Wall clock time and date at job start Tue Jan 14 2020 12:29:43 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 1.21903 * 1 3 3 N 1.34343 * 126.57219 * 2 1 4 4 C 1.31699 * 105.81939 * 179.97438 * 3 2 1 5 5 C 1.50701 * 126.17878 * 180.02562 * 4 3 2 6 6 N 1.46495 * 109.47010 * 0.02562 * 5 4 3 7 7 S 1.65607 * 119.99686 * 165.00016 * 6 5 4 8 8 O 1.42099 * 106.40073 * 178.53688 * 7 6 5 9 9 O 1.42097 * 106.40268 * 311.46024 * 7 6 5 10 10 C 1.76201 * 107.21886 * 64.99897 * 7 6 5 11 11 C 1.38228 * 120.00144 * 270.27757 * 10 7 6 12 12 C 1.38242 * 120.00217 * 180.02562 * 11 10 7 13 13 C 1.38227 * 119.99849 * 359.97200 * 12 11 10 14 Xx 1.80995 * 120.00254 * 179.97438 * 13 12 11 15 14 F 9.77354 * 145.29575 * 106.74962 * 4 1 2 16 15 F 1.60999 * 90.00191 * 135.00039 * 14 13 12 17 16 F 1.60999 * 89.99815 * 315.00395 * 14 13 12 18 17 F 1.60994 * 90.00317 * 225.00036 * 14 13 12 19 18 F 1.61004 * 89.99689 * 45.00045 * 14 13 12 20 19 C 1.38237 * 119.99944 * 359.95828 * 13 12 11 21 20 C 1.38235 * 120.00258 * 359.85603 * 20 13 12 22 21 N 1.33666 * 107.63546 * 359.97438 * 4 3 2 23 22 O 1.21337 * 110.12939 * 359.73144 * 22 4 3 24 23 H 1.09000 * 109.46993 * 120.00469 * 5 4 3 25 24 H 1.08999 * 109.46768 * 240.00031 * 5 4 3 26 25 H 0.96993 * 120.00575 * 345.00121 * 6 5 4 27 26 H 1.08003 * 119.99880 * 359.96956 * 11 10 7 28 27 H 1.07997 * 120.00009 * 179.97438 * 12 11 10 29 28 H 1.08009 * 120.00039 * 180.02562 * 20 13 12 30 29 H 1.08003 * 119.99854 * 179.97438 * 21 20 13 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 1.2190 0.0000 0.0000 3 7 2.0195 1.0789 0.0000 4 6 3.2510 0.6123 0.0006 5 6 4.5139 1.4345 0.0013 6 7 4.1695 2.8584 0.0020 7 16 5.3213 3.9887 0.3741 8 8 4.6920 5.2572 0.2546 9 8 5.9505 3.5426 1.5675 10 6 6.5469 3.9202 -0.8900 11 6 7.6273 3.0680 -0.7597 12 6 8.5892 3.0147 -1.7512 13 6 8.4701 3.8132 -2.8732 14 9 10.8503 3.6802 -5.3250 15 9 8.5737 3.7047 -5.2910 16 9 10.8857 3.7830 -3.0513 17 9 9.7445 5.3522 -4.2427 18 9 9.7149 2.1355 -4.0996 19 6 7.3888 4.6644 -3.0042 20 6 6.4250 4.7150 -2.0145 21 7 3.1784 -0.7224 0.0015 22 8 2.0181 -1.0774 0.0068 23 1 5.0984 1.2020 0.8916 24 1 5.0992 1.2023 -0.8884 25 1 3.2670 3.1393 -0.2155 26 1 7.7206 2.4444 0.1172 27 1 9.4335 2.3491 -1.6492 28 1 7.2956 5.2881 -3.8811 29 1 5.5805 5.3803 -2.1167 RHF calculation, no. of doubly occupied orbitals= 62 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 REAL300025569601.mol2 30 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 12:29:43 Heat of formation + Delta-G solvation = 284.574303 kcal Electronic energy + Delta-G solvation = -30279.905695 eV Core-core repulsion = 24535.808096 eV Total energy + Delta-G solvation = -5744.097599 eV No. of doubly occupied orbitals = 62 Molecular weight (most abundant/longest-lived isotopes) = 348.026 amu Computer time = 7.65 seconds Orbital eigenvalues (eV) -49.58800 -41.86755 -41.22273 -40.63115 -40.21119 -40.13075 -40.09812 -40.03191 -39.95200 -38.50371 -37.10329 -36.53205 -34.48319 -32.50265 -32.14504 -29.69182 -27.23503 -25.13464 -24.02212 -23.88558 -21.88041 -21.11499 -20.92695 -19.71889 -19.22473 -18.89045 -18.02789 -17.38009 -16.81483 -16.75354 -16.52716 -16.18197 -15.84499 -15.52905 -15.41278 -14.84099 -14.54355 -14.48839 -14.25194 -14.00071 -13.40057 -13.31072 -13.25753 -12.64109 -12.58716 -11.88965 -11.72164 -11.34564 -11.15561 -11.04453 -10.86649 -10.69424 -10.53715 -10.40175 -10.11710 -9.97824 -9.95842 -9.62383 -9.35262 -9.33279 -9.25926 -8.26348 -5.41026 -2.77134 -1.52853 -1.15976 -1.03952 -0.90087 -0.50180 -0.33063 -0.25331 -0.11006 0.59863 1.61421 1.79522 2.14269 2.27916 2.55288 3.04862 3.36065 3.52742 3.63816 3.74144 3.78416 3.88228 3.97888 4.10327 4.36456 4.37439 4.47574 4.65569 4.69707 5.39357 5.50759 5.70663 Molecular weight = 348.03amu Principal moments of inertia in cm(-1) A = 0.015207 B = 0.003154 C = 0.002874 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1840.857733 B = 8875.173178 C = 9739.954621 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.148 6.148 2 C 0.501 3.499 3 N -0.306 5.306 4 C 0.255 3.745 5 C 0.149 3.851 6 N -1.098 6.098 7 S 2.768 3.232 8 O -0.952 6.952 9 O -0.937 6.937 10 C -0.711 4.711 11 C 0.044 3.956 12 C -0.181 4.181 13 C 0.484 3.516 14 F -0.346 7.346 15 F -0.578 7.578 16 F -0.588 7.588 17 F -0.603 7.603 18 F -0.562 7.562 19 C -0.189 4.189 20 C 0.041 3.959 21 N -0.031 5.031 22 O 0.431 5.569 23 H 0.212 0.788 24 H 0.187 0.813 25 H 0.447 0.553 26 H 0.238 0.762 27 H 0.135 0.865 28 H 0.123 0.877 29 H 0.213 0.787 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -58.224 -26.647 39.391 75.178 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 0.004 5.996 2 C 0.240 3.760 3 N -0.062 5.062 4 C -0.016 4.016 5 C 0.023 3.977 6 N -0.865 5.865 7 S 2.849 3.151 8 O -0.942 6.942 9 O -0.926 6.926 10 C -0.790 4.790 11 C 0.026 3.974 12 C -0.200 4.200 13 C 0.474 3.526 14 F -0.346 7.346 15 F -0.575 7.575 16 F -0.585 7.585 17 F -0.600 7.600 18 F -0.559 7.559 19 C -0.208 4.208 20 C 0.023 3.977 21 N 0.375 4.625 22 O 0.162 5.838 23 H 0.228 0.772 24 H 0.203 0.797 25 H 0.288 0.712 26 H 0.255 0.745 27 H 0.153 0.847 28 H 0.141 0.859 29 H 0.230 0.770 Dipole moment (debyes) X Y Z Total from point charges -57.765 -25.659 40.080 74.844 hybrid contribution 1.745 0.095 -3.219 3.663 sum -56.020 -25.565 36.861 71.767 Atomic orbital electron populations 1.91517 1.08010 1.83535 1.16498 1.23970 0.91055 0.78273 0.82675 1.74023 1.02494 1.23897 1.05821 1.28356 0.97627 0.87174 0.88416 1.21474 0.86843 0.77260 1.12166 1.55425 1.27466 1.15425 1.88145 1.00453 0.71123 0.72229 0.71304 1.93643 1.74976 1.39340 1.86230 1.93632 1.76295 1.81928 1.40740 1.31799 1.19416 1.09555 1.18216 1.21476 0.86525 0.94986 0.94437 1.21961 1.04298 1.02326 0.91429 1.25620 0.67244 0.93280 0.66428 2.00000 1.79391 1.66338 1.88872 1.99876 1.73203 1.94203 1.90254 1.99880 1.88396 1.93369 1.76888 1.99882 1.98402 1.72446 1.89309 1.99873 1.87020 1.70178 1.98846 1.21886 0.93405 1.01256 1.04236 1.21233 0.94919 0.94732 0.86832 1.77970 0.99768 1.16671 0.68072 1.86797 1.11674 1.38793 1.46491 0.77193 0.79687 0.71229 0.74544 0.84690 0.85877 0.76986 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 181. 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 -0.15 3.69 18.07 18.11 0.33 4.02 15 2 C 0.50 -15.58 9.62 130.01 1.25 -14.33 15 3 N -0.31 8.18 10.58 -431.19 -4.56 3.62 15 4 C 0.25 -7.14 8.01 138.21 1.11 -6.03 15 5 C 0.15 -3.13 6.84 85.63 0.59 -2.54 15 6 N -1.10 12.70 5.97 -190.80 -1.14 11.56 15 7 S 2.77 12.44 5.74 -56.49 -0.32 12.11 15 8 O -0.95 -11.42 17.28 -128.00 -2.21 -13.63 15 9 O -0.94 -5.74 16.76 -128.00 -2.15 -7.89 15 10 C -0.71 -14.73 5.95 22.27 0.13 -14.60 15 11 C 0.04 1.17 9.52 22.27 0.21 1.38 15 12 C -0.18 -10.01 8.62 22.27 0.19 -9.82 15 13 C 0.48 36.38 4.82 22.27 0.11 36.49 15 14 F -0.35 -42.57 16.66 44.97 0.75 -41.82 15 15 F -0.58 -63.69 15.31 44.97 0.69 -63.00 15 16 F -0.59 -65.93 15.31 44.97 0.69 -65.25 15 17 F -0.60 -68.76 15.32 44.97 0.69 -68.07 15 18 F -0.56 -60.62 15.31 44.97 0.69 -59.93 15 19 C -0.19 -11.16 8.62 22.27 0.19 -10.96 15 20 C 0.04 1.32 9.52 22.27 0.21 1.53 15 21 N -0.03 1.00 12.33 -53.63 -0.66 0.34 15 22 O 0.43 -15.89 11.35 93.28 1.06 -14.84 15 23 H 0.21 -5.71 7.75 -2.39 -0.02 -5.72 15 24 H 0.19 -4.11 8.14 -2.39 -0.02 -4.13 15 25 H 0.45 -7.05 7.92 -96.75 -0.77 -7.81 15 26 H 0.24 2.29 7.62 -2.91 -0.02 2.27 15 27 H 0.14 8.44 7.40 -2.91 -0.02 8.42 15 28 H 0.12 8.42 7.40 -2.91 -0.02 8.40 15 29 H 0.21 4.24 7.62 -2.91 -0.02 4.22 15 Total: -1.00 -312.97 301.35 -3.05 -316.02 By element: Atomic # 1 Polarization: 6.54 SS G_CDS: -0.89 Total: 5.64 kcal Atomic # 6 Polarization: -22.88 SS G_CDS: 3.99 Total: -18.89 kcal Atomic # 7 Polarization: 21.87 SS G_CDS: -6.36 Total: 15.51 kcal Atomic # 8 Polarization: -29.37 SS G_CDS: -2.97 Total: -32.34 kcal Atomic # 9 Polarization: -301.57 SS G_CDS: 3.50 Total: -298.07 kcal Atomic # 16 Polarization: 12.44 SS G_CDS: -0.32 Total: 12.11 kcal Total: -312.97 -3.05 -316.02 kcal The number of atoms in the molecule is 29 The average number of expansion shells was 15.00 The maximum number of expansion shells was 15 The minimum number of expansion shells was 15 **** 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. REAL300025569601.mol2 30 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 600.599 kcal (2) G-P(sol) polarization free energy of solvation -312.972 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 287.628 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.053 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -316.025 kcal (6) G-S(sol) free energy of system = (1) + (5) 284.574 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 7.65 seconds