Wall clock time and date at job start Thu Jan 16 2020 23:52:57 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= 0 * AM1 - THE AM1 HAMILTONIAN TO BE USED * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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 1.21924 * 1 3 3 O 1.21919 * 120.00223 * 2 1 4 4 C 1.50703 * 119.99555 * 179.97438 * 2 1 3 5 5 O 1.42905 * 109.47271 * 0.02562 * 4 2 1 6 6 C 1.35897 * 116.99869 * 179.97438 * 5 4 2 7 7 C 1.38738 * 120.05227 * 180.02562 * 6 5 4 8 8 C 1.38138 * 119.94049 * 180.02562 * 7 6 5 9 9 C 1.38262 * 120.06012 * 0.02562 * 8 7 6 10 10 C 1.50703 * 119.94685 * 179.97438 * 9 8 7 11 11 C 1.53000 * 109.46912 * 90.00006 * 10 9 8 12 12 N 1.46901 * 109.46769 * 180.02562 * 11 10 9 13 13 H 1.00901 * 109.47628 * 59.99844 * 12 11 10 14 14 H 1.00902 * 109.47123 * 299.99304 * 12 11 10 15 15 C 1.46902 * 109.46784 * 180.02562 * 12 11 10 16 16 C 1.50703 * 109.46927 * 179.97438 * 15 12 11 17 17 C 1.37951 * 120.06375 * 259.99568 * 16 15 12 18 18 C 1.38388 * 120.12305 * 179.97438 * 17 16 15 19 19 C 1.38353 * 120.24469 * 0.04488 * 18 17 16 20 20 C 1.37990 * 120.12105 * 359.97438 * 19 18 17 21 21 C 1.39366 * 119.87694 * 359.72588 * 20 19 18 22 Xx 1.57001 * 120.12353 * 180.27628 * 21 20 19 23 22 O 1.41992 * 120.00395 * 180.27393 * 22 21 20 24 23 O 1.42005 * 119.99704 * 0.26543 * 22 21 20 25 24 C 1.38270 * 120.10980 * 0.24808 * 9 8 7 26 25 C 1.38141 * 120.05541 * 359.45518 * 25 9 8 27 26 H 1.09002 * 109.46915 * 240.00140 * 4 2 1 28 27 H 1.08994 * 109.47069 * 120.00272 * 4 2 1 29 28 H 1.07996 * 120.02821 * 359.97438 * 7 6 5 30 29 H 1.08001 * 119.97103 * 179.97438 * 8 7 6 31 30 H 1.08992 * 109.47158 * 329.99773 * 10 9 8 32 31 H 1.09001 * 109.46980 * 209.99879 * 10 9 8 33 32 H 1.09002 * 109.47398 * 59.99922 * 11 10 9 34 33 H 1.09001 * 109.47194 * 299.99742 * 11 10 9 35 34 H 1.09001 * 109.47165 * 299.99516 * 15 12 11 36 35 H 1.08992 * 109.47412 * 59.99679 * 15 12 11 37 36 H 1.08003 * 119.93553 * 359.97438 * 17 16 15 38 37 H 1.08001 * 119.87936 * 180.02562 * 18 17 16 39 38 H 1.08007 * 119.93525 * 179.97438 * 19 18 17 40 39 H 1.07999 * 120.06075 * 180.02562 * 20 19 18 41 40 H 0.96702 * 114.00328 * 179.97438 * 23 22 21 42 41 H 0.96700 * 114.00070 * 179.97438 * 24 22 21 43 42 H 1.07999 * 119.97019 * 179.70413 * 25 9 8 44 43 H 1.07998 * 120.03323 * 180.24999 * 26 25 9 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 1.9727 -1.3052 0.0006 5 8 1.0440 -2.3913 0.0005 6 6 1.5634 -3.6471 0.0004 7 6 0.7192 -4.7481 -0.0002 8 6 1.2496 -6.0236 0.0002 9 6 2.6205 -6.2036 0.0019 10 6 3.1964 -7.5962 0.0030 11 6 3.3930 -8.0679 -1.4392 12 7 3.9538 -9.4256 -1.4380 13 1 3.3202 -10.0510 -0.9631 14 1 4.8431 -9.4218 -0.9613 15 6 4.1431 -9.8783 -2.8227 16 6 4.7191 -11.2709 -2.8216 17 6 6.0700 -11.4602 -3.0269 18 6 6.6003 -12.7385 -3.0256 19 6 5.7797 -13.8332 -2.8196 20 6 4.4269 -13.6555 -2.6137 21 6 3.8885 -12.3700 -2.6077 22 8 1.8044 -10.8503 -2.3678 23 8 1.5074 -13.2821 -2.1502 24 6 3.4639 -5.1079 0.0083 25 6 2.9385 -3.8303 0.0016 26 1 2.5993 -1.3626 0.8906 27 1 2.5993 -1.3633 -0.8893 28 1 -0.3517 -4.6081 -0.0003 29 1 0.5929 -6.8810 0.0001 30 1 2.5123 -8.2719 0.5162 31 1 4.1571 -7.5917 0.5179 32 1 4.0772 -7.3922 -1.9524 33 1 2.4323 -8.0724 -1.9541 34 1 3.1827 -9.8823 -3.3382 35 1 4.8278 -9.2028 -3.3354 36 1 6.7150 -10.6092 -3.1888 37 1 7.6586 -12.8821 -3.1862 38 1 6.1988 -14.8286 -2.8200 39 1 3.7872 -14.5106 -2.4526 40 1 0.8504 -10.8221 -2.2121 41 1 0.5780 -13.0540 -2.0116 42 1 4.5343 -5.2511 0.0144 43 1 3.5977 -2.9748 0.0025 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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) 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=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300018338933.mol2 44 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 23:52:57 Heat of formation + Delta-G solvation = 98.581138 kcal Electronic energy + Delta-G solvation = -27065.771078 eV Core-core repulsion = 22816.367953 eV Total energy + Delta-G solvation = -4249.403125 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 318.157 amu Computer time = 1.82 seconds Orbital eigenvalues (eV) -43.17370 -41.46104 -40.72326 -38.65597 -37.30292 -35.52106 -34.12710 -33.72281 -33.45065 -33.22196 -33.01635 -32.00017 -29.96664 -28.47806 -27.66973 -25.62111 -25.18469 -24.08348 -23.71461 -22.11856 -21.55172 -19.73251 -19.02019 -18.93975 -18.61900 -18.35841 -18.04745 -17.27097 -16.90377 -16.70174 -16.42573 -16.18303 -16.02112 -15.91575 -15.72258 -15.62105 -15.33123 -15.02127 -14.83857 -14.69823 -14.55502 -14.26488 -14.03784 -13.85158 -13.73777 -13.41641 -12.85397 -12.73346 -12.66661 -12.37971 -12.03074 -11.98427 -11.89077 -11.56465 -11.17250 -10.90460 -9.96089 -8.84538 -8.48832 -8.34826 -7.99668 -7.29453 -4.17054 -1.96662 -1.63545 -0.34345 0.39817 0.41475 0.76086 1.13944 1.51578 1.63697 1.87140 2.01770 2.16226 2.39386 2.45072 2.49370 2.59933 2.65776 2.85755 2.93883 2.96589 3.06288 3.11453 3.13237 3.41035 3.44855 3.48423 3.55729 3.71033 3.85471 3.86751 3.90172 4.02391 4.40584 4.50307 4.63876 4.75012 5.04245 5.11964 5.30410 5.43378 5.49144 5.59059 5.70610 5.73819 5.82658 5.90264 7.08894 9.65988 10.05539 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.668 6.668 2 C 0.499 3.501 3 O -0.681 6.681 4 C -0.010 4.010 5 O -0.274 6.274 6 C 0.160 3.840 7 C -0.159 4.159 8 C -0.066 4.066 9 C -0.173 4.173 10 C -0.084 4.084 11 C -0.002 4.002 12 N -0.500 5.500 13 H 0.434 0.566 14 H 0.417 0.583 15 C 0.046 3.954 16 C -0.140 4.140 17 C -0.058 4.058 18 C -0.104 4.104 19 C -0.043 4.043 20 C -0.109 4.109 21 C 0.314 3.686 22 O -0.735 6.735 23 O -0.580 6.580 24 C -0.065 4.065 25 C -0.218 4.218 26 H 0.063 0.937 27 H 0.062 0.938 28 H 0.136 0.864 29 H 0.125 0.875 30 H 0.089 0.911 31 H 0.087 0.913 32 H 0.130 0.870 33 H 0.135 0.865 34 H 0.171 0.829 35 H 0.141 0.859 36 H 0.176 0.824 37 H 0.168 0.832 38 H 0.176 0.824 39 H 0.182 0.818 40 H 0.346 0.654 41 H 0.357 0.643 42 H 0.120 0.880 43 H 0.134 0.866 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 22.017 -48.009 -8.452 53.489 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 -0.581 6.581 2 C 0.332 3.668 3 O -0.598 6.598 4 C -0.087 4.087 5 O -0.185 6.185 6 C 0.111 3.889 7 C -0.178 4.178 8 C -0.084 4.084 9 C -0.174 4.174 10 C -0.122 4.122 11 C -0.124 4.124 12 N 0.008 4.992 13 H 0.270 0.730 14 H 0.247 0.753 15 C -0.076 4.076 16 C -0.141 4.141 17 C -0.077 4.077 18 C -0.121 4.121 19 C -0.061 4.061 20 C -0.127 4.127 21 C 0.302 3.698 22 O -0.567 6.567 23 O -0.409 6.409 24 C -0.083 4.083 25 C -0.236 4.236 26 H 0.081 0.919 27 H 0.080 0.920 28 H 0.154 0.846 29 H 0.143 0.857 30 H 0.108 0.892 31 H 0.106 0.894 32 H 0.148 0.852 33 H 0.153 0.847 34 H 0.188 0.812 35 H 0.159 0.841 36 H 0.193 0.807 37 H 0.186 0.814 38 H 0.194 0.806 39 H 0.199 0.801 40 H 0.185 0.815 41 H 0.195 0.805 42 H 0.138 0.862 43 H 0.151 0.849 Dipole moment (debyes) X Y Z Total from point charges 22.873 -47.575 -8.939 53.539 hybrid contribution -1.521 -0.312 0.564 1.652 sum 21.352 -47.887 -8.375 53.096 Atomic orbital electron populations 1.90697 1.17306 1.89741 1.60345 1.17897 0.86750 0.84748 0.77410 1.90748 1.74092 1.31549 1.63386 1.24703 0.94459 0.89326 1.00219 1.86444 1.36260 1.10855 1.84908 1.19688 0.91853 0.87240 0.90114 1.20573 1.00629 0.90212 1.06382 1.20709 0.93869 0.96350 0.97513 1.18847 0.93644 0.92215 1.12707 1.20728 1.03309 0.96601 0.91526 1.24106 1.05300 0.79010 1.03976 1.44357 1.19942 1.18612 1.16333 0.72951 0.75274 1.22570 1.10032 0.92465 0.82498 1.20156 0.90962 0.94006 1.08949 1.21582 0.89147 1.00309 0.96615 1.21933 1.02996 0.91350 0.95824 1.21737 0.87704 1.02215 0.94419 1.21972 0.94435 0.97062 0.99188 1.29041 0.46292 0.92067 1.02416 1.93048 1.26499 1.40835 1.96366 1.93414 1.27334 1.22738 1.97458 1.20682 0.98754 0.91526 0.97340 1.21448 0.94712 0.98678 1.08804 0.91890 0.91967 0.84638 0.85716 0.89238 0.89429 0.85221 0.84714 0.81193 0.84059 0.80678 0.81413 0.80644 0.80097 0.81527 0.80523 0.86196 0.84865 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 25. 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 -0.67 -19.11 17.40 -26.63 -0.46 -19.58 16 2 C 0.50 12.55 8.13 36.01 0.29 12.84 16 3 O -0.68 -19.15 18.00 -20.22 -0.36 -19.52 16 4 C -0.01 -0.16 5.30 36.01 0.19 0.03 16 5 O -0.27 -4.00 9.67 -39.26 -0.38 -4.38 16 6 C 0.16 1.23 6.69 -39.21 -0.26 0.97 16 7 C -0.16 -0.64 9.99 -39.43 -0.39 -1.03 16 8 C -0.07 0.12 9.69 -39.61 -0.38 -0.26 16 9 C -0.17 0.87 5.13 -104.60 -0.54 0.34 16 10 C -0.08 1.08 5.57 -27.88 -0.16 0.92 16 11 C 0.00 0.04 5.35 -3.82 -0.02 0.02 16 12 N -0.50 10.41 1.59 -115.06 -0.18 10.22 16 13 H 0.43 -8.52 7.02 -39.29 -0.28 -8.79 16 14 H 0.42 -10.18 8.66 -39.29 -0.34 -10.52 16 15 C 0.05 -0.88 4.64 -4.97 -0.02 -0.90 16 16 C -0.14 2.44 5.38 -104.29 -0.56 1.87 16 17 C -0.06 1.09 9.66 -39.63 -0.38 0.71 16 18 C -0.10 1.79 10.04 -39.48 -0.40 1.40 16 19 C -0.04 0.69 10.03 -39.63 -0.40 0.29 16 20 C -0.11 1.50 9.75 -39.25 -0.38 1.12 16 21 C 0.31 -4.21 9.76 -38.72 -0.38 -4.59 16 22 O -0.73 7.22 12.34 -57.73 -0.71 6.50 16 23 O -0.58 2.77 17.25 -57.73 -1.00 1.77 16 24 C -0.06 0.14 9.69 -39.60 -0.38 -0.25 16 25 C -0.22 -0.85 9.04 -39.43 -0.36 -1.20 16 26 H 0.06 0.87 7.66 -51.93 -0.40 0.47 16 27 H 0.06 0.84 7.66 -51.93 -0.40 0.44 16 28 H 0.14 0.61 8.06 -52.49 -0.42 0.19 16 29 H 0.12 -0.61 8.06 -52.49 -0.42 -1.04 16 30 H 0.09 -1.19 8.08 -51.93 -0.42 -1.61 16 31 H 0.09 -1.27 8.08 -51.93 -0.42 -1.69 16 32 H 0.13 -2.32 8.14 -51.93 -0.42 -2.74 16 33 H 0.13 -2.06 8.14 -51.93 -0.42 -2.49 16 34 H 0.17 -2.69 5.80 -51.93 -0.30 -3.00 16 35 H 0.14 -3.09 8.00 -51.93 -0.42 -3.51 16 36 H 0.18 -3.76 8.03 -52.48 -0.42 -4.18 16 37 H 0.17 -3.12 8.06 -52.49 -0.42 -3.54 16 38 H 0.18 -3.06 8.06 -52.48 -0.42 -3.48 16 39 H 0.18 -2.29 7.77 -52.49 -0.41 -2.70 16 40 H 0.35 -3.12 8.90 45.56 0.41 -2.71 16 41 H 0.36 -2.36 8.90 45.56 0.41 -1.96 16 42 H 0.12 -0.67 8.06 -52.49 -0.42 -1.10 16 43 H 0.13 0.61 6.30 -52.49 -0.33 0.28 16 LS Contribution 367.55 15.07 5.54 5.54 Total: 0.00 -52.46 367.55 -8.37 -60.83 By element: Atomic # 1 Polarization: -47.39 SS G_CDS: -6.28 Total: -53.67 kcal Atomic # 6 Polarization: 16.81 SS G_CDS: -4.53 Total: 12.28 kcal Atomic # 7 Polarization: 10.41 SS G_CDS: -0.18 Total: 10.22 kcal Atomic # 8 Polarization: -32.29 SS G_CDS: -2.91 Total: -35.20 kcal Total LS contribution 5.54 Total: 5.54 kcal Total: -52.46 -8.37 -60.83 kcal The number of atoms in the molecule is 43 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. REAL300018338933.mol2 44 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 159.408 kcal (2) G-P(sol) polarization free energy of solvation -52.459 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 106.948 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.367 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -60.827 kcal (6) G-S(sol) free energy of system = (1) + (5) 98.581 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.82 seconds