Wall clock time and date at job start Mon Jan 13 2020 15:09:49 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 1.21562 * 1 3 3 C 1.47722 * 119.99784 * 2 1 4 4 C 1.39282 * 120.10560 * 144.16828 * 3 2 1 5 5 C 1.39151 * 119.75728 * 179.97438 * 4 3 2 6 Xx 1.56999 * 120.01202 * 179.97438 * 5 4 3 7 6 O 1.41993 * 120.00395 * 0.02562 * 6 5 4 8 7 O 1.42005 * 119.99598 * 179.97438 * 6 5 4 9 8 C 1.39613 * 119.96909 * 359.97438 * 5 4 3 10 9 C 1.37896 * 120.22133 * 359.97438 * 9 5 4 11 10 C 1.38489 * 120.24150 * 0.04507 * 10 9 5 12 11 F 1.35099 * 119.98551 * 179.97438 * 11 10 9 13 12 N 1.34777 * 120.00117 * 180.02562 * 2 1 3 14 13 C 1.47421 * 125.64608 * 184.07742 * 13 2 1 15 14 C 1.54914 * 104.83033 * 204.09008 * 14 13 2 16 15 C 1.55152 * 101.58270 * 322.99242 * 15 14 13 17 16 C 1.47020 * 125.64932 * 3.76939 * 13 2 1 18 17 H 1.09006 * 109.88287 * 59.55778 * 17 13 2 19 18 C 1.50701 * 109.88079 * 298.39909 * 17 13 2 20 19 N 1.32105 * 126.53274 * 314.67739 * 19 17 13 21 20 N 1.28938 * 107.63976 * 179.87297 * 20 19 17 22 21 N 1.28787 * 108.89239 * 0.40584 * 21 20 19 23 22 N 1.28940 * 108.89264 * 359.74427 * 22 21 20 24 23 H 1.08002 * 120.12329 * 359.69390 * 4 3 2 25 24 H 0.96697 * 114.00318 * 179.97438 * 7 6 5 26 25 H 0.96695 * 113.99659 * 180.02562 * 8 6 5 27 26 H 1.08001 * 119.88843 * 180.02562 * 9 5 4 28 27 H 1.07997 * 119.87787 * 180.02562 * 10 9 5 29 28 H 1.09003 * 110.37086 * 322.92657 * 14 13 2 30 29 H 1.08999 * 110.37125 * 85.14721 * 14 13 2 31 30 H 1.09004 * 111.00251 * 81.06826 * 15 14 13 32 31 H 1.08999 * 111.00184 * 204.91614 * 15 14 13 33 32 H 1.08999 * 110.72239 * 153.86114 * 16 15 14 34 33 H 1.08995 * 110.72072 * 276.95984 * 16 15 14 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 1.2156 0.0000 0.0000 3 6 1.9542 1.2793 0.0000 4 6 3.1495 1.3960 0.7054 5 6 3.8395 2.6043 0.7000 6 8 5.7024 1.6344 2.2165 7 8 5.8913 3.9758 1.4873 8 6 3.3329 3.6936 -0.0114 9 6 2.1499 3.5766 -0.7102 10 6 1.4556 2.3783 -0.7107 11 9 0.2969 2.2696 -1.3967 12 7 1.8895 -1.1672 -0.0005 13 6 3.3540 -1.3138 0.0846 14 6 3.6528 -2.6906 -0.5595 15 6 2.4399 -3.5297 -0.0777 16 6 1.2856 -2.5053 -0.0797 17 1 0.7110 -2.5988 -1.0013 18 6 0.3908 -2.7349 1.1110 19 7 0.6733 -2.4597 2.3718 20 7 -0.3469 -2.7984 3.0838 21 7 -1.2535 -3.2841 2.3087 22 7 -0.8233 -3.2552 1.0936 23 1 3.5371 0.5530 1.2582 24 1 6.5358 1.8153 2.6723 25 1 6.7092 3.9642 2.0031 26 1 3.8698 4.6307 -0.0150 27 1 1.7633 4.4226 -1.2590 28 1 3.8480 -0.5186 -0.4738 29 1 3.6766 -1.3022 1.1257 30 1 3.6702 -2.6177 -1.6469 31 1 4.5882 -3.1036 -0.1821 32 1 2.2356 -4.3456 -0.7709 33 1 2.6117 -3.9137 0.9278 There are 55 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 55 No. of singly occupied orbitals= 1 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. CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300019905076.mol2 34 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 15:09:49 Heat of formation + Delta-G solvation = 90.665641 kcal Electronic energy + Delta-G solvation = -25594.756162 eV Core-core repulsion = 21420.409918 eV Total energy + Delta-G solvation = -4174.346244 eV No. of doubly occupied orbitals = 55 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 293.106 amu Computer time = 0.70 seconds Orbital eigenvalues (eV) -50.47691 -43.41246 -41.82842 -40.12644 -38.64395 -34.19094 -33.24935 -32.89870 -32.66874 -32.53704 -32.25908 -31.73905 -29.28564 -26.47314 -24.46388 -24.11519 -23.06323 -22.71665 -21.94594 -20.51558 -19.02129 -18.62158 -18.12247 -17.82799 -17.08354 -16.85976 -16.35077 -16.13625 -15.80922 -15.54984 -15.40726 -15.28639 -15.14162 -14.84765 -14.44350 -14.35847 -14.21324 -14.02558 -13.60776 -13.09244 -12.80600 -12.37421 -12.19780 -11.78959 -11.52015 -11.39328 -11.29539 -11.28288 -11.01095 -10.72510 -10.69495 -10.67811 -10.21558 -10.11967 -9.82093 -6.57702 -3.18056 -1.13005 -0.86816 1.11820 1.45606 1.72594 2.13024 2.22468 2.34866 2.59843 2.77667 3.00496 3.14560 3.42261 3.59218 3.65677 3.70868 3.98493 4.06907 4.11012 4.15130 4.24951 4.40663 4.51109 4.55246 4.73442 4.79731 4.82065 5.01607 5.04946 5.25066 5.34334 5.62095 5.88190 6.20335 6.28814 6.39384 6.58454 6.73020 9.00588 Molecular weight = 293.11amu Principal moments of inertia in cm(-1) A = 0.015675 B = 0.005942 C = 0.005209 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1785.821386 B = 4711.262047 C = 5373.957997 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.554 6.554 2 C 0.565 3.435 3 C -0.126 4.126 4 C -0.059 4.059 5 C 0.310 3.690 6 O -0.717 6.717 7 O -0.702 6.702 8 C -0.026 4.026 9 C -0.067 4.067 10 C 0.170 3.830 11 F -0.105 7.105 12 N -0.590 5.590 13 C 0.081 3.919 14 C -0.109 4.109 15 C -0.113 4.113 16 C 0.244 3.756 17 H 0.086 0.914 18 C 0.067 3.933 19 N -0.392 5.392 20 N -0.224 5.224 21 N -0.222 5.222 22 N -0.405 5.405 23 H 0.177 0.823 24 H 0.339 0.661 25 H 0.342 0.658 26 H 0.219 0.781 27 H 0.246 0.754 28 H 0.111 0.889 29 H 0.067 0.933 30 H 0.110 0.890 31 H 0.115 0.885 32 H 0.109 0.891 33 H 0.056 0.944 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 13.842 14.053 -14.713 24.609 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 -0.433 6.433 2 C 0.353 3.647 3 C -0.131 4.131 4 C -0.077 4.077 5 C 0.301 3.699 6 O -0.548 6.548 7 O -0.534 6.534 8 C -0.043 4.043 9 C -0.084 4.084 10 C 0.149 3.851 11 F -0.083 7.083 12 N -0.322 5.322 13 C -0.040 4.040 14 C -0.146 4.146 15 C -0.152 4.152 16 C 0.137 3.863 17 H 0.104 0.896 18 C -0.217 4.217 19 N -0.256 5.256 20 N -0.216 5.216 21 N -0.214 5.214 22 N -0.269 5.269 23 H 0.194 0.806 24 H 0.175 0.825 25 H 0.177 0.823 26 H 0.236 0.764 27 H 0.262 0.738 28 H 0.129 0.871 29 H 0.086 0.914 30 H 0.128 0.872 31 H 0.133 0.867 32 H 0.127 0.873 33 H 0.075 0.925 Dipole moment (debyes) X Y Z Total from point charges 11.146 13.776 -14.615 22.970 hybrid contribution 1.630 -0.344 1.346 2.142 sum 12.776 13.432 -13.269 22.797 Atomic orbital electron populations 1.90919 1.14710 1.86809 1.50857 1.17782 0.86333 0.83214 0.77401 1.19551 0.93894 0.95535 1.04079 1.21483 0.89755 0.99169 0.97287 1.28271 0.57018 0.94783 0.89851 1.93473 1.43189 1.42576 1.75553 1.93408 1.43899 1.41760 1.74293 1.21992 0.92563 0.99928 0.89806 1.21625 0.89923 0.97428 0.99461 1.18276 0.82987 0.93258 0.90587 1.91680 1.44716 1.96346 1.75528 1.48441 1.09288 1.04314 1.70186 1.22996 0.77777 1.01442 1.01816 1.22831 0.97912 0.91395 1.02503 1.22654 0.92924 0.96966 1.02693 1.19617 0.92794 0.82735 0.91136 0.89583 1.26125 0.94459 1.05879 0.95250 1.74466 1.23831 1.24364 1.02986 1.77861 0.97891 1.17871 1.27942 1.77865 1.25586 1.21766 0.96161 1.74523 1.11828 1.23622 1.16916 0.80632 0.82534 0.82251 0.76433 0.73779 0.87117 0.91448 0.87171 0.86665 0.87286 0.92534 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -0.55 -27.27 15.85 -3.91 -0.06 -27.33 16 2 C 0.56 21.33 7.24 86.75 0.63 21.96 16 3 C -0.13 -3.20 5.53 -20.08 -0.11 -3.31 16 4 C -0.06 -1.36 7.59 22.74 0.17 -1.18 16 5 C 0.31 6.14 9.79 22.82 0.22 6.36 16 6 O -0.72 -25.33 17.23 -127.47 -2.20 -27.53 16 7 O -0.70 -21.23 17.23 -127.47 -2.20 -23.43 16 8 C -0.03 -0.23 9.74 22.52 0.22 -0.01 16 9 C -0.07 -0.41 10.00 22.25 0.22 -0.19 16 10 C 0.17 3.03 7.25 22.77 0.17 3.20 16 11 F -0.10 -2.45 16.12 44.97 0.72 -1.72 16 12 N -0.59 -20.88 3.05 -795.68 -2.43 -23.31 16 13 C 0.08 2.00 5.13 86.86 0.45 2.45 16 14 C -0.11 -2.12 7.09 31.99 0.23 -1.90 16 15 C -0.11 -3.41 6.47 31.78 0.21 -3.20 16 16 C 0.24 9.98 3.42 44.60 0.15 10.13 16 17 H 0.09 3.50 8.14 -2.38 -0.02 3.48 16 18 C 0.07 3.76 6.22 138.59 0.86 4.62 16 19 N -0.39 -24.11 12.43 -51.30 -0.64 -24.75 16 20 N -0.22 -14.94 13.47 37.02 0.50 -14.44 16 21 N -0.22 -14.94 13.47 37.02 0.50 -14.44 16 22 N -0.40 -25.67 12.43 -51.30 -0.64 -26.30 16 23 H 0.18 4.75 5.13 -2.91 -0.01 4.74 16 24 H 0.34 10.14 8.90 -74.06 -0.66 9.48 16 25 H 0.34 8.91 8.90 -74.06 -0.66 8.25 16 26 H 0.22 0.94 7.76 -2.91 -0.02 0.92 16 27 H 0.25 -1.06 8.06 -2.91 -0.02 -1.09 16 28 H 0.11 1.99 6.59 -2.39 -0.02 1.97 16 29 H 0.07 1.89 7.23 -2.39 -0.02 1.87 16 30 H 0.11 1.53 8.14 -2.38 -0.02 1.52 16 31 H 0.12 1.71 8.14 -2.39 -0.02 1.69 16 32 H 0.11 2.73 8.14 -2.39 -0.02 2.71 16 33 H 0.06 2.02 7.84 -2.39 -0.02 2.00 16 Total: -1.00 -102.26 299.74 -4.54 -106.79 By element: Atomic # 1 Polarization: 39.04 SS G_CDS: -1.51 Total: 37.53 kcal Atomic # 6 Polarization: 35.51 SS G_CDS: 3.41 Total: 38.93 kcal Atomic # 7 Polarization: -100.54 SS G_CDS: -2.71 Total: -103.25 kcal Atomic # 8 Polarization: -73.83 SS G_CDS: -4.46 Total: -78.28 kcal Atomic # 9 Polarization: -2.45 SS G_CDS: 0.72 Total: -1.72 kcal Total: -102.26 -4.54 -106.79 kcal The number of atoms in the molecule is 33 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. REAL300019905076.mol2 34 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 197.458 kcal (2) G-P(sol) polarization free energy of solvation -102.257 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 95.201 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.535 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -106.792 kcal (6) G-S(sol) free energy of system = (1) + (5) 90.666 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.70 seconds