Wall clock time and date at job start Fri Jan 17 2020 00:13:35 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 1.21921 * 1 3 3 O 1.21922 * 120.00285 * 2 1 4 4 C 1.50704 * 119.99986 * 180.02562 * 2 1 3 5 5 C 1.53879 * 113.59785 * 139.99572 * 4 2 1 6 6 C 1.53252 * 86.92401 * 139.69264 * 5 4 2 7 7 C 1.53274 * 87.62344 * 334.86416 * 6 5 4 8 8 C 1.52668 * 113.88502 * 219.78912 * 6 5 4 9 9 C 1.52769 * 109.75425 * 169.31135 * 8 6 5 10 10 N 1.46895 * 109.23095 * 187.68510 * 9 8 6 11 11 H 1.00904 * 109.47343 * 295.00473 * 10 9 8 12 12 H 1.00906 * 109.46827 * 55.00047 * 10 9 8 13 13 C 1.46901 * 109.47391 * 174.99875 * 10 9 8 14 14 C 1.50697 * 109.47087 * 180.02562 * 13 10 9 15 15 C 1.38366 * 119.87973 * 269.72547 * 14 13 10 16 16 C 1.37982 * 120.12252 * 179.76442 * 15 14 13 17 17 C 1.39394 * 119.87383 * 0.53155 * 16 15 14 18 Xx 1.57001 * 120.11792 * 179.69856 * 17 16 15 19 18 O 1.42000 * 119.99641 * 180.02562 * 18 17 16 20 19 O 1.41997 * 120.00247 * 0.02562 * 18 17 16 21 20 C 1.39383 * 119.75811 * 359.72451 * 17 16 15 22 21 C 1.37975 * 119.87884 * 359.97438 * 21 17 16 23 22 C 1.52548 * 110.71342 * 67.41185 * 9 8 6 24 23 C 1.53090 * 110.20907 * 288.23131 * 23 9 8 25 24 S 1.81414 * 113.48992 * 89.47090 * 6 5 4 26 25 O 1.42095 * 108.70391 * 68.04702 * 25 6 5 27 26 O 1.42102 * 108.82852 * 296.60729 * 25 6 5 28 27 H 1.08993 * 112.83663 * 8.84799 * 4 2 1 29 28 H 1.08996 * 113.63794 * 25.18714 * 5 4 2 30 29 H 1.08999 * 113.63728 * 254.20037 * 5 4 2 31 30 H 1.08999 * 113.64103 * 139.64088 * 7 6 5 32 31 H 1.09000 * 113.64365 * 270.63015 * 7 6 5 33 32 H 1.08998 * 109.42395 * 289.39753 * 8 6 5 34 33 H 1.08996 * 109.42342 * 49.28183 * 8 6 5 35 34 H 1.09007 * 109.22832 * 307.09593 * 9 8 6 36 35 H 1.08993 * 109.46949 * 300.00008 * 13 10 9 37 36 H 1.08996 * 109.47055 * 60.00206 * 13 10 9 38 37 H 1.07993 * 119.93947 * 0.02741 * 15 14 13 39 38 H 1.07998 * 120.06528 * 180.23533 * 16 15 14 40 39 H 0.96704 * 113.99487 * 180.02562 * 19 18 17 41 40 H 0.96696 * 114.00024 * 179.97438 * 20 18 17 42 41 H 1.08002 * 120.06410 * 180.02562 * 21 17 16 43 42 H 1.08005 * 119.93887 * 180.02562 * 22 21 17 44 43 H 1.08996 * 109.34824 * 168.00388 * 23 9 8 45 44 H 1.09000 * 109.34681 * 48.45257 * 23 9 8 46 45 H 1.08997 * 109.58577 * 305.44712 * 24 23 9 47 46 H 1.09006 * 109.58403 * 185.02444 * 24 23 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 -1.3051 -0.0006 5 6 3.2162 -1.2981 -0.9071 6 6 3.9256 -2.0859 0.1996 7 6 2.9349 -1.4634 1.1898 8 6 5.3744 -1.6623 0.4283 9 6 5.9051 -2.3072 1.7075 10 7 7.2295 -1.7515 2.0160 11 1 7.8814 -2.0141 1.2920 12 1 7.1689 -0.7455 2.0653 13 6 7.6929 -2.2780 3.3068 14 6 9.0512 -1.7074 3.6236 15 6 10.1918 -2.3729 3.2103 16 6 11.4380 -1.8524 3.4934 17 6 11.5467 -0.6598 4.2067 18 8 13.0696 1.1487 5.2653 19 8 14.1340 -0.7441 4.1106 20 6 10.3944 0.0036 4.6251 21 6 9.1533 -0.5226 4.3311 22 6 6.0220 -3.8191 1.5412 23 6 4.6308 -4.4576 1.5177 24 16 3.7485 -3.8838 0.0347 25 8 4.4665 -4.3088 -1.1155 26 8 2.3745 -4.2229 0.1623 27 1 1.3247 -2.1677 -0.1555 28 1 3.6318 -0.3040 -1.0711 29 1 3.0868 -1.8621 -1.8308 30 1 2.5799 -2.1601 1.9491 31 1 3.2724 -0.5151 1.6080 32 1 5.9831 -1.9810 -0.4178 33 1 5.4244 -0.5776 0.5226 34 1 5.2235 -2.0881 2.5295 35 1 6.9886 -1.9942 4.0888 36 1 7.7583 -3.3647 3.2536 37 1 10.1065 -3.2990 2.6616 38 1 12.3276 -2.3706 3.1671 39 1 13.9802 1.4347 5.4205 40 1 14.9571 -0.3025 4.3607 41 1 10.4728 0.9282 5.1777 42 1 8.2598 -0.0092 4.6545 43 1 6.5943 -4.2307 2.3725 44 1 6.5369 -4.0408 0.6064 45 1 4.0780 -4.1619 2.4093 46 1 4.7275 -5.5430 1.4884 There are 66 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 66 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) S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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 REAL300018448840.mol2 47 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 00:13:35 Heat of formation + Delta-G solvation = 4.418999 kcal Electronic energy + Delta-G solvation = -32190.439131 eV Core-core repulsion = 27524.573786 eV Total energy + Delta-G solvation = -4665.865345 eV No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 356.144 amu Computer time = 1.40 seconds Orbital eigenvalues (eV) -42.39870 -41.11127 -40.29240 -38.52076 -38.10701 -37.06477 -35.55180 -34.88885 -33.24962 -32.97176 -32.88047 -32.57950 -31.29291 -27.78744 -27.12234 -26.70913 -25.13643 -24.38698 -22.79450 -22.66209 -22.11248 -19.97501 -19.73658 -19.13885 -18.53768 -17.88767 -17.50401 -17.40617 -16.85897 -16.79658 -16.59187 -16.44705 -16.18277 -16.10957 -15.73998 -15.65536 -15.29138 -15.06751 -15.00404 -14.86220 -14.82092 -14.54688 -13.87680 -13.70789 -13.64198 -13.58571 -13.46405 -13.31080 -13.18145 -13.04778 -12.89519 -12.58844 -12.44409 -12.21981 -11.84414 -11.50624 -11.42709 -11.37869 -11.28269 -10.96862 -10.82644 -10.72444 -10.40933 -10.31154 -10.29723 -9.50954 -6.68010 -2.80821 -1.02494 -0.90514 -0.36014 0.97279 1.71962 1.90602 2.46437 2.71060 2.74900 2.75810 2.83225 2.90124 3.05601 3.13658 3.19966 3.32295 3.33785 3.34569 3.56413 3.59042 3.68928 3.91784 4.04914 4.09410 4.14821 4.15425 4.26354 4.28603 4.40552 4.45176 4.53230 4.54426 4.60123 4.63530 4.66886 4.70356 4.72068 4.76316 4.87775 4.88497 4.90606 4.97330 5.05137 5.11767 5.15340 5.30447 6.27070 6.45025 8.02474 8.31793 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.760 6.760 2 C 0.475 3.525 3 O -0.723 6.723 4 C -0.224 4.224 5 C -0.083 4.083 6 C -0.525 4.525 7 C -0.057 4.057 8 C -0.120 4.120 9 C 0.028 3.972 10 N -0.490 5.490 11 H 0.448 0.552 12 H 0.452 0.548 13 C 0.041 3.959 14 C -0.104 4.104 15 C -0.012 4.012 16 C -0.123 4.123 17 C 0.325 3.675 18 O -0.755 6.755 19 O -0.750 6.750 20 C -0.127 4.127 21 C -0.016 4.016 22 C -0.145 4.145 23 C -0.556 4.556 24 S 2.383 3.617 25 O -0.971 6.971 26 O -0.998 6.998 27 H 0.076 0.924 28 H 0.105 0.895 29 H 0.054 0.946 30 H 0.105 0.895 31 H 0.119 0.881 32 H 0.127 0.873 33 H 0.128 0.872 34 H 0.186 0.814 35 H 0.190 0.810 36 H 0.192 0.808 37 H 0.235 0.765 38 H 0.166 0.834 39 H 0.333 0.667 40 H 0.334 0.666 41 H 0.161 0.839 42 H 0.225 0.775 43 H 0.182 0.818 44 H 0.123 0.877 45 H 0.180 0.820 46 H 0.168 0.832 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 25.011 -16.069 13.666 32.719 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 -0.679 6.679 2 C 0.315 3.685 3 O -0.641 6.641 4 C -0.245 4.245 5 C -0.121 4.121 6 C -0.615 4.615 7 C -0.095 4.095 8 C -0.159 4.159 9 C -0.076 4.076 10 N 0.014 4.986 11 H 0.284 0.716 12 H 0.289 0.711 13 C -0.079 4.079 14 C -0.104 4.104 15 C -0.029 4.029 16 C -0.140 4.140 17 C 0.320 3.680 18 O -0.587 6.587 19 O -0.582 6.582 20 C -0.144 4.144 21 C -0.033 4.033 22 C -0.183 4.183 23 C -0.692 4.692 24 S 2.571 3.429 25 O -0.968 6.968 26 O -0.995 6.995 27 H 0.094 0.906 28 H 0.123 0.877 29 H 0.073 0.927 30 H 0.123 0.877 31 H 0.137 0.863 32 H 0.145 0.855 33 H 0.146 0.854 34 H 0.203 0.797 35 H 0.207 0.793 36 H 0.209 0.791 37 H 0.251 0.749 38 H 0.184 0.816 39 H 0.167 0.833 40 H 0.168 0.832 41 H 0.179 0.821 42 H 0.241 0.759 43 H 0.199 0.801 44 H 0.141 0.859 45 H 0.198 0.802 46 H 0.186 0.814 Dipole moment (debyes) X Y Z Total from point charges 22.792 -16.971 12.786 31.161 hybrid contribution 2.320 2.268 0.139 3.247 sum 25.112 -14.703 12.925 31.841 Atomic orbital electron populations 1.90629 1.21931 1.91902 1.63486 1.19163 0.85725 0.88841 0.74803 1.90526 1.73898 1.36575 1.63131 1.23824 0.98460 0.99324 1.02877 1.22370 0.93799 1.01414 0.94552 1.31022 1.03881 1.22141 1.04414 1.22437 0.90790 1.02805 0.93443 1.21858 0.88943 1.05952 0.99136 1.23259 0.85196 0.96054 1.03096 1.44063 1.14986 1.21790 1.17773 0.71556 0.71082 1.23020 0.92195 1.06621 0.86078 1.20347 0.96147 0.94561 0.99380 1.22039 0.83714 1.00916 0.96193 1.22216 1.02583 0.91575 0.97647 1.29222 0.44033 0.91084 1.03662 1.93349 1.24261 1.56603 1.84473 1.93337 1.29518 1.52377 1.82995 1.22157 0.86354 1.04022 1.01885 1.21981 0.92704 0.94612 0.94045 1.22197 0.94548 0.90080 1.11471 1.29925 1.08789 1.13790 1.16724 1.09012 0.75690 0.77631 0.80597 1.93555 1.74531 1.79441 1.49286 1.93595 1.36009 1.81832 1.88066 0.90587 0.87676 0.92699 0.87684 0.86327 0.85482 0.85395 0.79666 0.79301 0.79088 0.74882 0.81630 0.83255 0.83173 0.82148 0.75855 0.80089 0.85859 0.80199 0.81423 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 16. 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 -0.76 -41.84 18.00 19.05 0.34 -41.50 16 2 C 0.47 19.95 7.38 71.24 0.53 20.47 16 3 O -0.72 -32.04 17.18 19.05 0.33 -31.71 16 4 C -0.22 -4.70 3.78 -10.95 -0.04 -4.74 16 5 C -0.08 -0.66 6.75 30.98 0.21 -0.45 16 6 C -0.52 6.18 0.91 -10.73 -0.01 6.17 16 7 C -0.06 0.14 6.05 30.98 0.19 0.32 16 8 C -0.12 4.04 4.47 30.41 0.14 4.18 16 9 C 0.03 -1.42 2.02 44.69 0.09 -1.33 16 10 N -0.49 30.99 1.56 -496.77 -0.78 30.21 16 11 H 0.45 -30.38 8.59 -89.69 -0.77 -31.15 16 12 H 0.45 -29.79 8.54 -89.69 -0.77 -30.55 16 13 C 0.04 -2.64 5.22 85.56 0.45 -2.19 16 14 C -0.10 5.42 5.36 -19.80 -0.11 5.31 16 15 C -0.01 0.53 9.68 22.24 0.22 0.75 16 16 C -0.12 3.39 9.75 22.49 0.22 3.61 16 17 C 0.33 -5.20 9.80 22.82 0.22 -4.98 16 18 O -0.76 -9.78 17.25 -127.47 -2.20 -11.98 16 19 O -0.75 -9.03 17.25 -127.47 -2.20 -11.22 16 20 C -0.13 3.29 9.75 22.48 0.22 3.50 16 21 C -0.02 0.71 9.68 22.24 0.22 0.92 16 22 C -0.15 6.93 4.99 30.47 0.15 7.08 16 23 C -0.56 17.90 6.37 72.01 0.46 18.36 16 24 S 2.38 -22.18 4.63 -56.49 -0.26 -22.44 16 25 O -0.97 2.72 18.04 -127.39 -2.30 0.42 16 26 O -1.00 -7.42 16.16 -127.39 -2.06 -9.47 16 27 H 0.08 2.01 6.79 -2.39 -0.02 2.00 16 28 H 0.10 0.95 7.57 -2.39 -0.02 0.93 16 29 H 0.05 0.56 8.09 -2.39 -0.02 0.54 16 30 H 0.10 -0.92 8.09 -2.39 -0.02 -0.94 16 31 H 0.12 -0.59 7.97 -2.39 -0.02 -0.61 16 32 H 0.13 -4.65 8.10 -2.39 -0.02 -4.67 16 33 H 0.13 -4.46 8.07 -2.39 -0.02 -4.48 16 34 H 0.19 -10.12 7.52 -2.38 -0.02 -10.13 16 35 H 0.19 -12.79 8.05 -2.39 -0.02 -12.81 16 36 H 0.19 -13.30 5.94 -2.39 -0.01 -13.31 16 37 H 0.23 -13.14 8.06 -2.91 -0.02 -13.16 16 38 H 0.17 -3.66 7.77 -2.91 -0.02 -3.68 16 39 H 0.33 3.75 8.90 -74.05 -0.66 3.09 16 40 H 0.33 3.51 8.90 -74.06 -0.66 2.85 16 41 H 0.16 -3.12 7.77 -2.91 -0.02 -3.14 16 42 H 0.22 -11.63 8.06 -2.91 -0.02 -11.66 16 43 H 0.18 -10.89 5.81 -2.39 -0.01 -10.90 16 44 H 0.12 -5.87 8.02 -2.39 -0.02 -5.89 16 45 H 0.18 -6.71 8.12 -2.39 -0.02 -6.73 16 46 H 0.17 -5.50 8.14 -2.38 -0.02 -5.52 16 Total: 0.00 -191.46 384.94 -9.18 -200.64 By element: Atomic # 1 Polarization: -156.73 SS G_CDS: -3.20 Total: -159.93 kcal Atomic # 6 Polarization: 53.84 SS G_CDS: 3.14 Total: 56.98 kcal Atomic # 7 Polarization: 30.99 SS G_CDS: -0.78 Total: 30.21 kcal Atomic # 8 Polarization: -97.38 SS G_CDS: -8.08 Total: -105.47 kcal Atomic # 16 Polarization: -22.18 SS G_CDS: -0.26 Total: -22.44 kcal Total: -191.46 -9.18 -200.64 kcal The number of atoms in the molecule is 46 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. REAL300018448840.mol2 47 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 205.064 kcal (2) G-P(sol) polarization free energy of solvation -191.464 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 13.600 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.181 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -200.645 kcal (6) G-S(sol) free energy of system = (1) + (5) 4.419 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.40 seconds