Wall clock time and date at job start Mon Jan 13 2020 18:42:48 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 1.54482 * 110.37241 * 248.16598 * 4 2 1 6 6 C 1.54505 * 104.06366 * 142.80594 * 5 4 2 7 7 C 1.54480 * 104.06612 * 0.02562 * 6 5 4 8 8 C 1.50700 * 110.37313 * 217.19247 * 7 6 5 9 9 O 1.21279 * 120.00231 * 114.99811 * 8 7 6 10 10 N 1.34779 * 119.99697 * 294.99563 * 8 7 6 11 11 C 1.46503 * 119.99868 * 179.97438 * 10 8 7 12 12 C 1.50697 * 109.47103 * 180.02562 * 11 10 8 13 13 C 1.38217 * 119.99883 * 270.27379 * 12 11 10 14 14 C 1.38257 * 119.99974 * 180.02562 * 13 12 11 15 15 C 1.38210 * 120.00205 * 359.97438 * 14 13 12 16 16 C 1.38263 * 119.99762 * 359.97438 * 15 14 13 17 Xx 1.81005 * 119.99545 * 179.97438 * 16 15 14 18 17 F 9.95866 * 128.71642 * 185.74019 * 5 1 2 19 18 F 1.61002 * 89.99890 * 315.00023 * 17 16 15 20 19 F 1.61009 * 89.99653 * 135.00360 * 17 16 15 21 20 F 1.60992 * 89.99954 * 45.00329 * 17 16 15 22 21 F 1.61002 * 89.99589 * 225.00089 * 17 16 15 23 22 C 1.38215 * 119.99885 * 359.81841 * 16 15 14 24 23 O 1.44422 * 110.37189 * 3.54047 * 4 2 1 25 24 H 1.08997 * 110.33838 * 125.79291 * 4 2 1 26 25 H 1.09001 * 110.51463 * 261.45087 * 5 4 2 27 26 H 1.09003 * 110.50810 * 24.15981 * 5 4 2 28 27 H 1.09005 * 110.50885 * 118.65032 * 6 5 4 29 28 H 1.09000 * 110.51144 * 241.35446 * 6 5 4 30 29 H 1.08994 * 110.37169 * 94.96159 * 7 6 5 31 30 H 0.96997 * 120.00113 * 0.02562 * 10 8 7 32 31 H 1.08997 * 109.47074 * 300.00400 * 11 10 8 33 32 H 1.08996 * 109.46634 * 60.00217 * 11 10 8 34 33 H 1.08006 * 119.99655 * 359.97438 * 13 12 11 35 34 H 1.08004 * 119.99480 * 179.97438 * 14 13 12 36 35 H 1.07998 * 120.00157 * 179.97438 * 15 14 13 37 36 H 1.07997 * 119.99728 * 179.97438 * 23 16 15 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 2.7082 -1.4950 1.3513 6 6 2.5844 -3.0085 1.6363 7 6 1.7895 -3.5541 0.4293 8 6 0.8405 -4.6376 0.8726 9 8 -0.3571 -4.4690 0.7824 10 7 1.3228 -5.7940 1.3692 11 6 0.4003 -6.8471 1.8007 12 6 1.1875 -8.0260 2.3121 13 6 1.5707 -9.0304 1.4434 14 6 2.2924 -10.1122 1.9127 15 6 2.6313 -10.1890 3.2504 16 6 2.2490 -9.1837 4.1192 17 9 3.0898 -9.3760 7.4275 18 9 2.2455 -10.8313 5.8951 19 9 3.1389 -7.7380 5.8473 20 9 4.1879 -9.7229 5.4676 21 9 1.1965 -8.8464 6.2748 22 6 1.5311 -8.1001 3.6492 23 8 1.0540 -2.4165 -0.0722 24 1 2.6799 -1.3380 -0.8227 25 1 3.7557 -1.2084 1.2579 26 1 2.2218 -0.9173 2.1374 27 1 3.5708 -3.4701 1.6838 28 1 2.0369 -3.1791 2.5633 29 1 2.4699 -3.9348 -0.3323 30 1 2.2806 -5.9287 1.4417 31 1 -0.2402 -6.4657 2.5959 32 1 -0.2150 -7.1592 0.9568 33 1 1.3055 -8.9706 0.3981 34 1 2.5914 -10.8973 1.2339 35 1 3.1948 -11.0343 3.6171 36 1 1.2321 -7.3151 4.3279 RHF calculation, no. of doubly occupied orbitals= 65 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 REAL300000721116.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 18:42:48 Heat of formation + Delta-G solvation = 155.544517 kcal Electronic energy + Delta-G solvation = -31815.326019 eV Core-core repulsion = 26080.021366 eV Total energy + Delta-G solvation = -5735.304653 eV No. of doubly occupied orbitals = 65 Molecular weight (most abundant/longest-lived isotopes) = 342.095 amu Computer time = 20.01 seconds Orbital eigenvalues (eV) -44.60943 -44.33107 -43.86416 -43.71283 -43.57379 -41.63435 -41.07653 -40.02615 -38.64240 -36.29602 -35.03609 -33.47091 -32.79366 -32.39914 -30.85241 -27.73677 -25.26530 -23.97025 -22.93662 -22.60861 -21.58214 -20.49349 -18.62515 -18.10037 -17.68008 -17.43971 -17.24644 -16.73621 -16.55143 -15.85307 -15.61891 -15.45347 -15.35920 -15.25185 -15.10827 -14.93384 -14.90598 -14.79167 -14.70047 -14.54388 -14.28103 -14.18938 -14.03556 -13.97583 -13.80194 -13.53694 -13.38520 -13.23089 -13.18220 -13.16722 -12.73352 -12.63598 -12.53615 -12.50306 -12.08190 -11.85814 -11.26292 -11.11813 -10.88269 -10.73546 -10.50707 -10.48036 -10.38142 -10.26887 -9.59950 -5.26852 -4.84291 -2.99186 -0.68381 -0.53105 1.48016 1.66769 2.11460 2.66100 2.81707 2.92814 3.12896 3.33330 3.45873 3.48101 3.65883 3.66585 3.83916 3.89605 4.01854 4.14819 4.27338 4.34611 4.39258 4.50884 4.59665 4.64629 4.69259 4.77599 4.78096 4.95210 4.96728 5.10163 5.13763 5.21830 5.79561 6.43475 7.15348 7.85429 8.23186 Molecular weight = 342.09amu Principal moments of inertia in cm(-1) A = 0.017690 B = 0.002562 C = 0.002398 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1582.468575 B =10928.281623 C =11673.499985 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.726 6.726 2 C 0.474 3.526 3 O -0.729 6.729 4 C 0.018 3.982 5 C -0.128 4.128 6 C -0.125 4.125 7 C 0.037 3.963 8 C 0.526 3.474 9 O -0.567 6.567 10 N -0.705 5.705 11 C 0.158 3.842 12 C -0.042 4.042 13 C -0.054 4.054 14 C -0.028 4.028 15 C -0.102 4.102 16 C 0.345 3.655 17 F -0.078 7.078 18 F -0.249 7.249 19 F -0.216 7.216 20 F -0.113 7.113 21 F -0.222 7.222 22 C -0.108 4.108 23 O -0.366 6.366 24 H 0.093 0.907 25 H 0.109 0.891 26 H 0.039 0.961 27 H 0.144 0.856 28 H 0.072 0.928 29 H 0.138 0.862 30 H 0.423 0.577 31 H 0.074 0.926 32 H 0.116 0.884 33 H 0.210 0.790 34 H 0.233 0.767 35 H 0.189 0.811 36 H 0.164 0.836 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 10.397 -35.444 0.073 36.937 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 -0.643 6.643 2 C 0.312 3.688 3 O -0.648 6.648 4 C -0.042 4.042 5 C -0.166 4.166 6 C -0.163 4.163 7 C -0.024 4.024 8 C 0.312 3.688 9 O -0.444 6.444 10 N -0.362 5.362 11 C 0.035 3.965 12 C -0.043 4.043 13 C -0.072 4.072 14 C -0.044 4.044 15 C -0.120 4.120 16 C 0.340 3.660 17 F -0.078 7.078 18 F -0.247 7.247 19 F -0.214 7.214 20 F -0.112 7.112 21 F -0.220 7.220 22 C -0.126 4.126 23 O -0.285 6.285 24 H 0.110 0.890 25 H 0.128 0.872 26 H 0.058 0.942 27 H 0.162 0.838 28 H 0.091 0.909 29 H 0.155 0.845 30 H 0.261 0.739 31 H 0.092 0.908 32 H 0.134 0.866 33 H 0.226 0.774 34 H 0.249 0.751 35 H 0.206 0.794 36 H 0.182 0.818 Dipole moment (debyes) X Y Z Total from point charges 9.067 -34.953 -0.099 36.110 hybrid contribution 0.558 0.600 2.074 2.230 sum 9.625 -34.352 1.975 35.730 Atomic orbital electron populations 1.90614 1.20384 1.91366 1.61933 1.19058 0.86315 0.88007 0.75380 1.90603 1.74363 1.35780 1.64095 1.23946 0.92046 0.88413 0.99799 1.22679 1.01672 0.97589 0.94621 1.22959 1.02933 0.93467 0.96940 1.23354 0.92876 0.87754 0.98407 1.20407 0.88490 0.83102 0.76780 1.90766 1.18314 1.80271 1.55011 1.45616 1.11512 1.14281 1.64753 1.20375 0.90843 0.83664 1.01592 1.19820 0.99554 0.98464 0.86477 1.22340 0.91793 0.89937 1.03119 1.22144 0.94662 1.00069 0.87554 1.22461 1.01110 0.98732 0.89681 1.27357 1.05712 1.00065 0.32828 1.99964 1.54448 1.98219 1.55139 1.99928 1.45850 1.81951 1.97019 1.99934 1.74568 1.48608 1.98294 1.99949 1.94802 1.16980 1.99517 1.99915 1.50617 1.97373 1.74124 1.21754 0.96944 0.98055 0.95891 1.89390 1.36837 1.17303 1.84991 0.88971 0.87238 0.94206 0.83818 0.90939 0.84521 0.73877 0.90779 0.86601 0.77359 0.75115 0.79373 0.81830 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 428. 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 -57.07 17.45 24.98 0.44 -56.64 16 2 C 0.47 32.91 7.29 71.23 0.52 33.43 16 3 O -0.73 -53.83 18.00 19.04 0.34 -53.49 16 4 C 0.02 0.88 3.79 30.35 0.11 1.00 16 5 C -0.13 -4.87 6.62 31.61 0.21 -4.66 16 6 C -0.13 -3.16 6.61 31.61 0.21 -2.95 16 7 C 0.04 1.07 3.71 30.35 0.11 1.19 16 8 C 0.53 14.13 7.08 87.66 0.62 14.75 16 9 O -0.57 -22.52 16.55 15.36 0.25 -22.26 16 10 N -0.71 -8.38 5.53 -466.79 -2.58 -10.96 16 11 C 0.16 1.26 5.80 85.63 0.50 1.75 16 12 C -0.04 -0.06 5.25 -19.87 -0.10 -0.17 16 13 C -0.05 0.38 9.70 22.27 0.22 0.59 16 14 C -0.03 0.23 10.05 22.27 0.22 0.46 16 15 C -0.10 -0.13 8.62 22.27 0.19 0.06 16 16 C 0.34 3.94 4.82 22.27 0.11 4.04 16 17 F -0.08 -2.66 16.65 44.97 0.75 -1.92 16 18 F -0.25 -6.75 15.31 44.97 0.69 -6.06 16 19 F -0.22 -6.23 15.31 44.97 0.69 -5.55 16 20 F -0.11 -2.70 15.30 44.97 0.69 -2.01 16 21 F -0.22 -6.82 15.33 44.97 0.69 -6.13 16 22 C -0.11 -0.92 8.28 22.27 0.18 -0.74 16 23 O -0.37 -17.96 10.17 -121.29 -1.23 -19.20 16 24 H 0.09 4.06 8.14 -2.39 -0.02 4.04 16 25 H 0.11 3.41 8.14 -2.39 -0.02 3.39 16 26 H 0.04 1.77 7.86 -2.39 -0.02 1.75 16 27 H 0.14 1.85 8.14 -2.38 -0.02 1.83 16 28 H 0.07 1.88 7.87 -2.39 -0.02 1.86 16 29 H 0.14 2.62 8.14 -2.39 -0.02 2.60 16 30 H 0.42 1.74 8.46 -92.71 -0.78 0.95 16 31 H 0.07 0.94 8.08 -2.39 -0.02 0.92 16 32 H 0.12 0.68 8.09 -2.39 -0.02 0.66 16 33 H 0.21 -2.77 8.06 -2.91 -0.02 -2.79 16 34 H 0.23 -4.03 8.06 -2.91 -0.02 -4.05 16 35 H 0.19 0.06 7.40 -2.91 -0.02 0.04 16 36 H 0.16 2.09 7.40 -2.91 -0.02 2.07 16 Total: -1.00 -124.97 337.06 2.79 -122.18 By element: Atomic # 1 Polarization: 14.30 SS G_CDS: -1.03 Total: 13.27 kcal Atomic # 6 Polarization: 45.66 SS G_CDS: 3.10 Total: 48.76 kcal Atomic # 7 Polarization: -8.38 SS G_CDS: -2.58 Total: -10.96 kcal Atomic # 8 Polarization: -151.39 SS G_CDS: -0.20 Total: -151.59 kcal Atomic # 9 Polarization: -25.16 SS G_CDS: 3.50 Total: -21.65 kcal Total: -124.97 2.79 -122.18 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. REAL300000721116.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 277.721 kcal (2) G-P(sol) polarization free energy of solvation -124.969 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 152.752 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 2.793 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -122.176 kcal (6) G-S(sol) free energy of system = (1) + (5) 155.545 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 20.01 seconds