.342 3.658 14 O -0.384 6.384 15 C 0.120 3.880 16 N -0.458 5.458 17 S 1.489 4.511 18 N -0.390 5.390 19 C 0.142 3.858 20 O -0.056 6.056 21 C 0.002 3.998 22 H 0.155 0.845 23 H 0.142 0.858 24 H 0.258 0.742 25 H 0.135 0.865 26 H 0.168 0.832 27 H 0.094 0.906 28 H 0.161 0.839 29 H 0.191 0.809 Dipole moment (debyes) X Y Z Total from point charges 34.440 -69.992 11.777 78.890 hybrid contribution -0.849 1.999 -2.219 3.105 sum 33.590 -67.993 9.558 76.438 Atomic orbital electron populations 1.90838 1.15722 1.85356 1.43462 1.20392 0.89080 0.85628 0.77708 1.27012 0.72873 0.61914 1.04684 1.99928 1.97059 1.37415 1.98422 1.99870 1.91495 1.61048 1.95127 1.99891 1.95356 1.83290 1.88262 1.99871 1.90516 1.63323 1.92911 1.99922 1.99589 1.86101 1.86091 1.44923 1.10246 1.01696 1.78075 1.22746 0.99631 0.82075 0.97395 1.24329 0.85845 0.94156 0.98654 1.50458 1.17792 1.49563 1.13452 1.16676 0.81798 0.81205 0.86094 1.91178 1.76303 1.57117 1.13777 1.25076 0.92399 0.79957 0.90611 1.73044 1.35423 1.26404 1.10903 1.83330 0.77542 0.87333 1.02894 1.77607 1.29263 1.23814 1.08282 1.21722 0.86388 0.85902 0.91788 1.94230 1.71359 1.27905 1.12131 1.24457 0.98326 0.94538 0.82431 0.84511 0.85793 0.74205 0.86483 0.83231 0.90589 0.83935 0.80850 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 753. 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 -33.50 12.06 -3.04 -0.04 -33.54 15 2 C 0.49 26.32 7.15 87.66 0.63 26.95 15 3 C 0.39 26.81 5.47 71.24 0.39 27.19 15 4 F -0.33 -40.27 16.66 44.97 0.75 -39.52 15 5 F -0.48 -51.11 13.72 44.97 0.62 -50.50 15 6 F -0.67 -75.87 15.87 44.97 0.71 -75.15 15 7 F -0.47 -49.21 13.70 44.97 0.62 -48.60 15 8 F -0.72 -83.00 15.88 44.97 0.71 -82.28 15 9 N -0.69 -17.53 5.36 -447.37 -2.40 -19.93 15 10 C 0.09 1.13 4.43 46.75 0.21 1.34 15 11 C 0.09 0.79 8.64 86.48 0.75 1.54 15 12 N -0.58 0.98 3.61 -840.96 -3.03 -2.06 15 13 C 0.56 -1.83 8.04 86.69 0.70 -1.13 15 14 O -0.51 -4.20 16.45 13.45 0.22 -3.98 15 15 C 0.31 -5.22 6.68 41.98 0.28 -4.94 15 16 N -0.62 16.63 9.34 -77.92 -0.73 15.90 15 17 S 1.48 -55.34 24.20 -56.49 -1.37 -56.71 15 18 N -0.51 12.59 12.18 -177.21 -2.16 10.44 15 19 C 0.37 -5.91 8.19 85.12 0.70 -5.21 15 20 O -0.18 0.60 17.64 -73.74 -1.30 -0.70 15 21 C 0.12 -0.81 7.48 86.48 0.65 -0.16 15 22 H 0.14 8.13 7.65 -2.38 -0.02 8.11 15 23 H 0.12 7.70 7.65 -2.39 -0.02 7.68 15 24 H 0.42 5.90 8.75 -92.71 -0.81 5.08 15 25 H 0.12 2.24 7.46 -2.39 -0.02 2.22 15 26 H 0.15 0.46 8.14 -2.39 -0.02 0.44 15 27 H 0.08 1.28 8.14 -2.39 -0.02 1.26 15 28 H 0.14 -1.87 7.33 -2.39 -0.02 -1.89 15 29 H 0.17 -2.59 8.14 -2.38 -0.02 -2.61 15 Total: -1.00 -316.71 296.00 -4.04 -320.75 By element: Atomic # 1 Polarization: 21.24 SS G_CDS: -0.94 Total: 20.30 kcal Atomic # 6 Polarization: 41.29 SS G_CDS: 4.29 Total: 45.58 kcal Atomic # 7 Polarization: 12.66 SS G_CDS: -8.32 Total: 4.35 kcal Atomic # 8 Polarization: -37.10 SS G_CDS: -1.12 Total: -38.22 kcal Atomic # 9 Polarization: -299.46 SS G_CDS: 3.41 Total: -296.05 kcal Atomic # 16 Polarization: -55.34 SS G_CDS: -1.37 Total: -56.71 kcal Total: -316.71 -4.04 -320.75 kcal The number of atoms in the molecule is 29 The average number of expansion shells was 15.00 The maximum number of expansion shells was 15 The minimum number of expansion shells was 15 **** 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. REAL300032212832.mol2 30 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 615.056 kcal (2) G-P(sol) polarization free energy of solvation -316.714 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 298.343 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.041 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -320.755 kcal (6) G-S(sol) free energy of system = (1) + (5) 294.301 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 24.64 seconds