Wall clock time and date at job start Fri Jan 17 2020 00:11:25 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 * 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 1.21927 * 1 3 3 O 1.21926 * 119.99460 * 2 1 4 4 C 1.50693 * 120.00103 * 180.02562 * 2 1 3 5 5 C 1.53002 * 112.85321 * 9.66826 * 4 2 1 6 6 C 1.53000 * 109.46806 * 48.80420 * 5 4 2 7 7 C 1.53001 * 109.46886 * 180.02562 * 6 5 4 8 8 C 1.53000 * 109.46886 * 179.97438 * 7 6 5 9 9 N 1.46901 * 109.46769 * 179.97438 * 8 7 6 10 10 H 1.00901 * 109.47628 * 59.99844 * 9 8 7 11 11 H 1.00902 * 109.47123 * 299.99304 * 9 8 7 12 12 C 1.46902 * 109.46784 * 180.02562 * 9 8 7 13 13 C 1.50703 * 109.46927 * 179.97438 * 12 9 8 14 14 C 1.37951 * 120.06375 * 259.99568 * 13 12 9 15 15 C 1.38388 * 120.12305 * 179.97438 * 14 13 12 16 16 C 1.38353 * 120.24469 * 0.04488 * 15 14 13 17 17 C 1.37990 * 120.12105 * 359.97438 * 16 15 14 18 18 C 1.39366 * 119.87694 * 359.72588 * 17 16 15 19 Xx 1.57001 * 120.12353 * 180.27628 * 18 17 16 20 19 O 1.41992 * 120.00395 * 180.27393 * 19 18 17 21 20 O 1.42005 * 119.99704 * 0.26543 * 19 18 17 22 21 C 1.53790 * 113.68852 * 140.93718 * 4 2 1 23 22 C 1.53784 * 87.08153 * 89.12824 * 22 4 2 24 23 C 1.53778 * 87.08202 * 25.43127 * 23 22 4 25 24 H 1.09002 * 109.46838 * 288.80777 * 5 4 2 26 25 H 1.09001 * 109.47142 * 168.80326 * 5 4 2 27 26 H 1.08992 * 109.47399 * 60.00048 * 6 5 4 28 27 H 1.09001 * 109.47194 * 299.99875 * 6 5 4 29 28 H 1.08992 * 109.47514 * 59.99566 * 7 6 5 30 29 H 1.09001 * 109.46652 * 299.99655 * 7 6 5 31 30 H 1.09002 * 109.47398 * 59.99503 * 8 7 6 32 31 H 1.09001 * 109.47194 * 299.99323 * 8 7 6 33 32 H 1.09001 * 109.47165 * 299.99516 * 12 9 8 34 33 H 1.08992 * 109.47412 * 59.99679 * 12 9 8 35 34 H 1.08003 * 119.93553 * 359.97438 * 14 13 12 36 35 H 1.08001 * 119.87936 * 180.02562 * 15 14 13 37 36 H 1.08007 * 119.93525 * 179.97438 * 16 15 14 38 37 H 1.07999 * 120.06075 * 180.02562 * 17 16 15 39 38 H 0.96702 * 114.00328 * 179.97438 * 20 19 18 40 39 H 0.96700 * 114.00070 * 179.97438 * 21 19 18 41 40 H 1.09004 * 113.60954 * 203.67325 * 22 4 2 42 41 H 1.08995 * 113.61280 * 334.57911 * 22 4 2 43 42 H 1.09002 * 113.60958 * 270.88595 * 23 22 4 44 43 H 1.08999 * 113.69246 * 139.98987 * 23 22 4 45 44 H 1.09001 * 113.61462 * 220.02206 * 24 23 22 46 45 H 1.08995 * 113.69071 * 89.12949 * 24 23 22 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 1.2193 0.0000 0.0000 3 8 1.8288 1.0560 0.0000 4 6 1.9728 -1.3050 -0.0006 5 6 1.0662 -2.5145 -0.2379 6 6 0.1692 -2.2496 -1.4487 7 6 -0.7378 -3.4588 -1.6857 8 6 -1.6353 -3.1936 -2.8961 9 7 -2.5057 -4.3549 -3.1239 10 1 -3.0787 -4.5111 -2.3082 11 1 -1.9388 -5.1711 -3.2981 12 6 -3.3670 -4.1005 -4.2865 13 6 -4.2595 -5.2920 -4.5206 14 6 -3.9405 -6.2132 -5.4967 15 6 -4.7590 -7.3081 -5.7124 16 6 -5.9012 -7.4849 -4.9521 17 6 -6.2302 -6.5695 -3.9733 18 6 -5.4062 -5.4683 -3.7476 19 8 -4.9334 -3.3026 -2.4072 20 8 -6.9403 -4.6086 -1.8454 21 6 3.2287 -1.2930 -0.8881 22 6 3.9984 -0.7880 0.3438 23 6 2.9190 -1.4706 1.2004 24 1 0.4469 -2.6828 0.6432 25 1 1.6787 -3.3964 -0.4255 26 1 0.7883 -2.0812 -2.3297 27 1 -0.4433 -1.3677 -1.2611 28 1 -1.3570 -3.6268 -0.8046 29 1 -0.1256 -4.3409 -1.8731 30 1 -1.0165 -3.0253 -3.7774 31 1 -2.2476 -2.3116 -2.7082 32 1 -3.9796 -3.2186 -4.0989 33 1 -2.7479 -3.9321 -5.1675 34 1 -3.0504 -6.0797 -6.0936 35 1 -4.5052 -8.0271 -6.4773 36 1 -6.5366 -8.3410 -5.1249 37 1 -7.1218 -6.7087 -3.3801 38 1 -5.2398 -2.7180 -1.7005 39 1 -7.0814 -3.9171 -1.1843 40 1 3.5381 -2.2840 -1.2202 41 1 3.1819 -0.5683 -1.7009 42 1 4.0082 0.2979 0.4376 43 1 4.9881 -1.2314 0.4539 44 1 2.6222 -0.8894 2.0734 45 1 3.1425 -2.5101 1.4400 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 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=WATER REAL300018443955.mol2 46 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 00:11:25 Heat of formation + Delta-G solvation = 70.937846 kcal Electronic energy + Delta-G solvation = -25637.608240 eV Core-core repulsion = 21779.291787 eV Total energy + Delta-G solvation = -3858.316453 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 294.189 amu Computer time = 1.18 seconds Orbital eigenvalues (eV) -41.85920 -41.09884 -40.09164 -37.81806 -36.05028 -34.67570 -33.47634 -33.18189 -32.57578 -32.18020 -30.53407 -27.61510 -26.61150 -26.09798 -24.10637 -23.80723 -22.98026 -22.32852 -21.61272 -20.09071 -18.76696 -18.34677 -17.40472 -17.06841 -16.96269 -16.78388 -16.34185 -16.00490 -15.97723 -15.76523 -15.57912 -15.09420 -14.87280 -14.79598 -14.58430 -14.39708 -14.15040 -13.72620 -13.44707 -13.31794 -13.21827 -13.06874 -12.74731 -12.65031 -12.32392 -12.00622 -11.86595 -11.50721 -11.38384 -11.23150 -10.97965 -10.84481 -10.77595 -10.73541 -10.18128 -10.17985 -9.97241 -9.27291 -6.61937 -3.03255 -0.83347 -0.47503 1.10788 1.96885 2.39734 2.71110 2.98431 2.99496 3.17603 3.34596 3.36922 3.61214 3.66185 3.79075 3.82018 3.83981 3.91949 3.95419 4.01720 4.13137 4.24363 4.30309 4.38417 4.42596 4.51017 4.55773 4.60756 4.67915 4.74166 4.76972 4.81969 4.84136 4.86209 4.91711 4.95756 5.04205 5.06886 5.16115 5.17426 5.23682 5.36238 5.53503 5.72854 5.88038 6.27568 6.47098 8.16418 8.47963 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.721 6.721 2 C 0.487 3.513 3 O -0.744 6.744 4 C -0.154 4.154 5 C -0.074 4.074 6 C -0.134 4.134 7 C -0.130 4.130 8 C 0.015 3.985 9 N -0.485 5.485 10 H 0.428 0.572 11 H 0.444 0.556 12 C 0.047 3.953 13 C -0.119 4.119 14 C -0.024 4.024 15 C -0.087 4.087 16 C -0.037 4.037 17 C -0.130 4.130 18 C 0.323 3.677 19 O -0.717 6.717 20 O -0.755 6.755 21 C -0.101 4.101 22 C -0.139 4.139 23 C -0.121 4.121 24 H 0.038 0.962 25 H 0.092 0.908 26 H 0.062 0.938 27 H 0.057 0.943 28 H 0.068 0.932 29 H 0.120 0.880 30 H 0.162 0.838 31 H 0.101 0.899 32 H 0.133 0.867 33 H 0.199 0.801 34 H 0.235 0.765 35 H 0.204 0.796 36 H 0.195 0.805 37 H 0.161 0.839 38 H 0.343 0.657 39 H 0.332 0.668 40 H 0.120 0.880 41 H 0.035 0.965 42 H 0.045 0.955 43 H 0.088 0.912 44 H 0.022 0.978 45 H 0.115 0.885 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -11.497 -33.560 -25.292 43.568 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 -0.639 6.639 2 C 0.327 3.673 3 O -0.662 6.662 4 C -0.156 4.156 5 C -0.111 4.111 6 C -0.172 4.172 7 C -0.168 4.168 8 C -0.108 4.108 9 N 0.021 4.979 10 H 0.262 0.738 11 H 0.280 0.720 12 C -0.074 4.074 13 C -0.119 4.119 14 C -0.041 4.041 15 C -0.104 4.104 16 C -0.055 4.055 17 C -0.148 4.148 18 C 0.316 3.684 19 O -0.551 6.551 20 O -0.586 6.586 21 C -0.138 4.138 22 C -0.177 4.177 23 C -0.158 4.158 24 H 0.056 0.944 25 H 0.110 0.890 26 H 0.081 0.919 27 H 0.076 0.924 28 H 0.087 0.913 29 H 0.138 0.862 30 H 0.180 0.820 31 H 0.120 0.880 32 H 0.151 0.849 33 H 0.217 0.783 34 H 0.252 0.748 35 H 0.221 0.779 36 H 0.212 0.788 37 H 0.178 0.822 38 H 0.181 0.819 39 H 0.166 0.834 40 H 0.138 0.862 41 H 0.054 0.946 42 H 0.064 0.936 43 H 0.107 0.893 44 H 0.041 0.959 45 H 0.133 0.867 Dipole moment (debyes) X Y Z Total from point charges -11.357 -33.933 -26.530 44.546 hybrid contribution -1.304 2.334 3.033 4.043 sum -12.661 -31.599 -23.497 41.363 Atomic orbital electron populations 1.90441 1.19381 1.91165 1.62943 1.18806 0.85971 0.87845 0.74713 1.90592 1.74610 1.37734 1.63305 1.22896 0.95959 0.98105 0.98674 1.21165 0.96821 0.94940 0.98206 1.21645 0.98641 0.99482 0.97439 1.21864 0.98111 0.99753 0.97055 1.23537 0.94852 0.88341 1.04026 1.43976 1.17517 1.18345 1.18043 0.73760 0.72025 1.22660 0.95230 0.97858 0.91682 1.20612 0.93737 1.00900 0.96697 1.22315 1.01945 0.88622 0.91186 1.22480 0.91472 0.98037 0.98365 1.22060 0.98229 0.96416 0.88771 1.22164 1.02489 0.90629 0.99482 1.29109 0.95190 0.71610 0.72498 1.92950 1.56691 1.48886 1.56556 1.93371 1.58645 1.47442 1.59139 1.22703 0.94408 1.01311 0.95407 1.22702 0.97958 0.99538 0.97471 1.22807 0.96578 1.01146 0.95305 0.94359 0.88954 0.91898 0.92419 0.91306 0.86204 0.81983 0.88044 0.84907 0.78346 0.74837 0.77915 0.78801 0.82212 0.81949 0.83362 0.86230 0.94645 0.93635 0.89304 0.95873 0.86673 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -0.72 -34.38 14.67 19.03 0.28 -34.10 16 2 C 0.49 21.60 6.84 71.23 0.49 22.09 16 3 O -0.74 -40.42 16.16 19.04 0.31 -40.11 16 4 C -0.15 -3.94 1.00 -52.40 -0.05 -3.99 16 5 C -0.07 -0.89 4.50 30.60 0.14 -0.75 16 6 C -0.13 -0.68 4.79 30.59 0.15 -0.54 16 7 C -0.13 2.00 5.44 30.59 0.17 2.16 16 8 C 0.02 -0.40 5.37 86.30 0.46 0.06 16 9 N -0.48 17.71 1.59 -517.92 -0.82 16.88 16 10 H 0.43 -13.26 7.02 -89.69 -0.63 -13.89 16 11 H 0.44 -21.01 8.66 -89.69 -0.78 -21.78 16 12 C 0.05 -1.67 4.64 85.56 0.40 -1.27 16 13 C -0.12 3.95 5.38 -19.65 -0.11 3.85 16 14 C -0.02 0.96 9.66 22.24 0.21 1.18 16 15 C -0.09 3.25 10.04 22.33 0.22 3.48 16 16 C -0.04 1.16 10.03 22.24 0.22 1.39 16 17 C -0.13 2.85 9.75 22.48 0.22 3.07 16 18 C 0.32 -6.61 9.76 22.83 0.22 -6.39 16 19 O -0.72 4.81 12.34 -127.47 -1.57 3.24 16 20 O -0.76 -5.83 17.25 -127.47 -2.20 -8.03 16 21 C -0.10 -1.96 7.06 31.12 0.22 -1.74 16 22 C -0.14 -3.22 7.63 31.12 0.24 -2.98 16 23 C -0.12 -2.77 7.22 31.12 0.22 -2.54 16 24 H 0.04 0.59 8.14 -2.39 -0.02 0.57 16 25 H 0.09 0.20 7.94 -2.39 -0.02 0.19 16 26 H 0.06 0.19 8.14 -2.39 -0.02 0.17 16 27 H 0.06 1.10 5.28 -2.39 -0.01 1.09 16 28 H 0.07 -0.83 8.14 -2.39 -0.02 -0.85 16 29 H 0.12 -2.89 8.14 -2.39 -0.02 -2.91 16 30 H 0.16 -5.29 8.14 -2.39 -0.02 -5.31 16 31 H 0.10 -1.81 8.14 -2.39 -0.02 -1.83 16 32 H 0.13 -3.37 5.80 -2.39 -0.01 -3.39 16 33 H 0.20 -9.10 8.00 -2.39 -0.02 -9.12 16 34 H 0.24 -11.74 8.03 -2.91 -0.02 -11.76 16 35 H 0.20 -8.64 8.06 -2.91 -0.02 -8.66 16 36 H 0.20 -6.68 8.06 -2.91 -0.02 -6.70 16 37 H 0.16 -2.54 7.77 -2.91 -0.02 -2.56 16 38 H 0.34 -0.75 8.90 -74.06 -0.66 -1.41 16 39 H 0.33 2.26 8.90 -74.06 -0.66 1.60 16 40 H 0.12 0.98 7.96 -2.39 -0.02 0.96 16 41 H 0.03 0.86 8.10 -2.39 -0.02 0.84 16 42 H 0.04 1.50 7.03 -2.39 -0.02 1.49 16 43 H 0.09 1.32 8.14 -2.39 -0.02 1.30 16 44 H 0.02 0.67 8.09 -2.39 -0.02 0.65 16 45 H 0.12 1.50 8.10 -2.39 -0.02 1.48 16 Total: 0.00 -121.20 359.83 -3.69 -124.89 By element: Atomic # 1 Polarization: -76.72 SS G_CDS: -3.11 Total: -79.84 kcal Atomic # 6 Polarization: 13.64 SS G_CDS: 3.43 Total: 17.06 kcal Atomic # 7 Polarization: 17.71 SS G_CDS: -0.82 Total: 16.88 kcal Atomic # 8 Polarization: -75.81 SS G_CDS: -3.18 Total: -79.00 kcal Total: -121.20 -3.69 -124.89 kcal The number of atoms in the molecule is 45 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. REAL300018443955.mol2 46 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 195.829 kcal (2) G-P(sol) polarization free energy of solvation -121.198 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 74.631 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.693 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -124.891 kcal (6) G-S(sol) free energy of system = (1) + (5) 70.938 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.18 seconds