Wall clock time and date at job start Mon Jan 13 2020 18:30:48 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 1.21926 * 1 3 3 O 1.21921 * 119.99901 * 2 1 4 4 C 1.50700 * 119.99555 * 180.02562 * 2 1 3 5 5 C 1.52571 * 109.15759 * 140.00358 * 4 2 1 6 6 C 1.53355 * 109.81229 * 193.61678 * 5 4 2 7 7 S 1.82079 * 108.16104 * 299.35588 * 6 5 4 8 8 O 1.42104 * 113.82933 * 283.71298 * 7 6 5 9 9 N 1.49356 * 107.84787 * 164.48286 * 7 6 5 10 10 C 1.32410 * 119.99754 * 179.97438 * 9 7 6 11 11 O 1.21544 * 120.00647 * 359.97438 * 10 9 7 12 12 C 1.50705 * 119.99751 * 179.97438 * 10 9 7 13 13 O 1.42901 * 109.47191 * 176.37809 * 12 10 9 14 14 C 1.50695 * 109.47276 * 296.38400 * 12 10 9 15 15 C 1.38214 * 119.99815 * 275.76676 * 14 12 10 16 16 C 1.38258 * 119.99737 * 179.72401 * 15 14 12 17 17 C 1.38216 * 120.00015 * 359.97438 * 16 15 14 18 18 C 1.38253 * 120.00128 * 359.97438 * 17 16 15 19 19 C 1.38214 * 120.00179 * 0.08003 * 18 17 16 20 20 C 1.50699 * 120.00115 * 179.97438 * 19 18 17 21 21 F 1.39900 * 109.47077 * 357.41215 * 20 19 18 22 22 F 1.39901 * 109.47048 * 117.41318 * 20 19 18 23 23 F 1.39892 * 109.46820 * 237.41077 * 20 19 18 24 24 C 1.82080 * 105.62514 * 49.37360 * 7 6 5 25 25 C 1.52568 * 109.15608 * 261.57016 * 4 2 1 26 26 H 1.08995 * 109.11076 * 20.78608 * 4 2 1 27 27 H 1.09001 * 109.41165 * 73.51161 * 5 4 2 28 28 H 1.09002 * 109.35619 * 313.68579 * 5 4 2 29 29 H 1.08992 * 109.72441 * 179.68690 * 6 5 4 30 30 H 1.09002 * 109.76016 * 59.04285 * 6 5 4 31 31 H 1.09007 * 109.46586 * 56.38307 * 12 10 9 32 32 H 0.96699 * 113.99767 * 60.00449 * 13 12 10 33 33 H 1.08000 * 120.00057 * 359.70188 * 15 14 12 34 34 H 1.07999 * 119.99749 * 179.97438 * 16 15 14 35 35 H 1.08001 * 119.99627 * 179.97438 * 17 16 15 36 36 H 1.08001 * 120.00039 * 179.97438 * 18 17 16 37 37 H 1.08993 * 109.72748 * 70.29395 * 24 7 6 38 38 H 1.09003 * 109.72413 * 190.96647 * 24 7 6 39 39 H 1.08992 * 109.41859 * 286.48578 * 25 4 2 40 40 H 1.09004 * 109.41576 * 46.28242 * 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 1.2193 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9727 -1.3052 -0.0006 5 6 3.1792 -1.1864 -0.9269 6 6 3.7580 -2.5785 -1.2075 7 16 4.2808 -3.3059 0.3777 8 8 5.4998 -2.7746 0.8789 9 7 4.4818 -4.7705 0.1651 10 6 4.8676 -5.5388 1.1722 11 8 5.0586 -5.0522 2.2695 12 6 5.0698 -7.0168 0.9579 13 8 5.5634 -7.6094 2.1609 14 6 3.7563 -7.6548 0.5856 15 6 2.8699 -8.0387 1.5741 16 6 1.6623 -8.6188 1.2324 17 6 1.3414 -8.8143 -0.0977 18 6 2.2277 -8.4293 -1.0865 19 6 3.4353 -7.8504 -0.7449 20 6 4.4016 -7.4313 -1.8227 21 9 3.8843 -7.7812 -3.0746 22 9 4.5906 -6.0462 -1.7667 23 9 5.6270 -8.0773 -1.6273 24 6 2.8663 -3.0945 1.5045 25 6 2.4059 -1.6338 1.4249 26 1 1.3172 -2.0954 -0.3664 27 1 3.9401 -0.5664 -0.4529 28 1 2.8701 -0.7265 -1.8655 29 1 4.6164 -2.4925 -1.8737 30 1 2.9967 -3.2082 -1.6679 31 1 5.7899 -7.1721 0.1544 32 1 4.9724 -7.5094 2.9197 33 1 3.1206 -7.8858 2.6134 34 1 0.9698 -8.9192 2.0048 35 1 0.3983 -9.2679 -0.3646 36 1 1.9771 -8.5825 -2.1258 37 1 2.0528 -3.7536 1.2015 38 1 3.1703 -3.3293 2.5246 39 1 3.2276 -0.9787 1.7140 40 1 1.5663 -1.4811 2.1031 RHF calculation, no. of doubly occupied orbitals= 69 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). 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=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300005729671.mol2 40 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 18:30:48 Heat of formation + Delta-G solvation = -362.639636 kcal Electronic energy + Delta-G solvation = -37452.350149 eV Core-core repulsion = 31863.737310 eV Total energy + Delta-G solvation = -5588.612839 eV No. of doubly occupied orbitals = 69 Molecular weight (most abundant/longest-lived isotopes) = 378.085 amu Computer time = 1.23 seconds Orbital eigenvalues (eV) -51.05388 -48.64796 -48.32179 -41.62626 -40.33181 -40.11011 -37.78860 -37.47489 -37.24314 -34.95578 -34.69233 -33.26546 -33.16926 -32.37092 -29.17911 -28.58385 -26.77016 -24.89369 -23.95840 -23.16660 -22.76195 -21.92656 -20.15424 -19.67153 -19.56720 -19.36042 -19.27563 -18.60397 -18.25708 -17.64659 -17.48977 -16.87301 -16.68646 -16.48572 -16.12354 -15.94648 -15.85111 -15.64647 -15.58965 -15.24673 -15.21654 -14.93932 -14.90006 -14.83318 -14.65681 -14.56877 -14.41596 -14.12517 -14.08530 -13.87394 -13.66698 -13.61083 -13.42048 -13.06814 -12.98028 -12.72938 -12.55574 -12.24957 -11.97992 -11.95316 -11.63929 -11.11131 -11.01566 -10.70913 -10.41945 -10.31203 -10.18699 -9.89170 -9.58799 -1.70743 -0.07894 0.19689 0.89883 1.44892 1.72857 1.85726 2.48349 2.75944 2.80871 2.84607 3.12110 3.12663 3.22897 3.32183 3.38072 3.44433 3.52328 3.67367 3.68588 3.77856 3.92327 4.00784 4.05079 4.08211 4.18170 4.27647 4.40059 4.45505 4.47125 4.60968 4.61491 4.64611 4.72244 4.84531 5.01354 5.08987 5.19614 5.24538 5.28868 5.39670 5.79330 6.33216 6.69732 7.97452 8.26935 Molecular weight = 378.09amu Principal moments of inertia in cm(-1) A = 0.011654 B = 0.003849 C = 0.003747 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2402.091029 B = 7272.787781 C = 7470.168038 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.736 6.736 2 C 0.481 3.519 3 O -0.729 6.729 4 C -0.171 4.171 5 C -0.103 4.103 6 C -0.440 4.440 7 S 2.259 3.741 8 O -0.980 6.980 9 N -1.098 6.098 10 C 0.519 3.481 11 O -0.598 6.598 12 C 0.145 3.855 13 O -0.539 6.539 14 C -0.072 4.072 15 C -0.124 4.124 16 C -0.081 4.081 17 C -0.111 4.111 18 C -0.077 4.077 19 C -0.169 4.169 20 C 0.493 3.507 21 F -0.178 7.178 22 F -0.147 7.147 23 F -0.188 7.188 24 C -0.542 4.542 25 C -0.097 4.097 26 H 0.110 0.890 27 H 0.074 0.926 28 H 0.109 0.891 29 H 0.182 0.818 30 H 0.193 0.807 31 H 0.133 0.867 32 H 0.391 0.609 33 H 0.144 0.856 34 H 0.164 0.836 35 H 0.167 0.833 36 H 0.156 0.844 37 H 0.169 0.831 38 H 0.140 0.860 39 H 0.066 0.934 40 H 0.084 0.916 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.790 -25.696 -3.713 26.025 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 -0.655 6.655 2 C 0.320 3.680 3 O -0.646 6.646 4 C -0.191 4.191 5 C -0.142 4.142 6 C -0.579 4.579 7 S 2.461 3.539 8 O -0.966 6.966 9 N -1.004 6.004 10 C 0.304 3.696 11 O -0.480 6.480 12 C 0.079 3.921 13 O -0.346 6.346 14 C -0.073 4.073 15 C -0.142 4.142 16 C -0.098 4.098 17 C -0.129 4.129 18 C -0.095 4.095 19 C -0.171 4.171 20 C 0.438 3.562 21 F -0.160 7.160 22 F -0.128 7.128 23 F -0.169 7.169 24 C -0.678 4.678 25 C -0.136 4.136 26 H 0.129 0.871 27 H 0.092 0.908 28 H 0.127 0.873 29 H 0.200 0.800 30 H 0.210 0.790 31 H 0.150 0.850 32 H 0.242 0.758 33 H 0.162 0.838 34 H 0.181 0.819 35 H 0.185 0.815 36 H 0.173 0.827 37 H 0.187 0.813 38 H 0.158 0.842 39 H 0.085 0.915 40 H 0.103 0.897 Dipole moment (debyes) X Y Z Total from point charges 2.994 -25.231 -3.705 25.676 hybrid contribution -0.286 0.821 0.786 1.172 sum 2.708 -24.410 -2.918 24.732 Atomic orbital electron populations 1.90619 1.20154 1.91413 1.63296 1.18883 0.85862 0.88089 0.75131 1.90618 1.74259 1.37005 1.62748 1.22261 0.99066 1.02047 0.95757 1.21390 0.96797 0.93370 1.02668 1.29113 1.14540 1.05126 1.09152 1.14315 0.79641 0.77670 0.82225 1.93476 1.40302 1.83348 1.79471 1.70784 1.63225 1.21024 1.45346 1.20754 0.73353 0.92569 0.82891 1.90872 1.52511 1.75829 1.28808 1.20618 0.95110 0.86501 0.89833 1.86622 1.50460 1.77665 1.19833 1.19748 0.95719 0.98458 0.93366 1.21194 0.94257 0.99341 0.99406 1.21720 0.95457 0.94806 0.97853 1.21631 1.00388 0.98801 0.92059 1.21313 0.91045 0.94776 1.02322 1.19798 0.97696 1.07674 0.91915 1.18595 0.79690 0.76516 0.81350 1.93149 1.86527 1.92083 1.44223 1.93419 1.95212 1.28184 1.95956 1.93126 1.47081 1.81987 1.94755 1.29998 1.17372 1.04491 1.15901 1.21177 1.02778 0.92232 0.97407 0.87138 0.90761 0.87293 0.80003 0.78994 0.84990 0.75791 0.83830 0.81870 0.81539 0.82674 0.81306 0.84174 0.91527 0.89738 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 -0.74 -49.45 18.00 19.04 0.34 -49.10 16 2 C 0.48 28.63 6.85 71.24 0.49 29.12 16 3 O -0.73 -48.40 17.44 19.05 0.33 -48.07 16 4 C -0.17 -6.89 2.27 -11.83 -0.03 -6.92 16 5 C -0.10 -3.36 4.68 30.57 0.14 -3.22 16 6 C -0.44 -9.62 6.53 72.10 0.47 -9.15 16 7 S 2.26 67.22 3.79 -56.49 -0.21 67.00 16 8 O -0.98 -40.05 17.26 -132.87 -2.29 -42.34 16 9 N -1.10 -31.85 6.95 -176.99 -1.23 -33.08 16 10 C 0.52 16.69 6.74 88.02 0.59 17.28 16 11 O -0.60 -22.72 14.75 23.30 0.34 -22.38 16 12 C 0.14 3.88 3.04 29.10 0.09 3.97 16 13 O -0.54 -14.02 12.79 -129.99 -1.66 -15.69 16 14 C -0.07 -1.52 4.89 -19.87 -0.10 -1.62 16 15 C -0.12 -1.96 9.33 22.27 0.21 -1.76 16 16 C -0.08 -0.87 10.05 22.27 0.22 -0.65 16 17 C -0.11 -1.13 10.05 22.27 0.22 -0.90 16 18 C -0.08 -1.08 9.43 22.27 0.21 -0.87 16 19 C -0.17 -3.33 5.37 -19.86 -0.11 -3.43 16 20 C 0.49 10.77 2.80 71.24 0.20 10.96 16 21 F -0.18 -3.50 15.98 44.97 0.72 -2.78 16 22 F -0.15 -3.53 13.37 44.97 0.60 -2.93 16 23 F -0.19 -4.47 15.18 44.97 0.68 -3.79 16 24 C -0.54 -15.25 6.07 72.10 0.44 -14.81 16 25 C -0.10 -3.54 5.09 30.57 0.16 -3.38 16 26 H 0.11 3.78 8.01 -2.39 -0.02 3.76 16 27 H 0.07 2.63 8.00 -2.39 -0.02 2.61 16 28 H 0.11 3.51 8.05 -2.39 -0.02 3.49 16 29 H 0.18 2.92 8.14 -2.39 -0.02 2.90 16 30 H 0.19 2.73 8.14 -2.39 -0.02 2.71 16 31 H 0.13 3.70 5.20 -2.38 -0.01 3.68 16 32 H 0.39 7.72 7.17 -74.06 -0.53 7.19 16 33 H 0.14 1.82 6.63 -2.91 -0.02 1.80 16 34 H 0.16 0.79 8.06 -2.91 -0.02 0.77 16 35 H 0.17 0.64 8.06 -2.91 -0.02 0.62 16 36 H 0.16 1.63 7.16 -2.91 -0.02 1.61 16 37 H 0.17 3.57 8.14 -2.39 -0.02 3.55 16 38 H 0.14 4.01 7.66 -2.39 -0.02 3.99 16 39 H 0.07 2.56 7.99 -2.39 -0.02 2.54 16 40 H 0.08 3.21 8.05 -2.39 -0.02 3.19 16 Total: -1.00 -94.15 343.16 0.03 -94.12 By element: Atomic # 1 Polarization: 45.21 SS G_CDS: -0.80 Total: 44.41 kcal Atomic # 6 Polarization: 11.41 SS G_CDS: 3.21 Total: 14.62 kcal Atomic # 7 Polarization: -31.85 SS G_CDS: -1.23 Total: -33.08 kcal Atomic # 8 Polarization: -174.64 SS G_CDS: -2.94 Total: -177.58 kcal Atomic # 9 Polarization: -11.49 SS G_CDS: 2.00 Total: -9.49 kcal Atomic # 16 Polarization: 67.22 SS G_CDS: -0.21 Total: 67.00 kcal Total: -94.15 0.03 -94.12 kcal The number of atoms in the molecule is 40 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. REAL300005729671.mol2 40 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 -268.517 kcal (2) G-P(sol) polarization free energy of solvation -94.152 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -362.669 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.030 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -94.123 kcal (6) G-S(sol) free energy of system = (1) + (5) -362.640 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.23 seconds