Wall clock time and date at job start Mon Jan 13 2020 17:53:05 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 C 2 2 C 1.53005 * 1 3 3 C 1.52998 * 109.47198 * 2 1 4 4 C 1.50695 * 109.47282 * 295.00530 * 3 2 1 5 5 O 1.21922 * 120.00447 * 359.97438 * 4 3 2 6 6 O 1.21927 * 119.99890 * 180.02562 * 4 3 2 7 7 C 1.52995 * 109.47058 * 120.00350 * 2 1 3 8 8 C 1.50705 * 109.47114 * 64.99855 * 7 2 1 9 9 O 1.21285 * 120.00000 * 0.02562 * 8 7 2 10 10 N 1.34775 * 119.99768 * 180.02562 * 8 7 2 11 11 C 1.39935 * 119.99764 * 175.36384 * 10 8 7 12 12 C 1.38841 * 120.07027 * 35.33465 * 11 10 8 13 13 C 1.38131 * 119.92948 * 180.02562 * 12 11 10 14 14 C 1.38260 * 120.07211 * 0.02562 * 13 12 11 15 15 C 1.38306 * 120.13815 * 0.02562 * 14 13 12 16 Xx 1.81001 * 119.96741 * 180.02562 * 15 14 13 17 16 F 8.96550 * 108.83861 * 205.34209 * 7 1 2 18 17 F 1.61003 * 89.99828 * 314.99984 * 16 15 14 19 18 F 1.60997 * 89.99985 * 134.99750 * 16 15 14 20 19 F 1.61006 * 89.99605 * 44.99913 * 16 15 14 21 20 F 1.60999 * 90.00208 * 225.00107 * 16 15 14 22 21 C 1.38094 * 120.06871 * 359.67858 * 15 14 13 23 22 H 1.09004 * 109.46755 * 299.99929 * 1 2 3 24 23 H 1.09000 * 109.47276 * 59.99531 * 1 2 3 25 24 H 1.08996 * 109.47511 * 179.97438 * 1 2 3 26 25 H 1.09004 * 109.46755 * 240.00071 * 2 1 3 27 26 H 1.09006 * 109.47016 * 55.00239 * 3 2 1 28 27 H 1.09001 * 109.47319 * 174.99957 * 3 2 1 29 28 H 1.09003 * 109.47336 * 184.99573 * 7 2 1 30 29 H 1.08996 * 109.47519 * 304.99930 * 7 2 1 31 30 H 0.96993 * 120.00099 * 355.35498 * 10 8 7 32 31 H 1.08007 * 120.03986 * 359.97438 * 12 11 10 33 32 H 1.07998 * 119.96959 * 179.97438 * 13 12 11 34 33 H 1.07991 * 119.93603 * 179.97438 * 14 13 12 35 34 H 1.08003 * 120.03526 * 179.97438 * 22 15 14 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5300 0.0000 0.0000 3 6 2.0401 1.4425 0.0000 4 6 1.6413 2.1163 -1.2876 5 8 1.0083 1.4999 -2.1277 6 8 1.9525 3.2777 -1.4896 7 6 2.0400 -0.7213 1.2492 8 6 1.6413 -2.1734 1.1887 9 8 1.0116 -2.5904 0.2397 10 7 1.9844 -3.0086 2.1893 11 6 1.5322 -4.3328 2.1814 12 6 1.4030 -5.0166 0.9799 13 6 0.9559 -6.3236 0.9754 14 6 0.6367 -6.9507 2.1656 15 6 0.7633 -6.2719 3.3639 16 9 -0.0236 -7.8334 6.3029 17 9 -1.0010 -7.6753 4.2504 18 9 1.6905 -6.5200 5.5881 19 9 1.1464 -8.4087 4.4389 20 9 -0.4568 -5.7866 5.3996 21 6 1.2156 -4.9672 3.3756 22 1 -0.3633 0.5139 0.8900 23 1 -0.3634 0.5139 -0.8899 24 1 -0.3634 -1.0276 -0.0005 25 1 1.8933 -0.5139 -0.8900 26 1 1.6054 1.9815 0.8419 27 1 3.1264 1.4438 0.0896 28 1 3.1264 -0.6445 1.2951 29 1 1.6055 -0.2619 2.1369 30 1 2.5448 -2.6918 2.9148 31 1 1.6510 -4.5270 0.0497 32 1 0.8548 -6.8560 0.0412 33 1 0.2870 -7.9724 2.1594 34 1 1.3139 -4.4375 4.3117 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300000674695.mol2 35 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 17:53:05 Heat of formation + Delta-G solvation = 194.921684 kcal Electronic energy + Delta-G solvation = -28122.600792 eV Core-core repulsion = 22835.911993 eV Total energy + Delta-G solvation = -5286.688799 eV No. of doubly occupied orbitals = 60 Molecular weight (most abundant/longest-lived isotopes) = 314.095 amu Computer time = 11.73 seconds Orbital eigenvalues (eV) -44.57323 -44.32940 -43.79062 -43.69001 -43.59845 -42.13077 -40.37399 -39.61916 -36.56621 -35.95111 -34.70362 -32.51703 -31.65276 -29.15850 -28.25671 -24.46689 -24.22557 -22.20052 -21.07368 -19.87087 -18.99256 -18.07068 -17.84668 -17.11022 -16.55853 -16.22811 -16.21205 -15.66602 -15.47828 -15.32847 -15.20098 -15.09129 -14.88939 -14.79927 -14.62467 -14.25652 -14.23843 -14.06635 -13.97957 -13.78076 -13.60395 -13.46255 -13.38002 -13.23919 -13.13069 -13.06621 -12.72155 -12.47086 -12.10752 -12.06212 -11.92478 -11.78943 -11.54633 -11.09919 -10.99614 -10.70960 -10.25300 -10.12514 -9.82752 -9.43816 -5.23298 -4.83086 -3.08323 -0.67034 -0.52117 1.33279 1.59982 2.02203 2.81429 3.12972 3.15326 3.29204 3.45648 3.65229 3.76963 3.90535 4.12581 4.19434 4.33805 4.43801 4.61347 4.69234 4.72996 4.77886 4.79084 4.79821 4.91234 4.96921 5.15102 5.23131 5.31181 5.56147 5.71918 6.13438 6.90193 8.12669 8.42053 Molecular weight = 314.10amu Principal moments of inertia in cm(-1) A = 0.030528 B = 0.002798 C = 0.002717 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 916.973466 B =10003.940352 C =10302.101735 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.146 4.146 2 C -0.049 4.049 3 C -0.162 4.162 4 C 0.460 3.540 5 O -0.723 6.723 6 O -0.759 6.759 7 C -0.125 4.125 8 C 0.526 3.474 9 O -0.531 6.531 10 N -0.655 5.655 11 C 0.211 3.789 12 C -0.109 4.109 13 C -0.011 4.011 14 C -0.124 4.124 15 C 0.372 3.628 16 F -0.073 7.073 17 F -0.241 7.241 18 F -0.228 7.228 19 F -0.114 7.114 20 F -0.212 7.212 21 C -0.151 4.151 22 H 0.051 0.949 23 H 0.031 0.969 24 H 0.067 0.933 25 H 0.049 0.951 26 H 0.080 0.920 27 H 0.084 0.916 28 H 0.133 0.867 29 H 0.128 0.872 30 H 0.439 0.561 31 H 0.178 0.822 32 H 0.227 0.773 33 H 0.193 0.807 34 H 0.187 0.813 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 4.237 -23.182 11.921 26.410 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 C -0.203 4.203 2 C -0.068 4.068 3 C -0.201 4.201 4 C 0.300 3.700 5 O -0.641 6.641 6 O -0.680 6.680 7 C -0.164 4.164 8 C 0.317 3.683 9 O -0.406 6.406 10 N -0.303 5.303 11 C 0.114 3.886 12 C -0.129 4.129 13 C -0.029 4.029 14 C -0.142 4.142 15 C 0.367 3.633 16 F -0.073 7.073 17 F -0.239 7.239 18 F -0.226 7.226 19 F -0.114 7.114 20 F -0.211 7.211 21 C -0.172 4.172 22 H 0.070 0.930 23 H 0.050 0.950 24 H 0.086 0.914 25 H 0.068 0.932 26 H 0.098 0.902 27 H 0.102 0.898 28 H 0.151 0.849 29 H 0.146 0.854 30 H 0.280 0.720 31 H 0.195 0.805 32 H 0.244 0.756 33 H 0.210 0.790 34 H 0.203 0.797 Dipole moment (debyes) X Y Z Total from point charges 3.706 -23.146 10.861 25.835 hybrid contribution -0.182 -0.096 1.771 1.783 sum 3.524 -23.242 12.632 26.687 Atomic orbital electron populations 1.21905 0.95978 1.01640 1.00804 1.20421 0.96050 0.93390 0.96926 1.22270 1.01901 0.96907 0.99056 1.19526 0.78079 0.84773 0.87609 1.90547 1.50650 1.70882 1.51985 1.90577 1.67359 1.25140 1.84927 1.21816 1.05380 0.88728 1.00525 1.21269 0.77419 0.88816 0.80838 1.90721 1.38973 1.77532 1.33334 1.43635 1.51431 1.07264 1.27987 1.17298 0.96818 0.85703 0.88821 1.22248 0.97186 0.94440 0.98998 1.21838 0.93693 0.92933 0.94398 1.22272 1.02650 1.05599 0.83650 1.26890 1.05300 0.84875 0.46270 1.99963 1.98289 1.43562 1.65490 1.99930 1.44394 1.87637 1.91940 1.99931 1.97105 1.39634 1.85972 1.99949 1.42747 1.85071 1.83588 1.99914 1.96405 1.44939 1.79841 1.21330 1.03420 0.91106 1.01299 0.92984 0.95030 0.91419 0.93227 0.90195 0.89762 0.84935 0.85360 0.71963 0.80500 0.75635 0.79030 0.79651 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 310. 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 C -0.15 -5.66 8.67 71.98 0.62 -5.03 16 2 C -0.05 -1.74 1.68 -10.79 -0.02 -1.76 16 3 C -0.16 -7.09 5.25 29.85 0.16 -6.93 16 4 C 0.46 29.46 7.77 71.23 0.55 30.01 16 5 O -0.72 -50.25 14.86 19.05 0.28 -49.96 16 6 O -0.76 -55.17 18.00 19.03 0.34 -54.83 16 7 C -0.13 -2.36 5.18 29.85 0.15 -2.21 16 8 C 0.53 9.21 7.39 87.66 0.65 9.86 16 9 O -0.53 -13.33 11.42 -3.05 -0.03 -13.36 16 10 N -0.66 -5.97 5.34 -303.51 -1.62 -7.59 16 11 C 0.21 2.09 6.29 38.15 0.24 2.33 16 12 C -0.11 -0.91 8.70 22.39 0.19 -0.71 16 13 C -0.01 -0.04 10.04 22.25 0.22 0.19 16 14 C -0.12 -1.00 8.62 22.29 0.19 -0.81 16 15 C 0.37 5.79 4.82 22.25 0.11 5.90 16 16 F -0.07 -2.49 16.66 44.97 0.75 -1.74 16 17 F -0.24 -7.06 15.31 44.97 0.69 -6.37 16 18 F -0.23 -6.47 15.29 44.97 0.69 -5.79 16 19 F -0.11 -2.91 15.30 44.97 0.69 -2.23 16 20 F -0.21 -6.57 15.33 44.97 0.69 -5.88 16 21 C -0.15 -1.80 8.54 22.39 0.19 -1.61 16 22 H 0.05 1.74 8.14 -2.38 -0.02 1.72 16 23 H 0.03 1.56 5.95 -2.39 -0.01 1.54 16 24 H 0.07 2.39 5.95 -2.39 -0.01 2.38 16 25 H 0.05 2.07 7.77 -2.38 -0.02 2.05 16 26 H 0.08 3.16 8.14 -2.38 -0.02 3.14 16 27 H 0.08 3.23 8.14 -2.39 -0.02 3.21 16 28 H 0.13 1.67 8.14 -2.39 -0.02 1.65 16 29 H 0.13 1.75 8.14 -2.39 -0.02 1.74 16 30 H 0.44 0.92 8.82 -92.71 -0.82 0.11 16 31 H 0.18 1.88 6.24 -2.91 -0.02 1.86 16 32 H 0.23 -1.15 8.06 -2.91 -0.02 -1.18 16 33 H 0.19 1.13 7.39 -2.91 -0.02 1.11 16 34 H 0.19 2.08 7.39 -2.91 -0.02 2.06 16 Total: -1.00 -101.81 308.74 4.69 -97.12 By element: Atomic # 1 Polarization: 22.44 SS G_CDS: -1.05 Total: 21.40 kcal Atomic # 6 Polarization: 25.96 SS G_CDS: 3.27 Total: 29.23 kcal Atomic # 7 Polarization: -5.97 SS G_CDS: -1.62 Total: -7.59 kcal Atomic # 8 Polarization: -118.74 SS G_CDS: 0.59 Total: -118.15 kcal Atomic # 9 Polarization: -25.50 SS G_CDS: 3.50 Total: -22.00 kcal Total: -101.81 4.69 -97.12 kcal The number of atoms in the molecule is 34 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. REAL300000674695.mol2 35 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 292.041 kcal (2) G-P(sol) polarization free energy of solvation -101.814 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 190.227 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 4.695 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -97.119 kcal (6) G-S(sol) free energy of system = (1) + (5) 194.922 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 11.73 seconds