Wall clock time and date at job start Mon Jan 13 2020 18:33:07 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 1.21923 * 1 3 3 O 1.21924 * 119.99531 * 2 1 4 4 C 1.50693 * 120.00508 * 179.73053 * 2 1 3 5 5 C 1.53004 * 109.47217 * 359.97438 * 4 2 1 6 6 C 1.50689 * 109.47549 * 179.97438 * 5 4 2 7 7 O 1.21283 * 120.00114 * 0.02562 * 6 5 4 8 8 N 1.34778 * 120.00514 * 179.97438 * 6 5 4 9 9 C 1.46498 * 120.00269 * 180.02562 * 8 6 5 10 10 C 1.50708 * 109.47019 * 180.02562 * 9 8 6 11 11 C 1.38213 * 119.99615 * 270.26996 * 10 9 8 12 12 C 1.38257 * 119.99614 * 179.97438 * 11 10 9 13 13 C 1.38217 * 119.99931 * 359.97438 * 12 11 10 14 14 C 1.38249 * 120.00378 * 359.97438 * 13 12 11 15 Xx 1.81001 * 120.00222 * 179.97438 * 14 13 12 16 15 F 9.19541 * 132.93931 * 218.15782 * 5 1 2 17 16 F 1.61000 * 89.99964 * 314.99593 * 15 14 13 18 17 F 1.61000 * 90.00035 * 134.99593 * 15 14 13 19 18 F 1.61005 * 89.99822 * 44.99912 * 15 14 13 20 19 F 1.60992 * 89.99854 * 224.99662 * 15 14 13 21 20 C 1.38216 * 119.99731 * 359.81310 * 14 13 12 22 21 H 1.08996 * 109.48014 * 119.99946 * 4 2 1 23 22 H 1.09003 * 109.47072 * 240.00388 * 4 2 1 24 23 H 1.09004 * 109.46841 * 300.00796 * 5 4 2 25 24 H 1.09008 * 109.46635 * 60.00100 * 5 4 2 26 25 H 0.97000 * 119.99350 * 0.02562 * 8 6 5 27 26 H 1.08998 * 109.46797 * 299.99696 * 9 8 6 28 27 H 1.08994 * 109.47567 * 60.00271 * 9 8 6 29 28 H 1.07990 * 120.00199 * 359.97438 * 11 10 9 30 29 H 1.07996 * 119.99644 * 179.97438 * 12 11 10 31 30 H 1.08006 * 119.99388 * 179.97438 * 13 12 11 32 31 H 1.08000 * 120.00034 * 180.02562 * 21 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3050 0.0061 5 6 0.9787 -2.4680 0.0123 6 6 1.7322 -3.7730 0.0178 7 8 2.9450 -3.7730 0.0173 8 7 1.0584 -4.9402 0.0242 9 6 1.7910 -6.2089 0.0301 10 6 0.8117 -7.3544 0.0360 11 6 0.3588 -7.8702 1.2357 12 6 -0.5399 -8.9207 1.2411 13 6 -0.9859 -9.4548 0.0468 14 6 -0.5337 -8.9382 -1.1532 15 9 -1.6328 -10.2627 -4.1082 16 9 -0.8934 -11.1228 -2.1361 17 9 -1.3411 -8.1533 -3.2980 18 9 -2.6248 -9.6441 -2.1518 19 9 0.3902 -9.6320 -3.2822 20 6 0.3614 -7.8851 -1.1586 21 1 2.5995 -1.3670 -0.8835 22 1 2.5994 -1.3585 0.8964 23 1 0.3523 -2.4058 0.9022 24 1 0.3517 -2.4146 -0.8779 25 1 0.0884 -4.9402 0.0249 26 1 2.4169 -6.2711 -0.8601 27 1 2.4183 -6.2622 0.9199 28 1 0.7070 -7.4526 2.1687 29 1 -0.8935 -9.3240 2.1785 30 1 -1.6877 -10.2758 0.0511 31 1 0.7144 -7.4812 -2.0960 RHF calculation, no. of doubly occupied orbitals= 57 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300000721110.mol2 32 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 18:33:07 Heat of formation + Delta-G solvation = 182.840312 kcal Electronic energy + Delta-G solvation = -25822.845528 eV Core-core repulsion = 20691.170461 eV Total energy + Delta-G solvation = -5131.675067 eV No. of doubly occupied orbitals = 57 Molecular weight (most abundant/longest-lived isotopes) = 300.080 amu Computer time = 18.40 seconds Orbital eigenvalues (eV) -44.36805 -44.22280 -44.17516 -44.07827 -43.51473 -41.45509 -40.60267 -39.51666 -36.26506 -35.00859 -33.64824 -32.81133 -32.37708 -28.19369 -25.66787 -23.98527 -22.62853 -21.54704 -19.98884 -18.46524 -17.97884 -17.35953 -17.15246 -16.84845 -16.17439 -15.77326 -15.73641 -15.61350 -15.21974 -15.21518 -14.96456 -14.80092 -14.62352 -14.35575 -14.34344 -14.14961 -14.11194 -14.03559 -14.00906 -13.88576 -13.60198 -13.59693 -13.45586 -13.26821 -12.80860 -12.64677 -12.27299 -12.02445 -11.91655 -11.38980 -11.18825 -10.76436 -10.62026 -10.35286 -10.29921 -10.20030 -9.61828 -5.24148 -4.78392 -3.09061 -0.70190 -0.53772 1.58844 1.77477 2.31497 2.67085 2.92579 3.00954 3.33560 3.45980 3.64336 3.79016 3.85297 4.12904 4.25581 4.31345 4.36706 4.49428 4.59363 4.70279 4.76168 4.85333 4.94519 5.06824 5.12308 5.14929 5.33043 6.43449 7.18047 7.97329 8.28626 Molecular weight = 300.08amu Principal moments of inertia in cm(-1) A = 0.021297 B = 0.003248 C = 0.003082 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1314.434736 B = 8617.965035 C = 9082.339490 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.724 6.724 2 C 0.467 3.533 3 O -0.750 6.750 4 C -0.149 4.149 5 C -0.109 4.109 6 C 0.528 3.472 7 O -0.573 6.573 8 N -0.717 5.717 9 C 0.157 3.843 10 C -0.041 4.041 11 C -0.057 4.057 12 C -0.027 4.027 13 C -0.101 4.101 14 C 0.321 3.679 15 F -0.220 7.220 16 F -0.157 7.157 17 F -0.164 7.164 18 F -0.153 7.153 19 F -0.169 7.169 20 C -0.107 4.107 21 H 0.065 0.935 22 H 0.072 0.928 23 H 0.104 0.896 24 H 0.094 0.906 25 H 0.418 0.582 26 H 0.079 0.921 27 H 0.117 0.883 28 H 0.208 0.792 29 H 0.232 0.768 30 H 0.189 0.811 31 H 0.166 0.834 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.052 -30.360 9.865 32.068 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 -0.642 6.642 2 C 0.307 3.693 3 O -0.670 6.670 4 C -0.189 4.189 5 C -0.149 4.149 6 C 0.316 3.684 7 O -0.452 6.452 8 N -0.372 5.372 9 C 0.035 3.965 10 C -0.042 4.042 11 C -0.075 4.075 12 C -0.044 4.044 13 C -0.118 4.118 14 C 0.317 3.683 15 F -0.220 7.220 16 F -0.155 7.155 17 F -0.163 7.163 18 F -0.152 7.152 19 F -0.168 7.168 20 C -0.125 4.125 21 H 0.084 0.916 22 H 0.090 0.910 23 H 0.122 0.878 24 H 0.112 0.888 25 H 0.256 0.744 26 H 0.098 0.902 27 H 0.135 0.865 28 H 0.225 0.775 29 H 0.248 0.752 30 H 0.206 0.794 31 H 0.184 0.816 Dipole moment (debyes) X Y Z Total from point charges -2.369 -30.008 9.887 31.684 hybrid contribution -0.707 -0.335 -2.074 2.217 sum -3.076 -30.343 7.813 31.484 Atomic orbital electron populations 1.90549 1.19283 1.91615 1.62721 1.19323 0.86420 0.88541 0.75033 1.90587 1.74722 1.37776 1.63880 1.21922 0.98957 0.95550 1.02496 1.21218 0.98249 0.89778 1.05612 1.20670 0.87494 0.85905 0.74347 1.90680 1.15594 1.88158 1.50812 1.45866 1.11276 1.04106 1.75909 1.20419 0.91873 0.78425 1.05828 1.19906 0.98496 0.97542 0.88224 1.22340 0.92605 0.93254 0.99292 1.22150 0.94277 0.93837 0.94092 1.22388 1.02108 1.03345 0.83969 1.27686 0.99783 0.94165 0.46711 2.00000 1.74473 1.65402 1.82152 1.99918 1.94052 1.59075 1.62487 1.99922 1.85284 1.38740 1.92368 1.99918 1.63763 1.88373 1.63122 1.99921 1.48596 1.75439 1.92804 1.21744 0.95447 0.93192 1.02084 0.91625 0.90974 0.87757 0.88764 0.74440 0.90237 0.86495 0.77484 0.75169 0.79390 0.81627 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 597. 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 -0.72 -49.63 16.88 19.05 0.32 -49.31 16 2 C 0.47 30.61 8.05 71.23 0.57 31.18 16 3 O -0.75 -55.68 18.00 19.04 0.34 -55.34 16 4 C -0.15 -7.36 5.07 29.85 0.15 -7.21 16 5 C -0.11 -3.94 4.99 29.85 0.15 -3.79 16 6 C 0.53 14.90 7.83 87.65 0.69 15.58 16 7 O -0.57 -20.37 15.98 -3.04 -0.05 -20.42 16 8 N -0.72 -11.01 5.55 -466.80 -2.59 -13.60 16 9 C 0.16 1.41 5.80 85.64 0.50 1.91 16 10 C -0.04 -0.13 5.25 -19.86 -0.10 -0.24 16 11 C -0.06 0.27 9.70 22.27 0.22 0.49 16 12 C -0.03 0.17 10.05 22.27 0.22 0.40 16 13 C -0.10 -0.29 8.62 22.27 0.19 -0.10 16 14 C 0.32 4.11 4.82 22.27 0.11 4.21 16 15 F -0.22 -8.67 16.66 44.97 0.75 -7.92 16 16 F -0.16 -4.25 15.31 44.97 0.69 -3.56 16 17 F -0.16 -5.16 15.31 44.97 0.69 -4.47 16 18 F -0.15 -4.25 15.32 44.97 0.69 -3.56 16 19 F -0.17 -5.15 15.31 44.97 0.69 -4.46 16 20 C -0.11 -1.04 8.28 22.27 0.18 -0.85 16 21 H 0.07 3.21 8.10 -2.39 -0.02 3.19 16 22 H 0.07 3.44 8.10 -2.39 -0.02 3.42 16 23 H 0.10 3.55 8.10 -2.38 -0.02 3.53 16 24 H 0.09 3.41 8.10 -2.38 -0.02 3.39 16 25 H 0.42 4.37 8.46 -92.71 -0.78 3.59 16 26 H 0.08 0.96 8.08 -2.39 -0.02 0.94 16 27 H 0.12 0.74 8.09 -2.39 -0.02 0.72 16 28 H 0.21 -2.24 8.06 -2.92 -0.02 -2.27 16 29 H 0.23 -3.55 8.06 -2.91 -0.02 -3.57 16 30 H 0.19 0.34 7.40 -2.91 -0.02 0.32 16 31 H 0.17 2.17 7.40 -2.91 -0.02 2.15 16 Total: -1.00 -109.05 300.71 3.41 -105.64 By element: Atomic # 1 Polarization: 16.41 SS G_CDS: -0.99 Total: 15.42 kcal Atomic # 6 Polarization: 38.71 SS G_CDS: 2.88 Total: 41.58 kcal Atomic # 7 Polarization: -11.01 SS G_CDS: -2.59 Total: -13.60 kcal Atomic # 8 Polarization: -125.67 SS G_CDS: 0.62 Total: -125.06 kcal Atomic # 9 Polarization: -27.48 SS G_CDS: 3.50 Total: -23.98 kcal Total: -109.05 3.41 -105.64 kcal The number of atoms in the molecule is 31 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. REAL300000721110.mol2 32 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 288.478 kcal (2) G-P(sol) polarization free energy of solvation -109.052 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 179.426 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 3.414 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -105.638 kcal (6) G-S(sol) free energy of system = (1) + (5) 182.840 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 18.40 seconds