Wall clock time and date at job start Tue Jan 14 2020 12:18:28 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 1.21916 * 1 3 3 O 1.21924 * 119.99978 * 2 1 4 4 C 1.50701 * 120.00212 * 179.72482 * 2 1 3 5 5 H 1.09005 * 112.85125 * 279.66904 * 4 2 1 6 6 C 1.53781 * 113.61287 * 50.86304 * 4 2 1 7 7 C 1.53777 * 87.08504 * 139.98294 * 6 4 2 8 8 H 1.09001 * 113.61317 * 89.11585 * 7 6 4 9 9 N 1.46491 * 113.61778 * 219.93779 * 7 6 4 10 10 C 1.34779 * 120.00047 * 205.00102 * 9 7 6 11 11 O 1.21592 * 120.00160 * 359.97438 * 10 9 7 12 12 N 1.34776 * 120.00035 * 180.02562 * 10 9 7 13 13 C 1.39942 * 120.00373 * 175.37137 * 12 10 9 14 14 C 1.38865 * 120.07491 * 215.35541 * 13 12 10 15 15 C 1.38109 * 119.93291 * 179.97438 * 14 13 12 16 16 C 1.38282 * 120.07152 * 359.97438 * 15 14 13 17 Xx 1.80995 * 119.93183 * 180.02562 * 16 15 14 18 17 F 9.67586 * 167.07792 * 24.07829 * 9 1 2 19 18 F 1.61003 * 90.00189 * 134.99791 * 17 16 15 20 19 F 1.61000 * 90.00102 * 314.99970 * 17 16 15 21 20 F 1.60995 * 90.00234 * 224.99778 * 17 16 15 22 21 F 1.61000 * 90.00057 * 44.99876 * 17 16 15 23 22 C 1.38284 * 120.13644 * 359.97438 * 16 15 14 24 23 C 1.38108 * 120.07331 * 359.78707 * 23 16 15 25 24 C 1.53781 * 113.61769 * 148.46934 * 4 2 1 26 25 H 1.09006 * 113.61436 * 254.53378 * 6 4 2 27 26 H 1.08997 * 113.61331 * 25.43111 * 6 4 2 28 27 H 0.97004 * 120.00357 * 24.99327 * 9 7 6 29 28 H 0.97005 * 120.00066 * 355.35876 * 12 10 9 30 29 H 1.08005 * 120.02743 * 359.95095 * 14 13 12 31 30 H 1.08002 * 119.96644 * 179.97438 * 15 14 13 32 31 H 1.08003 * 119.96185 * 180.02562 * 23 16 15 33 32 H 1.08001 * 120.03681 * 180.02562 * 24 23 16 34 33 H 1.09007 * 113.57391 * 334.56335 * 25 4 2 35 34 H 1.08996 * 113.70586 * 105.51772 * 25 4 2 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 1.9727 -1.3051 0.0063 5 1 2.0383 -1.7513 0.9987 6 6 1.5105 -2.2885 -1.0819 7 6 2.9938 -2.6413 -1.2826 8 1 3.3398 -3.4531 -0.6428 9 7 3.3688 -2.8242 -2.6868 10 6 4.4269 -3.5953 -3.0068 11 8 5.0705 -4.1388 -2.1299 12 7 4.7722 -3.7632 -4.2987 13 6 5.9264 -4.4834 -4.6266 14 6 6.6963 -4.1047 -5.7185 15 6 7.8351 -4.8172 -6.0391 16 6 8.2093 -5.9065 -5.2739 17 9 11.0300 -7.6665 -6.0750 18 9 10.1333 -6.8519 -4.1458 19 9 9.2724 -6.8225 -7.2485 20 9 8.9018 -8.2179 -5.4879 21 9 10.5040 -5.4564 -5.9063 22 6 7.4454 -6.2856 -4.1853 23 6 6.3082 -5.5742 -3.8565 24 6 3.3208 -1.2416 -0.7309 25 1 0.9130 -3.1154 -0.6980 26 1 1.0567 -1.8023 -1.9455 27 1 2.8556 -2.3905 -3.3864 28 1 4.2206 -3.3850 -5.0013 29 1 6.4045 -3.2540 -6.3165 30 1 8.4340 -4.5234 -6.8885 31 1 7.7405 -7.1365 -3.5893 32 1 5.7123 -5.8705 -3.0059 33 1 3.3621 -0.4686 -1.4983 34 1 4.1839 -1.2253 -0.0654 RHF calculation, no. of doubly occupied orbitals= 62 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 REAL300013477289.mol2 35 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 12:18:28 Heat of formation + Delta-G solvation = 230.747828 kcal Electronic energy + Delta-G solvation = -29183.632507 eV Core-core repulsion = 23704.845195 eV Total energy + Delta-G solvation = -5478.787312 eV No. of doubly occupied orbitals = 62 Molecular weight (most abundant/longest-lived isotopes) = 327.091 amu Computer time = 23.29 seconds Orbital eigenvalues (eV) -44.29573 -44.18030 -44.07072 -44.00263 -43.48233 -42.18040 -40.91245 -39.98677 -38.22908 -36.10570 -34.86911 -34.52653 -32.84926 -30.62766 -26.78517 -26.55108 -24.70915 -23.85651 -22.23435 -21.48116 -20.11930 -19.40070 -19.01437 -17.42470 -17.09733 -16.59203 -16.44616 -16.32083 -15.98638 -15.74324 -15.65982 -15.22572 -15.18091 -15.04828 -14.93164 -14.74401 -14.67150 -14.27922 -14.25696 -14.08084 -14.04127 -13.80768 -13.76827 -13.58198 -13.52402 -13.41737 -13.24723 -12.97519 -12.29286 -12.19505 -12.14380 -11.98435 -11.80592 -11.42329 -11.41411 -11.35923 -10.72541 -10.37127 -10.26061 -10.20291 -9.69929 -9.42628 -5.17401 -4.72881 -3.04908 -0.73328 -0.38078 1.25756 1.67512 2.13384 2.77136 2.90691 3.07793 3.09828 3.41158 3.49237 3.58703 3.72871 3.96245 4.02241 4.06312 4.21070 4.46336 4.51031 4.57127 4.70912 4.79348 4.81414 4.82249 4.86073 5.04385 5.08032 5.28542 5.30343 5.53150 5.79725 6.81112 7.28283 8.05118 8.37852 Molecular weight = 327.09amu Principal moments of inertia in cm(-1) A = 0.034155 B = 0.002248 C = 0.002235 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 819.606255 B =12454.808266 C =12527.247564 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.741 6.741 2 C 0.477 3.523 3 O -0.739 6.739 4 C -0.185 4.185 5 H 0.100 0.900 6 C -0.106 4.106 7 C 0.166 3.834 8 H 0.126 0.874 9 N -0.709 5.709 10 C 0.706 3.294 11 O -0.601 6.601 12 N -0.661 5.661 13 C 0.196 3.804 14 C -0.064 4.064 15 C -0.081 4.081 16 C 0.312 3.688 17 F -0.218 7.218 18 F -0.169 7.169 19 F -0.154 7.154 20 F -0.162 7.162 21 F -0.161 7.161 22 C -0.089 4.089 23 C -0.072 4.072 24 C -0.121 4.121 25 H 0.088 0.912 26 H 0.077 0.923 27 H 0.416 0.584 28 H 0.439 0.561 29 H 0.227 0.773 30 H 0.200 0.800 31 H 0.182 0.818 32 H 0.186 0.814 33 H 0.068 0.932 34 H 0.068 0.932 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 9.659 -14.177 -17.240 24.321 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 -0.660 6.660 2 C 0.317 3.683 3 O -0.658 6.658 4 C -0.206 4.206 5 H 0.118 0.882 6 C -0.144 4.144 7 C 0.060 3.940 8 H 0.144 0.856 9 N -0.362 5.362 10 C 0.406 3.594 11 O -0.480 6.480 12 N -0.310 5.310 13 C 0.098 3.902 14 C -0.084 4.084 15 C -0.099 4.099 16 C 0.306 3.694 17 F -0.218 7.218 18 F -0.167 7.167 19 F -0.153 7.153 20 F -0.161 7.161 21 F -0.160 7.160 22 C -0.107 4.107 23 C -0.092 4.092 24 C -0.160 4.160 25 H 0.107 0.893 26 H 0.095 0.905 27 H 0.253 0.747 28 H 0.281 0.719 29 H 0.243 0.757 30 H 0.217 0.783 31 H 0.200 0.800 32 H 0.202 0.798 33 H 0.087 0.913 34 H 0.087 0.913 Dipole moment (debyes) X Y Z Total from point charges 9.872 -14.208 -16.394 23.834 hybrid contribution 0.763 -0.287 -0.401 0.909 sum 10.635 -14.495 -16.795 24.602 Atomic orbital electron populations 1.90569 1.20325 1.91701 1.63438 1.19137 0.85905 0.88509 0.74715 1.90571 1.74483 1.37500 1.63254 1.23184 0.98736 0.98402 1.00252 0.88172 1.22981 0.95723 0.97900 0.97846 1.22301 0.93906 0.96512 0.81290 0.85605 1.45013 1.30934 1.51098 1.09109 1.16002 0.81064 0.79607 0.82695 1.90950 1.55220 1.53664 1.48119 1.42374 1.25422 1.55949 1.07291 1.18000 0.87704 0.89880 0.94638 1.21433 0.88192 1.00162 0.98577 1.21847 0.96865 0.89137 1.02018 1.27725 0.55269 0.86385 1.00035 2.00000 1.75146 1.73238 1.73446 1.99921 1.93125 1.76523 1.47180 1.99919 1.62769 1.93502 1.59093 1.99918 1.53085 1.69972 1.93097 1.99920 1.87759 1.42566 1.85711 1.21709 0.91109 1.03479 0.94366 1.21562 0.93388 0.92437 1.01835 1.23176 0.95963 0.97462 0.99426 0.89340 0.90477 0.74698 0.71933 0.75701 0.78286 0.80043 0.79764 0.91318 0.91342 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 556. 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 -0.74 -51.42 17.85 19.07 0.34 -51.08 16 2 C 0.48 29.83 7.46 71.24 0.53 30.36 16 3 O -0.74 -51.42 17.46 19.04 0.33 -51.09 16 4 C -0.18 -8.07 4.22 -11.01 -0.05 -8.12 16 5 H 0.10 4.08 8.14 -2.38 -0.02 4.07 16 6 C -0.11 -3.40 7.27 31.12 0.23 -3.17 16 7 C 0.17 4.20 4.24 45.58 0.19 4.39 16 8 H 0.13 3.08 7.46 -2.39 -0.02 3.06 16 9 N -0.71 -11.65 5.37 -455.02 -2.44 -14.09 16 10 C 0.71 10.46 8.41 179.05 1.51 11.96 16 11 O -0.60 -13.29 13.38 -4.01 -0.05 -13.34 16 12 N -0.66 -3.07 5.34 -317.17 -1.69 -4.76 16 13 C 0.20 0.94 6.30 38.15 0.24 1.18 16 14 C -0.06 0.03 9.97 22.39 0.22 0.25 16 15 C -0.08 -0.45 8.61 22.25 0.19 -0.25 16 16 C 0.31 4.38 4.82 22.29 0.11 4.49 16 17 F -0.22 -8.32 16.66 44.97 0.75 -7.57 16 18 F -0.17 -5.11 15.31 44.97 0.69 -4.42 16 19 F -0.15 -4.10 15.30 44.97 0.69 -3.42 16 20 F -0.16 -4.65 15.30 44.97 0.69 -3.97 16 21 F -0.16 -4.51 15.31 44.97 0.69 -3.82 16 22 C -0.09 -0.99 8.61 22.25 0.19 -0.80 16 23 C -0.07 -0.64 8.69 22.39 0.19 -0.45 16 24 C -0.12 -4.28 7.13 31.18 0.22 -4.06 16 25 H 0.09 2.51 8.14 -2.38 -0.02 2.49 16 26 H 0.08 2.55 8.07 -2.39 -0.02 2.53 16 27 H 0.42 4.62 8.75 -92.71 -0.81 3.81 16 28 H 0.44 -1.38 8.84 -92.70 -0.82 -2.20 16 29 H 0.23 -2.11 8.06 -2.91 -0.02 -2.14 16 30 H 0.20 0.64 7.39 -2.91 -0.02 0.62 16 31 H 0.18 2.08 7.39 -2.91 -0.02 2.06 16 32 H 0.19 2.06 6.23 -2.91 -0.02 2.04 16 33 H 0.07 2.63 8.01 -2.38 -0.02 2.61 16 34 H 0.07 2.34 8.14 -2.39 -0.02 2.32 16 Total: -1.00 -102.45 317.63 1.94 -100.51 By element: Atomic # 1 Polarization: 23.09 SS G_CDS: -1.83 Total: 21.27 kcal Atomic # 6 Polarization: 32.01 SS G_CDS: 3.78 Total: 35.79 kcal Atomic # 7 Polarization: -14.72 SS G_CDS: -4.14 Total: -18.86 kcal Atomic # 8 Polarization: -116.13 SS G_CDS: 0.62 Total: -115.51 kcal Atomic # 9 Polarization: -26.70 SS G_CDS: 3.50 Total: -23.20 kcal Total: -102.45 1.94 -100.51 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. REAL300013477289.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 331.262 kcal (2) G-P(sol) polarization free energy of solvation -102.452 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 228.810 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 1.938 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -100.514 kcal (6) G-S(sol) free energy of system = (1) + (5) 230.748 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 23.29 seconds