Wall clock time and date at job start Thu Jan 16 2020 20:18:55 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 1.52997 * 1 3 3 C 1.53002 * 109.47378 * 2 1 4 4 C 1.53001 * 109.47248 * 120.00026 * 2 1 3 5 5 H 1.08996 * 109.46959 * 303.97425 * 4 2 1 6 6 C 1.52992 * 109.47242 * 63.97484 * 4 2 1 7 7 C 1.50700 * 109.47304 * 185.00207 * 6 4 2 8 8 O 1.21917 * 120.00087 * 359.97438 * 7 6 4 9 9 O 1.21927 * 120.00210 * 180.02562 * 7 6 4 10 10 N 1.46508 * 109.46981 * 183.97308 * 4 2 1 11 11 S 1.65600 * 119.99842 * 99.57899 * 10 4 2 12 12 O 1.42094 * 106.40092 * 179.45068 * 11 10 4 13 13 O 1.42104 * 106.39849 * 312.36839 * 11 10 4 14 14 C 1.76202 * 107.21982 * 65.90776 * 11 10 4 15 15 C 1.38236 * 119.99964 * 270.27255 * 14 11 10 16 16 C 1.38230 * 119.99970 * 179.97438 * 15 14 11 17 17 C 1.38241 * 120.00101 * 359.97438 * 16 15 14 18 Xx 1.80993 * 120.00286 * 179.97438 * 17 16 15 19 18 F 9.95528 * 96.06939 * 98.28223 * 2 1 3 20 19 F 1.61000 * 90.00301 * 134.99593 * 18 17 16 21 20 F 1.61002 * 89.99841 * 314.99913 * 18 17 16 22 21 F 1.60994 * 90.00238 * 224.99983 * 18 17 16 23 22 F 1.61000 * 89.99989 * 44.99589 * 18 17 16 24 23 C 1.38237 * 119.99891 * 359.95077 * 17 16 15 25 24 C 1.38231 * 119.99791 * 89.99770 * 14 11 10 26 25 H 1.09000 * 109.47043 * 60.00062 * 1 2 3 27 26 H 1.08999 * 109.47211 * 180.02562 * 1 2 3 28 27 H 1.09006 * 109.46542 * 299.99877 * 1 2 3 29 28 H 1.08998 * 109.47357 * 240.00024 * 2 1 3 30 29 H 1.09000 * 109.46946 * 61.15661 * 3 2 1 31 30 H 1.08997 * 109.47626 * 181.16084 * 3 2 1 32 31 H 1.09005 * 109.46687 * 301.16010 * 3 2 1 33 32 H 1.09000 * 109.47144 * 304.99941 * 6 4 2 34 33 H 1.09000 * 109.47704 * 64.99780 * 6 4 2 35 34 H 0.96997 * 119.99773 * 279.57496 * 10 4 2 36 35 H 1.07997 * 119.99852 * 359.97438 * 15 14 11 37 36 H 1.08000 * 120.00186 * 179.97438 * 16 15 14 38 37 H 1.07998 * 119.99958 * 180.02562 * 24 17 16 39 38 H 1.07998 * 119.99978 * 0.20850 * 25 14 11 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 1.5300 0.0000 0.0000 3 6 2.0400 1.4425 0.0000 4 6 2.0400 -0.7213 1.2492 5 1 1.6197 -0.2502 2.1377 6 6 1.6133 -2.1897 1.2003 7 6 2.0083 -2.8707 2.4853 8 8 2.5786 -2.2402 3.3591 9 8 1.7583 -4.0525 2.6508 10 7 3.5020 -0.6389 1.2980 11 16 4.2360 0.4890 2.2631 12 8 5.6357 0.3062 2.1006 13 8 3.5786 1.7230 2.0092 14 6 3.8693 0.0643 3.9334 15 6 2.7372 0.5718 4.5430 16 6 2.4492 0.2382 5.8532 17 6 3.2931 -0.6034 6.5537 18 9 2.5826 -1.4260 9.7962 19 9 3.2576 -2.5809 7.9524 20 9 2.5754 0.5015 8.5863 21 9 4.4538 -0.7822 8.6723 22 9 1.3791 -1.2970 7.8665 23 6 4.4244 -1.1121 5.9435 24 6 4.7107 -0.7809 4.6322 25 1 -0.3633 0.5138 -0.8900 26 1 -0.3633 -1.0276 0.0005 27 1 -0.3632 0.5139 0.8901 28 1 1.8933 -0.5138 -0.8900 29 1 1.6937 1.9503 0.9002 30 1 3.1298 1.4426 -0.0208 31 1 1.6598 1.9623 -0.8795 32 1 0.5323 -2.2499 1.0746 33 1 2.1046 -2.6831 0.3617 34 1 4.0399 -1.2451 0.7650 35 1 2.0777 1.2290 3.9957 36 1 1.5650 0.6350 6.3297 37 1 5.0835 -1.7700 6.4906 38 1 5.5946 -1.1783 4.1556 RHF calculation, no. of doubly occupied orbitals= 67 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300017308402.mol2 39 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 20:18:55 Heat of formation + Delta-G solvation = 162.834280 kcal Electronic energy + Delta-G solvation = -35706.100122 eV Core-core repulsion = 29877.414725 eV Total energy + Delta-G solvation = -5828.685397 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 364.083 amu Computer time = 25.75 seconds Orbital eigenvalues (eV) -44.39091 -44.27891 -44.16689 -44.10553 -43.60242 -40.91531 -39.89639 -38.54616 -37.83607 -37.00384 -34.55163 -33.67031 -32.94280 -32.65178 -30.66440 -27.54306 -24.84340 -24.54224 -24.32360 -21.06586 -20.78809 -19.80800 -19.48943 -18.40642 -17.56072 -16.98142 -16.50443 -16.43373 -16.10477 -15.92693 -15.72055 -15.47383 -15.32438 -15.30504 -15.15139 -14.78948 -14.74788 -14.48819 -14.39271 -14.38501 -14.17359 -14.05075 -13.97205 -13.90345 -13.82378 -13.70434 -13.62590 -13.45547 -13.33349 -13.19898 -12.96167 -12.74543 -12.54638 -12.38884 -12.28343 -12.12534 -11.92912 -11.90981 -11.58843 -11.48779 -11.29915 -11.14855 -10.75397 -10.38815 -9.90962 -9.85924 -9.18276 -5.27922 -4.82717 -3.29611 -1.12565 -0.59479 -0.42686 1.58411 1.95603 2.67266 2.71527 2.89197 3.05689 3.36429 3.59223 3.69761 3.80426 3.94338 4.02471 4.03928 4.21359 4.25051 4.31600 4.47004 4.52504 4.59642 4.71237 4.74831 4.89941 5.02376 5.07492 5.11561 5.21157 5.23879 5.33891 5.42155 5.66355 5.76262 6.13597 8.36982 8.67122 Molecular weight = 364.08amu Principal moments of inertia in cm(-1) A = 0.013282 B = 0.004196 C = 0.003840 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2107.580010 B = 6670.692777 C = 7290.767669 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.149 4.149 2 C -0.107 4.107 3 C -0.145 4.145 4 C 0.186 3.814 5 H 0.085 0.915 6 C -0.182 4.182 7 C 0.470 3.530 8 O -0.689 6.689 9 O -0.767 6.767 10 N -1.083 6.083 11 S 2.722 3.278 12 O -0.974 6.974 13 O -0.940 6.940 14 C -0.638 4.638 15 C 0.052 3.948 16 C -0.131 4.131 17 C 0.385 3.615 18 F -0.212 7.212 19 F -0.166 7.166 20 F -0.158 7.158 21 F -0.164 7.164 22 F -0.163 7.163 23 C -0.133 4.133 24 C 0.063 3.937 25 H 0.072 0.928 26 H 0.051 0.949 27 H 0.060 0.940 28 H 0.079 0.921 29 H 0.069 0.931 30 H 0.048 0.952 31 H 0.061 0.939 32 H 0.082 0.918 33 H 0.074 0.926 34 H 0.422 0.578 35 H 0.220 0.780 36 H 0.202 0.798 37 H 0.193 0.807 38 H 0.203 0.797 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.592 13.448 -8.707 16.229 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 -0.207 4.207 2 C -0.128 4.128 3 C -0.202 4.202 4 C 0.079 3.921 5 H 0.103 0.897 6 C -0.222 4.222 7 C 0.310 3.690 8 O -0.605 6.605 9 O -0.688 6.688 10 N -0.842 5.842 11 S 2.807 3.193 12 O -0.965 6.965 13 O -0.930 6.930 14 C -0.720 4.720 15 C 0.034 3.966 16 C -0.149 4.149 17 C 0.380 3.620 18 F -0.212 7.212 19 F -0.164 7.164 20 F -0.157 7.157 21 F -0.162 7.162 22 F -0.162 7.162 23 C -0.150 4.150 24 C 0.044 3.956 25 H 0.091 0.909 26 H 0.070 0.930 27 H 0.079 0.921 28 H 0.098 0.902 29 H 0.088 0.912 30 H 0.067 0.933 31 H 0.080 0.920 32 H 0.100 0.900 33 H 0.092 0.908 34 H 0.258 0.742 35 H 0.236 0.764 36 H 0.219 0.781 37 H 0.210 0.790 38 H 0.220 0.780 Dipole moment (debyes) X Y Z Total from point charges 3.108 14.112 -8.513 16.771 hybrid contribution -0.597 -1.893 1.923 2.764 sum 2.511 12.218 -6.590 14.108 Atomic orbital electron populations 1.21892 0.93980 1.01947 1.02858 1.21587 0.96603 0.97087 0.97477 1.22023 1.00868 0.94614 1.02710 1.20596 0.77861 0.94838 0.98841 0.89725 1.22723 1.02291 0.96318 1.00897 1.19096 0.77978 0.84969 0.87001 1.90467 1.51881 1.70138 1.48000 1.90653 1.67862 1.24523 1.85783 1.55107 1.15373 1.55430 1.58296 1.01363 0.72332 0.73616 0.71988 1.93575 1.30712 1.86737 1.85455 1.93672 1.75874 1.40671 1.82814 1.31754 1.04197 1.08556 1.27497 1.21497 0.93739 0.94275 0.87127 1.22181 1.02754 0.97939 0.92024 1.28056 0.96774 0.99128 0.38063 2.00000 1.78783 1.51316 1.91053 1.99925 1.95641 1.45026 1.75844 1.99917 1.90525 1.27162 1.98078 1.99917 1.53457 1.65144 1.97711 1.99924 1.64985 1.76474 1.74784 1.22076 0.96281 1.03005 0.93674 1.21259 0.98648 0.89504 0.86161 0.90884 0.93035 0.92105 0.90231 0.91156 0.93272 0.91955 0.90008 0.90777 0.74194 0.76387 0.78087 0.78965 0.78010 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 482. 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 -2.81 8.94 71.98 0.64 -2.17 16 2 C -0.11 -2.22 2.68 -10.79 -0.03 -2.25 16 3 C -0.14 -2.82 7.46 71.98 0.54 -2.28 16 4 C 0.19 4.97 1.46 44.99 0.07 5.04 16 5 H 0.08 2.22 7.19 -2.39 -0.02 2.20 16 6 C -0.18 -6.54 5.26 29.85 0.16 -6.38 16 7 C 0.47 24.11 7.92 71.24 0.56 24.67 16 8 O -0.69 -32.99 12.62 19.06 0.24 -32.75 16 9 O -0.77 -49.40 18.00 19.03 0.34 -49.06 16 10 N -1.08 -27.03 3.96 -169.39 -0.67 -27.70 16 11 S 2.72 64.17 5.34 -56.49 -0.30 63.87 16 12 O -0.97 -26.28 17.28 -128.00 -2.21 -28.49 16 13 O -0.94 -21.39 12.69 -128.00 -1.62 -23.01 16 14 C -0.64 -15.90 3.90 22.27 0.09 -15.81 16 15 C 0.05 1.14 8.67 22.27 0.19 1.34 16 16 C -0.13 -3.38 8.62 22.27 0.19 -3.19 16 17 C 0.38 12.37 4.82 22.27 0.11 12.48 16 18 F -0.21 -10.26 16.66 44.97 0.75 -9.51 16 19 F -0.17 -7.56 15.31 44.97 0.69 -6.87 16 20 F -0.16 -6.10 15.31 44.97 0.69 -5.41 16 21 F -0.16 -6.50 15.31 44.97 0.69 -5.81 16 22 F -0.16 -7.15 15.31 44.97 0.69 -6.46 16 23 C -0.13 -3.78 8.62 22.27 0.19 -3.59 16 24 C 0.06 1.60 8.53 22.27 0.19 1.79 16 25 H 0.07 1.11 8.14 -2.39 -0.02 1.09 16 26 H 0.05 1.07 6.43 -2.39 -0.02 1.05 16 27 H 0.06 1.09 8.14 -2.38 -0.02 1.07 16 28 H 0.08 1.55 8.14 -2.39 -0.02 1.53 16 29 H 0.07 1.38 7.04 -2.39 -0.02 1.37 16 30 H 0.05 1.00 5.95 -2.39 -0.01 0.99 16 31 H 0.06 1.02 8.14 -2.38 -0.02 1.00 16 32 H 0.08 2.84 6.30 -2.39 -0.02 2.82 16 33 H 0.07 2.53 8.14 -2.39 -0.02 2.51 16 34 H 0.42 9.65 8.88 -96.75 -0.86 8.80 16 35 H 0.22 3.05 7.62 -2.91 -0.02 3.03 16 36 H 0.20 4.34 7.40 -2.91 -0.02 4.32 16 37 H 0.19 4.98 7.40 -2.91 -0.02 4.96 16 38 H 0.20 4.13 7.62 -2.91 -0.02 4.11 16 Total: -1.00 -81.77 337.23 1.05 -80.71 By element: Atomic # 1 Polarization: 41.97 SS G_CDS: -1.12 Total: 40.84 kcal Atomic # 6 Polarization: 6.75 SS G_CDS: 2.90 Total: 9.65 kcal Atomic # 7 Polarization: -27.03 SS G_CDS: -0.67 Total: -27.70 kcal Atomic # 8 Polarization: -130.05 SS G_CDS: -3.25 Total: -133.31 kcal Atomic # 9 Polarization: -37.57 SS G_CDS: 3.50 Total: -34.06 kcal Atomic # 16 Polarization: 64.17 SS G_CDS: -0.30 Total: 63.87 kcal Total: -81.77 1.05 -80.71 kcal The number of atoms in the molecule is 38 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. REAL300017308402.mol2 39 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 243.549 kcal (2) G-P(sol) polarization free energy of solvation -81.768 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 161.781 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 1.054 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -80.715 kcal (6) G-S(sol) free energy of system = (1) + (5) 162.834 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 25.75 seconds