Wall clock time and date at job start Tue Jan 14 2020 17:47:53 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 C 2 2 C 1.53006 * 1 3 3 H 1.09001 * 109.46998 * 2 1 4 4 C 1.50698 * 109.47184 * 119.99962 * 2 1 3 5 5 O 1.21927 * 119.99360 * 110.00260 * 4 2 1 6 6 O 1.21916 * 120.00497 * 290.00598 * 4 2 1 7 7 N 1.46500 * 109.47249 * 240.00642 * 2 1 3 8 8 C 1.46502 * 119.99711 * 299.99999 * 7 2 1 9 9 S 1.65594 * 120.00414 * 119.99671 * 7 2 1 10 10 O 1.42095 * 106.40343 * 203.53804 * 9 7 2 11 11 O 1.42099 * 106.40342 * 336.46210 * 9 7 2 12 12 C 1.76207 * 107.21640 * 89.99855 * 9 7 2 13 13 C 1.38238 * 119.99844 * 270.27353 * 12 9 7 14 14 C 1.38233 * 119.99756 * 179.97438 * 13 12 9 15 15 C 1.38233 * 120.00172 * 359.97438 * 14 13 12 16 Xx 1.80994 * 120.00109 * 179.97438 * 15 14 13 17 16 F 9.03907 * 174.06924 * 182.44565 * 2 1 3 18 17 F 1.60995 * 90.00458 * 134.99595 * 16 15 14 19 18 F 1.61007 * 89.99828 * 314.99576 * 16 15 14 20 19 F 1.60998 * 90.00060 * 224.99868 * 16 15 14 21 20 F 1.60997 * 90.00226 * 44.99454 * 16 15 14 22 21 C 1.38236 * 119.99752 * 359.94856 * 15 14 13 23 22 C 1.38229 * 120.00064 * 90.00498 * 12 9 7 24 23 H 1.09001 * 109.47002 * 179.97438 * 1 2 3 25 24 H 1.08993 * 109.46955 * 299.99880 * 1 2 3 26 25 H 1.09000 * 109.47050 * 59.99708 * 1 2 3 27 26 H 1.08993 * 109.47565 * 90.00263 * 8 7 2 28 27 H 1.09007 * 109.46761 * 210.00296 * 8 7 2 29 28 H 1.09006 * 109.47241 * 329.99804 * 8 7 2 30 29 H 1.08000 * 120.00077 * 359.97438 * 13 12 9 31 30 H 1.08001 * 119.99486 * 179.97438 * 14 13 12 32 31 H 1.08000 * 119.99648 * 180.02562 * 22 15 14 33 32 H 1.08004 * 119.99963 * 0.19794 * 23 12 9 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5301 0.0000 0.0000 3 1 1.8934 1.0277 0.0000 4 6 2.0324 -0.7104 1.2304 5 8 2.5761 -1.7969 1.1277 6 8 1.8951 -0.1988 2.3285 7 7 2.0184 -0.6905 -1.1962 8 6 1.6645 -2.0930 -1.4282 9 16 2.9704 0.1144 -2.2863 10 8 2.8228 -0.5643 -3.5259 11 8 2.6904 1.4974 -2.1192 12 6 4.6445 -0.1180 -1.7880 13 6 5.2360 0.7753 -0.9144 14 6 6.5492 0.5927 -0.5232 15 6 7.2707 -0.4834 -1.0051 16 9 10.5208 -0.9331 -0.0399 17 9 8.7023 -2.2881 -0.2555 18 9 9.2784 0.8440 -0.7311 19 9 9.4018 -1.0294 -2.0192 20 9 8.5789 -0.4147 1.0326 21 6 6.6787 -1.3775 -1.8774 22 6 5.3647 -1.1966 -2.2664 23 1 -0.3633 -1.0277 -0.0005 24 1 -0.3633 0.5138 0.8899 25 1 -0.3633 0.5139 -0.8900 26 1 0.7377 -2.1443 -1.9995 27 1 2.4630 -2.5817 -1.9865 28 1 1.5296 -2.5968 -0.4710 29 1 4.6721 1.6158 -0.5376 30 1 7.0113 1.2908 0.1591 31 1 7.2423 -2.2185 -2.2536 32 1 4.9022 -1.8951 -2.9481 RHF calculation, no. of doubly occupied orbitals= 61 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 REAL300016409924.mol2 33 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 17:47:53 Heat of formation + Delta-G solvation = 194.456429 kcal Electronic energy + Delta-G solvation = -30571.791987 eV Core-core repulsion = 25055.553067 eV Total energy + Delta-G solvation = -5516.238919 eV No. of doubly occupied orbitals = 61 Molecular weight (most abundant/longest-lived isotopes) = 336.051 amu Computer time = 7.97 seconds Orbital eigenvalues (eV) -43.40853 -41.74400 -40.79270 -40.21425 -40.19660 -40.15100 -40.08593 -39.58770 -39.32012 -38.31800 -37.82671 -33.22790 -32.70181 -32.43898 -28.75693 -26.29611 -24.28278 -24.20638 -22.78996 -21.35788 -20.15740 -19.59113 -19.35216 -18.50320 -18.48579 -17.56609 -16.89733 -16.46469 -16.23112 -16.12276 -15.53763 -15.05680 -15.03632 -14.60323 -14.51302 -13.91997 -13.88800 -13.73133 -13.70432 -13.44083 -13.20624 -13.13882 -12.87143 -12.80479 -12.23216 -12.17992 -11.87393 -11.47973 -11.11552 -11.07240 -10.77766 -10.69537 -10.58059 -10.39743 -10.15242 -10.07264 -9.89476 -9.73632 -9.35754 -8.74436 -8.63383 -5.31517 -2.89800 -2.12318 -1.13784 -0.78167 -0.28397 0.13458 0.38402 0.85255 1.47080 1.78886 2.05341 2.27009 2.56441 2.79970 3.15419 3.20354 3.40297 3.47042 3.75305 3.93411 4.07726 4.17281 4.21736 4.38124 4.41631 4.46707 4.48514 4.50850 4.65304 4.98730 5.04850 5.19877 5.38134 Molecular weight = 336.05amu Principal moments of inertia in cm(-1) A = 0.016849 B = 0.004510 C = 0.004098 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1661.401001 B = 6207.053667 C = 6830.242906 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.153 4.153 2 C 0.166 3.834 3 H 0.248 0.752 4 C 0.531 3.469 5 O -0.299 6.299 6 O -0.349 6.349 7 N -0.722 5.722 8 C -0.010 4.010 9 S 2.695 3.305 10 O -0.865 6.865 11 O -0.875 6.875 12 C -0.726 4.726 13 C 0.038 3.962 14 C -0.185 4.185 15 C 0.474 3.526 16 F -0.273 7.273 17 F -0.597 7.597 18 F -0.584 7.584 19 F -0.594 7.594 20 F -0.586 7.586 21 C -0.185 4.185 22 C 0.049 3.951 23 H 0.142 0.858 24 H 0.144 0.856 25 H 0.203 0.797 26 H 0.256 0.744 27 H 0.150 0.850 28 H 0.179 0.821 29 H 0.234 0.766 30 H 0.129 0.871 31 H 0.130 0.870 32 H 0.235 0.765 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -67.943 1.976 -6.870 68.318 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 C -0.210 4.210 2 C 0.033 3.967 3 H 0.264 0.736 4 C 0.339 3.661 5 O -0.187 6.187 6 O -0.238 6.238 7 N -0.560 5.560 8 C -0.149 4.149 9 S 2.781 3.219 10 O -0.855 6.855 11 O -0.865 6.865 12 C -0.807 4.807 13 C 0.019 3.981 14 C -0.204 4.204 15 C 0.463 3.537 16 F -0.273 7.273 17 F -0.594 7.594 18 F -0.582 7.582 19 F -0.590 7.590 20 F -0.584 7.584 21 C -0.204 4.204 22 C 0.030 3.970 23 H 0.161 0.839 24 H 0.163 0.837 25 H 0.219 0.781 26 H 0.271 0.729 27 H 0.168 0.832 28 H 0.195 0.805 29 H 0.250 0.750 30 H 0.147 0.853 31 H 0.148 0.852 32 H 0.251 0.749 Dipole moment (debyes) X Y Z Total from point charges -67.842 2.058 -6.924 68.226 hybrid contribution 4.420 -0.630 1.376 4.672 sum -63.422 1.428 -5.548 63.681 Atomic orbital electron populations 1.23900 0.74269 1.10800 1.11983 1.28068 1.01631 0.98240 0.68782 0.73609 1.21781 0.75882 0.83890 0.84523 1.91415 1.51966 1.24192 1.51116 1.91496 1.64364 1.65085 1.02825 1.61775 1.43466 1.27247 1.23532 1.25105 1.10373 0.71659 1.07779 1.03686 0.70856 0.74226 0.73163 1.93809 1.83842 1.74640 1.33174 1.93786 1.82391 1.26440 1.83855 1.31195 1.27051 1.06470 1.16013 1.21415 0.87970 0.97800 0.90865 1.21838 0.95695 0.97932 1.04918 1.25829 0.47590 0.92936 0.87297 1.99917 1.31974 1.97009 1.98400 1.99897 1.82512 1.85378 1.91636 1.99892 1.92420 1.67464 1.98434 1.99885 1.87417 1.97593 1.74069 1.99874 1.79728 1.96525 1.82256 1.21964 0.97416 1.01946 0.99100 1.21429 0.86516 0.95633 0.93378 0.83933 0.83744 0.78142 0.72926 0.83228 0.80532 0.74996 0.85348 0.85166 0.74889 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 195. 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 C -0.15 5.16 9.18 71.98 0.66 5.82 16 2 C 0.17 -3.83 3.12 44.25 0.14 -3.69 16 3 H 0.25 -6.80 6.91 -2.39 -0.02 -6.82 16 4 C 0.53 -5.03 7.19 71.24 0.51 -4.52 16 5 O -0.30 0.72 14.99 19.03 0.29 1.00 16 6 O -0.35 0.43 18.00 19.07 0.34 0.77 16 7 N -0.72 14.90 2.92 -520.42 -1.52 13.38 16 8 C -0.01 0.26 8.90 127.77 1.14 1.40 16 9 S 2.70 -19.54 5.64 -56.49 -0.32 -19.85 16 10 O -0.86 4.09 16.35 -128.00 -2.09 2.00 16 11 O -0.87 5.43 15.85 -128.00 -2.03 3.40 16 12 C -0.73 -10.43 5.97 22.27 0.13 -10.30 16 13 C 0.04 0.92 9.52 22.27 0.21 1.13 16 14 C -0.18 -10.05 8.62 22.27 0.19 -9.86 16 15 C 0.47 34.61 4.82 22.27 0.11 34.71 16 16 F -0.27 -32.55 16.66 44.97 0.75 -31.80 16 17 F -0.60 -64.78 15.31 44.97 0.69 -64.09 16 18 F -0.58 -64.12 15.31 44.97 0.69 -63.43 16 19 F -0.59 -65.40 15.31 44.97 0.69 -64.71 16 20 F -0.59 -63.53 15.31 44.97 0.69 -62.84 16 21 C -0.19 -10.09 8.62 22.27 0.19 -9.90 16 22 C 0.05 1.19 9.52 22.27 0.21 1.41 16 23 H 0.14 -5.47 7.67 -2.39 -0.02 -5.49 16 24 H 0.14 -4.75 8.14 -2.39 -0.02 -4.77 16 25 H 0.20 -8.06 8.14 -2.39 -0.02 -8.08 16 26 H 0.26 -10.06 8.14 -2.39 -0.02 -10.08 16 27 H 0.15 -3.73 7.79 -2.38 -0.02 -3.75 16 28 H 0.18 -5.01 5.94 -2.38 -0.01 -5.02 16 29 H 0.23 1.78 7.62 -2.91 -0.02 1.75 16 30 H 0.13 8.11 7.40 -2.91 -0.02 8.09 16 31 H 0.13 8.25 7.40 -2.91 -0.02 8.23 16 32 H 0.23 1.94 7.62 -2.91 -0.02 1.92 16 Total: -1.00 -305.45 309.90 1.46 -304.00 By element: Atomic # 1 Polarization: -23.81 SS G_CDS: -0.21 Total: -24.02 kcal Atomic # 6 Polarization: 2.70 SS G_CDS: 3.50 Total: 6.20 kcal Atomic # 7 Polarization: 14.90 SS G_CDS: -1.52 Total: 13.38 kcal Atomic # 8 Polarization: 10.68 SS G_CDS: -3.49 Total: 7.18 kcal Atomic # 9 Polarization: -290.39 SS G_CDS: 3.50 Total: -286.89 kcal Atomic # 16 Polarization: -19.54 SS G_CDS: -0.32 Total: -19.85 kcal Total: -305.45 1.46 -304.00 kcal The number of atoms in the molecule is 32 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. REAL300016409924.mol2 33 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 498.456 kcal (2) G-P(sol) polarization free energy of solvation -305.455 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 193.001 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 1.455 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -303.999 kcal (6) G-S(sol) free energy of system = (1) + (5) 194.456 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 7.97 seconds