Wall clock time and date at job start Wed Jan 15 2020 13:44:33 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= 0 * 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 1.22243 * 1 3 3 O 1.22243 * 120.00107 * 2 1 4 4 C 1.47962 * 120.00014 * 179.73177 * 2 1 3 5 5 C 1.39095 * 119.69439 * 180.26975 * 4 2 1 6 6 C 1.39517 * 118.94537 * 179.97438 * 5 4 2 7 7 N 1.39198 * 120.83080 * 180.02562 * 6 5 4 8 8 C 1.46492 * 119.99986 * 179.97438 * 7 6 5 9 9 C 1.50700 * 109.46886 * 180.02562 * 8 7 6 10 10 C 1.38212 * 120.00130 * 270.27345 * 9 8 7 11 11 C 1.38254 * 120.00096 * 180.02562 * 10 9 8 12 12 C 1.38213 * 120.00196 * 359.97438 * 11 10 9 13 13 C 1.38254 * 119.99908 * 359.97204 * 12 11 10 14 Xx 1.81004 * 120.00134 * 179.97438 * 13 12 11 15 14 F 9.18213 * 151.75174 * 74.22461 * 5 1 2 16 15 F 1.60999 * 89.99920 * 314.99969 * 14 13 12 17 16 F 1.61000 * 89.99882 * 135.00430 * 14 13 12 18 17 F 1.61001 * 89.99660 * 45.00288 * 14 13 12 19 18 F 1.61003 * 89.99855 * 225.00165 * 14 13 12 20 19 C 1.38213 * 120.00094 * 359.82282 * 13 12 11 21 20 C 1.39345 * 118.33879 * 359.97438 * 6 5 4 22 21 C 1.38363 * 119.27735 * 0.02562 * 21 6 5 23 22 N 1.31553 * 121.00421 * 359.71804 * 22 21 6 24 23 H 0.96999 * 119.08886 * 180.02562 * 23 22 21 25 24 H 1.07996 * 120.52460 * 359.97438 * 5 4 2 26 25 H 0.97001 * 119.99451 * 0.02562 * 7 6 5 27 26 H 1.09001 * 109.47595 * 300.00023 * 8 7 6 28 27 H 1.08995 * 109.47339 * 60.00627 * 8 7 6 29 28 H 1.08001 * 119.99985 * 359.97438 * 10 9 8 30 29 H 1.08000 * 120.00088 * 179.97438 * 11 10 9 31 30 H 1.07996 * 120.00355 * 179.97438 * 12 11 10 32 31 H 1.08000 * 120.00286 * 179.97438 * 20 13 12 33 32 H 1.08005 * 120.36417 * 179.97438 * 21 6 5 34 33 H 1.08000 * 119.49876 * 179.97438 * 22 21 6 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 1.2224 0.0000 0.0000 3 8 1.8337 1.0586 0.0000 4 6 1.9622 -1.2814 0.0060 5 6 3.3532 -1.2739 0.0117 6 6 4.0349 -2.4912 0.0178 7 7 5.4263 -2.5295 0.0241 8 6 6.1235 -3.8179 0.0311 9 6 7.6122 -3.5834 0.0377 10 6 8.2997 -3.4735 -1.1562 11 6 9.6655 -3.2589 -1.1502 12 6 10.3433 -3.1537 0.0497 13 6 9.6553 -3.2625 1.2440 14 9 11.3340 -3.0039 4.2098 15 9 11.6952 -4.0969 2.2494 16 9 9.3906 -2.1539 3.3816 17 9 11.3435 -1.8473 2.2517 18 9 9.7423 -4.4034 3.3792 19 6 8.2893 -3.4728 1.2381 20 6 3.2880 -3.6676 0.0186 21 6 1.9065 -3.5920 0.0127 22 7 1.2915 -2.4291 0.0120 23 1 0.3217 -2.4085 0.0082 24 1 3.8967 -0.3407 0.0113 25 1 5.9342 -1.7031 0.0247 26 1 5.8406 -4.3794 0.9215 27 1 5.8486 -4.3846 -0.8584 28 1 7.7702 -3.5562 -2.0939 29 1 10.2028 -3.1735 -2.0831 30 1 11.4102 -2.9865 0.0545 31 1 7.7520 -3.5581 2.1710 32 1 3.7822 -4.6280 0.0229 33 1 1.3241 -4.5015 0.0129 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). 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=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300011087094.mol2 34 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 13:44:33 Heat of formation + Delta-G solvation = 364.328919 kcal Electronic energy + Delta-G solvation = -28256.396471 eV Core-core repulsion = 22987.513461 eV Total energy + Delta-G solvation = -5268.883010 eV No. of doubly occupied orbitals = 60 Molecular weight (most abundant/longest-lived isotopes) = 322.083 amu Computer time = 30.25 seconds Orbital eigenvalues (eV) -44.41806 -44.27715 -44.22052 -44.12559 -43.58095 -42.95690 -41.31902 -39.73925 -38.40448 -35.61020 -34.53657 -32.90975 -32.53314 -31.93179 -27.95114 -25.85756 -24.83432 -24.04382 -22.74474 -22.13405 -19.92117 -18.94005 -18.30702 -18.12965 -17.31949 -17.06015 -16.83088 -16.52253 -15.96189 -15.71550 -15.52523 -15.49620 -15.26605 -15.22910 -15.01684 -14.86829 -14.81766 -14.66049 -14.28471 -14.20319 -14.18053 -14.04417 -13.97462 -13.93758 -13.64735 -13.63137 -13.37175 -13.24166 -12.82060 -12.45604 -12.32842 -11.96561 -11.44253 -10.87706 -10.81367 -10.78009 -10.76807 -10.69844 -10.46762 -9.45875 -5.29522 -4.83342 -3.08500 -0.82405 -0.75153 -0.58583 -0.40207 1.49830 1.60481 1.85440 2.12179 2.61957 2.86259 2.98624 3.03817 3.27633 3.34669 3.41656 3.48784 3.60016 3.61626 3.76001 3.93701 4.22914 4.27258 4.33718 4.53537 4.59589 4.65345 4.74685 4.82582 4.86331 5.10253 5.25366 5.44580 5.67980 6.09369 7.48780 7.67191 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.699 6.699 2 C 0.499 3.501 3 O -0.688 6.688 4 C 0.103 3.897 5 C -0.162 4.162 6 C 0.314 3.686 7 N -0.698 5.698 8 C 0.146 3.854 9 C -0.048 4.048 10 C -0.052 4.052 11 C -0.040 4.040 12 C -0.109 4.109 13 C 0.312 3.688 14 F -0.218 7.218 15 F -0.158 7.158 16 F -0.167 7.167 17 F -0.161 7.161 18 F -0.161 7.161 19 C -0.101 4.101 20 C -0.201 4.201 21 C 0.183 3.817 22 N -0.461 5.461 23 H 0.447 0.553 24 H 0.154 0.846 25 H 0.420 0.580 26 H 0.119 0.881 27 H 0.155 0.845 28 H 0.218 0.782 29 H 0.218 0.782 30 H 0.175 0.825 31 H 0.178 0.822 32 H 0.225 0.775 33 H 0.257 0.743 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.843 -19.539 -13.987 24.100 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 -0.616 6.616 2 C 0.334 3.666 3 O -0.602 6.602 4 C -0.019 4.019 5 C -0.187 4.187 6 C 0.193 3.807 7 N -0.320 5.320 8 C 0.025 3.975 9 C -0.048 4.048 10 C -0.069 4.069 11 C -0.057 4.057 12 C -0.127 4.127 13 C 0.308 3.692 14 F -0.217 7.217 15 F -0.157 7.157 16 F -0.166 7.166 17 F -0.160 7.160 18 F -0.160 7.160 19 C -0.119 4.119 20 C -0.226 4.226 21 C 0.040 3.960 22 N -0.051 5.051 23 H 0.289 0.711 24 H 0.172 0.828 25 H 0.258 0.742 26 H 0.137 0.863 27 H 0.172 0.828 28 H 0.234 0.766 29 H 0.235 0.765 30 H 0.192 0.808 31 H 0.195 0.805 32 H 0.242 0.758 33 H 0.273 0.727 Dipole moment (debyes) X Y Z Total from point charges 1.734 -19.302 -14.004 23.910 hybrid contribution 0.960 1.262 1.998 2.551 sum 2.694 -18.041 -12.005 21.837 Atomic orbital electron populations 1.90882 1.18235 1.90328 1.62107 1.17280 0.85991 0.85996 0.77314 1.90886 1.73954 1.34179 1.61153 1.22742 0.94805 0.90309 0.94047 1.21401 0.90982 1.00503 1.05770 1.18281 0.85409 0.92692 0.84364 1.45205 1.01529 1.11000 1.74276 1.21101 0.82828 0.84716 1.08816 1.20023 0.96552 1.01161 0.87086 1.22427 0.93789 0.90432 1.00270 1.22110 0.94610 0.95415 0.93516 1.22335 1.05731 0.99489 0.85125 1.27747 0.81917 1.13200 0.46364 2.00000 1.49612 1.98745 1.73390 1.99920 1.57238 1.98045 1.60461 1.99920 1.26744 1.98648 1.91281 1.99920 1.66678 1.89016 1.60389 1.99919 1.37500 1.87414 1.91161 1.21957 0.87907 0.99293 1.02695 1.21990 0.91731 1.00019 1.08816 1.23736 0.95919 0.89851 0.86448 1.40442 1.15134 1.04775 1.44750 0.71058 0.82843 0.74165 0.86329 0.82759 0.76567 0.76511 0.80823 0.80510 0.75844 0.72748 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 766. 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 -0.70 -21.19 17.26 17.97 0.31 -20.88 16 2 C 0.50 11.52 8.04 70.40 0.57 12.08 16 3 O -0.69 -22.63 17.22 17.97 0.31 -22.32 16 4 C 0.10 0.08 6.74 41.76 0.28 0.37 16 5 C -0.16 1.16 9.52 22.78 0.22 1.38 16 6 C 0.31 -6.55 6.69 38.55 0.26 -6.29 16 7 N -0.70 18.20 5.71 -342.67 -1.96 16.24 16 8 C 0.15 -4.74 5.07 85.63 0.43 -4.31 16 9 C -0.05 1.30 5.25 -19.86 -0.10 1.19 16 10 C -0.05 1.59 9.70 22.27 0.22 1.81 16 11 C -0.04 1.05 10.05 22.27 0.22 1.27 16 12 C -0.11 1.67 8.62 22.27 0.19 1.86 16 13 C 0.31 -2.46 4.82 22.27 0.11 -2.35 16 14 F -0.22 -5.18 16.64 44.97 0.75 -4.43 16 15 F -0.16 -1.82 15.30 44.97 0.69 -1.13 16 16 F -0.17 -2.00 15.31 44.97 0.69 -1.32 16 17 F -0.16 -2.00 15.31 44.97 0.69 -1.31 16 18 F -0.16 -1.73 15.32 44.97 0.69 -1.04 16 19 C -0.10 1.68 8.28 22.27 0.18 1.86 16 20 C -0.20 5.73 9.39 22.57 0.21 5.94 16 21 C 0.18 -4.81 11.12 84.76 0.94 -3.87 16 22 N -0.46 5.67 4.98 -185.27 -0.92 4.74 16 23 H 0.45 -5.05 8.08 -92.71 -0.75 -5.80 16 24 H 0.15 -0.40 7.63 -2.91 -0.02 -0.42 16 25 H 0.42 -10.29 8.49 -92.71 -0.79 -11.08 16 26 H 0.12 -4.08 7.93 -2.39 -0.02 -4.10 16 27 H 0.15 -6.18 7.94 -2.39 -0.02 -6.20 16 28 H 0.22 -8.38 8.06 -2.91 -0.02 -8.41 16 29 H 0.22 -7.12 8.06 -2.91 -0.02 -7.14 16 30 H 0.17 -2.30 7.40 -2.91 -0.02 -2.32 16 31 H 0.18 -2.72 7.40 -2.91 -0.02 -2.75 16 32 H 0.22 -8.67 6.88 -2.91 -0.02 -8.69 16 33 H 0.26 -9.59 8.06 -2.91 -0.02 -9.61 16 Total: 0.00 -90.24 312.27 3.24 -87.00 By element: Atomic # 1 Polarization: -64.78 SS G_CDS: -1.73 Total: -66.51 kcal Atomic # 6 Polarization: 7.22 SS G_CDS: 3.73 Total: 10.95 kcal Atomic # 7 Polarization: 23.87 SS G_CDS: -2.88 Total: 20.99 kcal Atomic # 8 Polarization: -43.82 SS G_CDS: 0.62 Total: -43.20 kcal Atomic # 9 Polarization: -12.72 SS G_CDS: 3.50 Total: -9.22 kcal Total: -90.24 3.24 -87.00 kcal The number of atoms in the molecule is 33 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. REAL300011087094.mol2 34 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 451.332 kcal (2) G-P(sol) polarization free energy of solvation -90.245 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 361.087 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 3.242 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -87.003 kcal (6) G-S(sol) free energy of system = (1) + (5) 364.329 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 30.25 seconds