Wall clock time and date at job start Mon Jan 13 2020 17:30:04 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 1.21917 * 120.00407 * 2 1 4 4 C 1.50700 * 119.99564 * 179.72438 * 2 1 3 5 5 C 1.53023 * 109.64586 * 31.05760 * 4 2 1 6 6 C 1.50067 * 110.14971 * 169.11982 * 5 4 2 7 7 C 1.29445 * 124.07609 * 342.89447 * 6 5 4 8 8 C 1.50074 * 124.07183 * 0.46244 * 7 6 5 9 9 C 1.53044 * 110.14064 * 342.83840 * 8 7 6 10 10 C 1.50697 * 109.64430 * 289.75075 * 9 8 7 11 11 O 1.21293 * 120.00132 * 30.11811 * 10 9 8 12 12 N 1.34774 * 120.00535 * 210.12117 * 10 9 8 13 13 C 1.39925 * 120.00551 * 184.57718 * 12 10 9 14 14 C 1.38850 * 120.07144 * 144.40442 * 13 12 10 15 15 C 1.38134 * 119.92532 * 180.02562 * 14 13 12 16 16 C 1.38257 * 120.07500 * 0.02562 * 15 14 13 17 17 C 1.38309 * 120.13807 * 0.02562 * 16 15 14 18 Xx 1.81000 * 119.96310 * 179.97438 * 17 16 15 19 18 F 9.40035 * 107.40478 * 256.59249 * 2 1 3 20 19 F 1.61000 * 90.00042 * 315.00156 * 18 17 16 21 20 F 1.60996 * 90.00118 * 134.99869 * 18 17 16 22 21 F 1.61005 * 90.00107 * 44.99841 * 18 17 16 23 22 F 1.60997 * 90.00053 * 224.99977 * 18 17 16 24 23 C 1.38093 * 120.06934 * 359.67706 * 17 16 15 25 24 H 1.09003 * 109.63796 * 270.41883 * 4 2 1 26 25 H 1.09003 * 109.35245 * 289.32863 * 5 4 2 27 26 H 1.08998 * 109.35895 * 48.90999 * 5 4 2 28 27 H 1.07998 * 117.95832 * 162.86518 * 6 5 4 29 28 H 1.07989 * 117.96127 * 180.45007 * 7 6 5 30 29 H 1.08999 * 109.34999 * 103.06068 * 8 7 6 31 30 H 1.08997 * 109.35625 * 222.64303 * 8 7 6 32 31 H 1.08994 * 109.64513 * 169.11739 * 9 8 7 33 32 H 0.97008 * 119.99517 * 4.56645 * 12 10 9 34 33 H 1.08002 * 120.03730 * 359.97438 * 14 13 12 35 34 H 1.08002 * 119.96079 * 180.02562 * 15 14 13 36 35 H 1.07996 * 119.93140 * 179.97438 * 16 15 14 37 36 H 1.08005 * 120.03246 * 179.97438 * 24 17 16 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 1.8289 1.0558 0.0000 4 6 1.9726 -1.3051 0.0063 5 6 1.1606 -2.3715 -0.7321 6 6 2.0016 -3.5923 -0.9652 7 6 3.2935 -3.6090 -0.8858 8 6 4.1302 -2.4122 -0.5397 9 6 3.3140 -1.1297 -0.7169 10 6 3.0715 -0.8820 -2.1834 11 8 2.9905 -1.8175 -2.9512 12 7 2.9448 0.3790 -2.6421 13 6 2.6247 0.6062 -3.9851 14 6 1.8079 1.6732 -4.3348 15 6 1.4934 1.8944 -5.6615 16 6 1.9906 1.0545 -6.6408 17 6 2.8036 -0.0098 -6.2956 18 9 4.0311 -2.0799 -8.7255 19 9 1.9966 -1.1594 -8.2693 20 9 4.9060 -1.0540 -6.8936 21 9 3.8308 0.1728 -8.4819 22 9 3.0719 -2.3863 -6.6809 23 6 3.1267 -0.2327 -4.9716 24 1 2.1493 -1.6212 1.0344 25 1 0.2902 -2.6411 -0.1340 26 1 0.8284 -1.9732 -1.6907 27 1 1.4975 -4.5144 -1.2143 28 1 3.8007 -4.5423 -1.0805 29 1 4.4611 -2.4901 0.4959 30 1 5.0014 -2.3791 -1.1938 31 1 3.8554 -0.2882 -0.2847 32 1 3.0753 1.1291 -2.0409 33 1 1.4181 2.3289 -3.5702 34 1 0.8584 2.7244 -5.9342 35 1 1.7429 1.2294 -7.6773 36 1 3.7614 -1.0642 -4.7027 RHF calculation, no. of doubly occupied orbitals= 64 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300000674679.mol2 37 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 17:30:04 Heat of formation + Delta-G solvation = 219.654955 kcal Electronic energy + Delta-G solvation = -33073.438699 eV Core-core repulsion = 27531.370135 eV Total energy + Delta-G solvation = -5542.068565 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 338.095 amu Computer time = 37.91 seconds Orbital eigenvalues (eV) -44.35468 -44.21676 -44.15350 -44.06297 -43.48934 -42.44478 -40.91497 -39.42545 -37.90428 -36.11538 -34.84905 -32.68355 -32.41313 -31.71500 -30.94916 -25.83892 -24.73515 -24.23882 -23.31726 -21.77671 -20.00656 -19.55032 -18.69737 -18.04786 -17.45372 -17.22570 -17.04006 -16.30931 -15.72572 -15.60915 -15.40328 -15.26030 -15.22478 -15.07079 -14.96026 -14.85682 -14.73322 -14.32895 -14.15984 -14.12629 -14.08024 -14.00045 -13.90519 -13.86951 -13.63975 -13.58926 -13.56917 -13.46295 -13.40856 -13.23207 -12.70136 -12.25945 -12.00765 -11.86355 -11.77907 -11.39691 -11.35915 -10.99518 -10.75030 -10.20955 -10.12480 -9.84205 -9.77372 -9.40136 -5.22731 -4.77046 -3.17672 -0.73004 -0.51176 1.24065 1.48948 1.68045 2.00967 2.79912 3.00471 3.09309 3.32420 3.58116 3.60714 3.67881 3.70622 3.75503 4.19405 4.25534 4.29689 4.39087 4.40165 4.43843 4.47457 4.67034 4.68757 4.73683 4.86563 4.89925 4.93295 5.03273 5.10633 5.24107 5.25679 5.74721 6.05710 6.11209 6.84233 8.07353 8.43529 Molecular weight = 338.10amu Principal moments of inertia in cm(-1) A = 0.015054 B = 0.004506 C = 0.003889 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1859.526434 B = 6213.086407 C = 7198.701011 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.733 6.733 2 C 0.484 3.516 3 O -0.709 6.709 4 C -0.137 4.137 5 C -0.059 4.059 6 C -0.161 4.161 7 C -0.142 4.142 8 C -0.071 4.071 9 C -0.084 4.084 10 C 0.525 3.475 11 O -0.532 6.532 12 N -0.656 5.656 13 C 0.203 3.797 14 C -0.114 4.114 15 C 0.002 3.998 16 C -0.117 4.117 17 C 0.351 3.649 18 F -0.224 7.224 19 F -0.156 7.156 20 F -0.173 7.173 21 F -0.148 7.148 22 F -0.162 7.162 23 C -0.152 4.152 24 H 0.094 0.906 25 H 0.059 0.941 26 H 0.036 0.964 27 H 0.107 0.893 28 H 0.121 0.879 29 H 0.108 0.892 30 H 0.085 0.915 31 H 0.112 0.888 32 H 0.438 0.562 33 H 0.191 0.809 34 H 0.247 0.753 35 H 0.202 0.798 36 H 0.166 0.834 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.985 5.747 -5.771 9.067 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 -0.651 6.651 2 C 0.322 3.678 3 O -0.626 6.626 4 C -0.158 4.158 5 C -0.097 4.097 6 C -0.179 4.179 7 C -0.160 4.160 8 C -0.108 4.108 9 C -0.105 4.105 10 C 0.315 3.685 11 O -0.407 6.407 12 N -0.303 5.303 13 C 0.105 3.895 14 C -0.134 4.134 15 C -0.015 4.015 16 C -0.135 4.135 17 C 0.345 3.655 18 F -0.224 7.224 19 F -0.154 7.154 20 F -0.172 7.172 21 F -0.147 7.147 22 F -0.161 7.161 23 C -0.173 4.173 24 H 0.112 0.888 25 H 0.077 0.923 26 H 0.054 0.946 27 H 0.125 0.875 28 H 0.138 0.862 29 H 0.126 0.874 30 H 0.104 0.896 31 H 0.130 0.870 32 H 0.281 0.719 33 H 0.208 0.792 34 H 0.263 0.737 35 H 0.219 0.781 36 H 0.183 0.817 Dipole moment (debyes) X Y Z Total from point charges 3.734 5.416 -6.143 9.000 hybrid contribution 0.601 -1.319 -0.484 1.528 sum 4.334 4.097 -6.627 8.916 Atomic orbital electron populations 1.90628 1.20263 1.91242 1.63011 1.18778 0.85963 0.87745 0.75267 1.90497 1.73786 1.35429 1.62887 1.22059 0.94850 0.98872 1.00003 1.20020 0.97624 0.93621 0.98411 1.21949 0.95956 0.97728 1.02264 1.22021 0.94714 0.99247 0.99994 1.20455 0.96960 0.89747 1.03647 1.21223 0.97974 1.01592 0.89708 1.21235 0.73841 0.81693 0.91761 1.90704 1.48618 1.42852 1.58565 1.43943 1.68308 1.10641 1.07411 1.17658 0.94554 0.94606 0.82642 1.22162 0.94087 0.97008 1.00109 1.21954 0.96340 0.96355 0.86871 1.22360 0.94799 0.89874 1.06507 1.27319 0.97835 0.75776 0.64545 2.00000 1.85114 1.79648 1.57630 1.99916 1.57244 1.79526 1.78753 1.99921 1.73919 1.95850 1.47518 1.99917 1.90876 1.48172 1.75696 1.99926 1.98070 1.78750 1.39338 1.21472 1.04552 1.04778 0.86455 0.88802 0.92255 0.94582 0.87488 0.86156 0.87424 0.89626 0.86965 0.71872 0.79184 0.73660 0.78135 0.81743 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 814. 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 -0.73 -46.48 17.29 19.04 0.33 -46.15 16 2 C 0.48 26.36 6.96 71.24 0.50 26.86 16 3 O -0.71 -38.67 15.46 19.07 0.29 -38.38 16 4 C -0.14 -5.85 2.50 -11.40 -0.03 -5.87 16 5 C -0.06 -2.51 4.28 29.66 0.13 -2.38 16 6 C -0.16 -5.64 8.95 27.04 0.24 -5.40 16 7 C -0.14 -4.36 8.72 27.04 0.24 -4.12 16 8 C -0.07 -2.00 5.38 29.67 0.16 -1.84 16 9 C -0.08 -2.91 2.26 -11.39 -0.03 -2.94 16 10 C 0.53 18.87 5.23 87.66 0.46 19.33 16 11 O -0.53 -21.01 11.38 -3.07 -0.03 -21.05 16 12 N -0.66 -20.25 5.01 -303.51 -1.52 -21.77 16 13 C 0.20 5.18 6.29 38.15 0.24 5.42 16 14 C -0.11 -1.80 9.97 22.39 0.22 -1.57 16 15 C 0.00 0.02 10.04 22.25 0.22 0.24 16 16 C -0.12 -1.78 8.62 22.29 0.19 -1.59 16 17 C 0.35 9.45 4.82 22.25 0.11 9.55 16 18 F -0.22 -10.43 16.66 44.97 0.75 -9.68 16 19 F -0.16 -5.71 15.31 44.97 0.69 -5.03 16 20 F -0.17 -7.06 15.29 44.97 0.69 -6.37 16 21 F -0.15 -5.14 15.30 44.97 0.69 -4.45 16 22 F -0.16 -7.10 15.33 44.97 0.69 -6.41 16 23 C -0.15 -4.43 7.27 22.39 0.16 -4.26 16 24 H 0.09 3.78 8.13 -2.39 -0.02 3.76 16 25 H 0.06 2.58 8.14 -2.39 -0.02 2.56 16 26 H 0.04 1.71 7.11 -2.39 -0.02 1.69 16 27 H 0.11 3.42 8.06 -2.91 -0.02 3.39 16 28 H 0.12 3.15 8.06 -2.92 -0.02 3.12 16 29 H 0.11 2.48 8.14 -2.39 -0.02 2.46 16 30 H 0.09 2.18 8.11 -2.39 -0.02 2.16 16 31 H 0.11 3.68 7.63 -2.39 -0.02 3.66 16 32 H 0.44 13.09 7.51 -92.70 -0.70 12.39 16 33 H 0.19 2.51 8.06 -2.91 -0.02 2.49 16 34 H 0.25 -0.86 8.06 -2.91 -0.02 -0.88 16 35 H 0.20 2.18 7.39 -2.91 -0.02 2.16 16 36 H 0.17 5.82 5.61 -2.91 -0.02 5.81 16 Total: -1.00 -87.53 318.31 4.44 -83.09 By element: Atomic # 1 Polarization: 45.71 SS G_CDS: -0.94 Total: 44.77 kcal Atomic # 6 Polarization: 28.61 SS G_CDS: 2.81 Total: 31.42 kcal Atomic # 7 Polarization: -20.25 SS G_CDS: -1.52 Total: -21.77 kcal Atomic # 8 Polarization: -106.16 SS G_CDS: 0.59 Total: -105.58 kcal Atomic # 9 Polarization: -35.44 SS G_CDS: 3.50 Total: -31.94 kcal Total: -87.53 4.44 -83.09 kcal The number of atoms in the molecule is 36 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. REAL300000674679.mol2 37 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 302.744 kcal (2) G-P(sol) polarization free energy of solvation -87.532 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 215.212 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 4.443 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -83.089 kcal (6) G-S(sol) free energy of system = (1) + (5) 219.655 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 37.91 seconds