Wall clock time and date at job start Wed Jan 15 2020 12:45:36 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 1.21923 * 1 3 3 O 1.21924 * 119.99531 * 2 1 4 4 C 1.50693 * 120.00508 * 179.73053 * 2 1 3 5 5 H 1.09011 * 112.84773 * 279.66735 * 4 2 1 6 6 C 1.53781 * 113.61419 * 50.85939 * 4 2 1 7 7 C 1.53786 * 87.08069 * 139.98791 * 6 4 2 8 8 H 1.09001 * 113.61375 * 220.02211 * 7 6 4 9 9 N 1.46497 * 113.61871 * 89.20004 * 7 6 4 10 10 S 1.65598 * 120.00320 * 145.00191 * 9 7 6 11 11 O 1.42102 * 106.40508 * 178.54258 * 10 9 7 12 12 O 1.42103 * 106.39992 * 311.45787 * 10 9 7 13 13 C 1.76199 * 107.21795 * 64.99742 * 10 9 7 14 14 C 1.38229 * 120.00182 * 270.27467 * 13 10 9 15 15 C 1.38234 * 120.00282 * 180.02562 * 14 13 10 16 16 C 1.38237 * 119.99681 * 359.97438 * 15 14 13 17 Xx 1.81004 * 119.99864 * 179.97438 * 16 15 14 18 17 F 9.89308 * 137.65257 * 19.14148 * 3 1 2 19 18 F 1.60996 * 89.99875 * 135.00170 * 17 16 15 20 19 F 1.61000 * 89.99947 * 314.99906 * 17 16 15 21 20 F 1.61001 * 89.99860 * 225.00176 * 17 16 15 22 21 F 1.60994 * 89.99962 * 45.00018 * 17 16 15 23 22 C 1.38236 * 120.00041 * 359.96042 * 16 15 14 24 23 C 1.38236 * 119.99508 * 90.00558 * 13 10 9 25 24 C 1.53781 * 113.61876 * 148.46991 * 4 2 1 26 25 H 1.09001 * 113.61554 * 254.52912 * 6 4 2 27 26 H 1.08993 * 113.61697 * 25.43488 * 6 4 2 28 27 H 0.97004 * 119.99824 * 325.00543 * 9 7 6 29 28 H 1.08003 * 120.00137 * 359.97438 * 14 13 10 30 29 H 1.08002 * 120.00356 * 179.97438 * 15 14 13 31 30 H 1.07998 * 119.99599 * 180.02562 * 23 16 15 32 31 H 1.07995 * 120.00616 * 0.20126 * 24 13 10 33 32 H 1.09000 * 113.57353 * 334.56213 * 25 4 2 34 33 H 1.09000 * 113.70238 * 105.51689 * 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3050 0.0061 5 1 2.0384 -1.7512 0.9986 6 6 1.5106 -2.2883 -1.0821 7 6 2.9940 -2.6411 -1.2826 8 1 3.2734 -2.7757 -2.3276 9 7 3.4588 -3.7335 -0.4242 10 16 4.5873 -4.8065 -0.9876 11 8 4.8491 -5.7097 0.0778 12 8 4.1380 -5.2254 -2.2690 13 6 6.0775 -3.9047 -1.2531 14 6 6.3190 -3.3143 -2.4794 15 6 7.4884 -2.6072 -2.6879 16 6 8.4161 -2.4902 -1.6698 17 9 11.3089 -0.7401 -2.1852 18 9 9.7621 -0.8374 -0.5188 19 9 10.1332 -2.2927 -3.3671 20 9 10.7854 -2.7420 -1.2324 21 9 9.1099 -0.3880 -2.6535 22 6 8.1740 -3.0795 -0.4430 23 6 7.0027 -3.7830 -0.2332 24 6 3.3209 -1.2414 -0.7310 25 1 0.9133 -3.1153 -0.6982 26 1 1.0568 -1.8022 -1.9456 27 1 3.1054 -3.8282 0.4742 28 1 5.5943 -3.4060 -3.2750 29 1 7.6772 -2.1463 -3.6462 30 1 8.8987 -2.9877 0.3525 31 1 6.8136 -4.2433 0.7253 32 1 3.3622 -0.4683 -1.4983 33 1 4.1839 -1.2251 -0.0654 RHF calculation, no. of doubly occupied orbitals= 63 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300010898290.mol2 34 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 12:45:36 Heat of formation + Delta-G solvation = 219.810166 kcal Electronic energy + Delta-G solvation = -31195.490742 eV Core-core repulsion = 25552.125103 eV Total energy + Delta-G solvation = -5643.365639 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 348.051 amu Computer time = 10.42 seconds Orbital eigenvalues (eV) -44.08244 -41.60939 -40.95900 -40.58879 -40.16227 -40.09401 -40.02640 -39.92965 -39.06582 -38.42084 -37.04118 -34.51551 -32.48490 -32.10909 -28.57741 -27.49973 -24.04454 -23.85540 -23.40333 -21.65519 -20.96111 -19.78785 -19.22340 -19.04497 -18.69578 -18.36968 -17.56065 -16.72685 -16.24014 -16.04079 -15.76540 -15.42923 -14.88377 -14.82707 -14.64028 -14.35956 -14.31992 -14.10133 -13.63286 -13.27406 -13.20972 -12.99334 -12.71985 -12.58832 -12.54208 -12.38914 -12.10877 -12.05241 -11.30895 -11.06065 -10.99904 -10.96245 -10.64865 -10.51549 -10.47121 -10.27663 -10.08920 -9.94728 -9.77730 -9.61816 -9.26130 -8.64701 -8.52391 -5.69736 -2.79994 -1.06550 -0.80940 -0.46260 -0.40747 -0.09810 0.59387 1.65809 1.70811 2.09965 2.17312 2.59722 2.83665 3.04842 3.15462 3.33621 3.39439 3.55133 3.73225 3.74532 3.80263 4.04176 4.09189 4.24904 4.34824 4.37492 4.47980 4.65818 4.67078 4.70441 4.70524 4.74760 5.41202 5.52930 5.93225 Molecular weight = 348.05amu Principal moments of inertia in cm(-1) A = 0.011948 B = 0.003837 C = 0.003187 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2342.933398 B = 7294.961636 C = 8783.792121 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.169 6.169 2 C 0.556 3.444 3 O -0.203 6.203 4 C 0.054 3.946 5 H 0.286 0.714 6 C -0.113 4.113 7 C 0.131 3.869 8 H 0.201 0.799 9 N -1.077 6.077 10 S 2.760 3.240 11 O -0.957 6.957 12 O -0.944 6.944 13 C -0.710 4.710 14 C 0.041 3.959 15 C -0.180 4.180 16 C 0.470 3.530 17 F -0.284 7.284 18 F -0.592 7.592 19 F -0.595 7.595 20 F -0.611 7.611 21 F -0.569 7.569 22 C -0.187 4.187 23 C 0.040 3.960 24 C -0.186 4.186 25 H 0.194 0.806 26 H 0.191 0.809 27 H 0.449 0.551 28 H 0.230 0.770 29 H 0.128 0.872 30 H 0.121 0.879 31 H 0.214 0.786 32 H 0.173 0.827 33 H 0.141 0.859 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -68.436 -6.694 12.914 69.965 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 -0.069 6.069 2 C 0.360 3.640 3 O -0.101 6.101 4 C 0.035 3.965 5 H 0.301 0.699 6 C -0.150 4.150 7 C 0.023 3.977 8 H 0.217 0.783 9 N -0.842 5.842 10 S 2.841 3.159 11 O -0.947 6.947 12 O -0.934 6.934 13 C -0.789 4.789 14 C 0.023 3.977 15 C -0.199 4.199 16 C 0.460 3.540 17 F -0.284 7.284 18 F -0.588 7.588 19 F -0.593 7.593 20 F -0.609 7.609 21 F -0.567 7.567 22 C -0.206 4.206 23 C 0.021 3.979 24 C -0.225 4.225 25 H 0.211 0.789 26 H 0.208 0.792 27 H 0.291 0.709 28 H 0.246 0.754 29 H 0.146 0.854 30 H 0.139 0.861 31 H 0.231 0.769 32 H 0.190 0.810 33 H 0.159 0.841 Dipole moment (debyes) X Y Z Total from point charges -68.665 -7.043 12.618 70.169 hybrid contribution 3.491 2.337 0.178 4.205 sum -65.174 -4.706 12.795 66.585 Atomic orbital electron populations 1.91519 1.07473 1.41660 1.66230 1.23008 0.86510 0.83074 0.71395 1.91613 1.59001 0.94687 1.64801 1.30891 0.90252 0.61872 1.13473 0.69945 1.25449 0.96846 0.93871 0.98830 1.22466 0.95687 0.81934 0.97658 0.78271 1.55386 1.56769 1.43778 1.28315 1.00678 0.70696 0.71480 0.73049 1.93637 1.84672 1.59642 1.56703 1.93638 1.79277 1.78353 1.42114 1.31855 1.25481 1.21425 1.00105 1.21365 0.91520 0.87449 0.97383 1.21828 0.93589 1.04426 1.00030 1.25740 0.55596 0.78416 0.94289 1.99918 1.63401 1.70009 1.95073 1.99882 1.97830 1.87401 1.73650 1.99877 1.89952 1.88493 1.80932 1.99900 1.93528 1.68451 1.99027 1.99887 1.82187 1.93540 1.81079 1.21884 1.01242 1.01250 0.96254 1.21242 0.85950 0.89383 1.01278 1.25901 0.94211 0.98215 1.04165 0.78896 0.79237 0.70872 0.75380 0.85407 0.86114 0.76917 0.80997 0.84082 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 260. 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 -0.17 4.09 17.85 19.05 0.34 4.43 16 2 C 0.56 -15.07 7.46 71.23 0.53 -14.53 16 3 O -0.20 3.47 17.46 19.04 0.33 3.80 16 4 C 0.05 -1.83 4.05 -11.02 -0.04 -1.87 16 5 H 0.29 -12.49 8.12 -2.38 -0.02 -12.51 16 6 C -0.11 3.98 7.31 31.12 0.23 4.21 16 7 C 0.13 -3.06 4.51 45.58 0.21 -2.86 16 8 H 0.20 -4.68 7.77 -2.39 -0.02 -4.70 16 9 N -1.08 18.21 5.73 -166.94 -0.96 17.26 16 10 S 2.76 7.57 5.71 -56.49 -0.32 7.25 16 11 O -0.96 -9.49 17.28 -128.00 -2.21 -11.70 16 12 O -0.94 -6.04 16.81 -128.00 -2.15 -8.19 16 13 C -0.71 -13.95 5.95 22.27 0.13 -13.81 16 14 C 0.04 1.10 9.52 22.27 0.21 1.31 16 15 C -0.18 -9.89 8.62 22.27 0.19 -9.70 16 16 C 0.47 34.89 4.82 22.27 0.11 35.00 16 17 F -0.28 -34.08 16.66 44.97 0.75 -33.33 16 18 F -0.59 -64.33 15.31 44.97 0.69 -63.64 16 19 F -0.60 -66.17 15.32 44.97 0.69 -65.48 16 20 F -0.61 -68.92 15.32 44.97 0.69 -68.23 16 21 F -0.57 -60.72 15.31 44.97 0.69 -60.03 16 22 C -0.19 -10.82 8.62 22.27 0.19 -10.63 16 23 C 0.04 1.20 9.52 22.27 0.21 1.42 16 24 C -0.19 4.36 7.12 31.18 0.22 4.58 16 25 H 0.19 -7.79 8.14 -2.39 -0.02 -7.81 16 26 H 0.19 -7.39 8.09 -2.39 -0.02 -7.40 16 27 H 0.45 -11.63 8.80 -96.74 -0.85 -12.48 16 28 H 0.23 2.50 7.62 -2.91 -0.02 2.48 16 29 H 0.13 8.04 7.40 -2.91 -0.02 8.02 16 30 H 0.12 8.12 7.40 -2.91 -0.02 8.10 16 31 H 0.21 3.80 7.62 -2.91 -0.02 3.78 16 32 H 0.17 -4.03 8.01 -2.39 -0.02 -4.05 16 33 H 0.14 -2.56 8.14 -2.39 -0.02 -2.58 16 Total: -1.00 -313.57 323.35 -0.33 -313.90 By element: Atomic # 1 Polarization: -28.10 SS G_CDS: -1.05 Total: -29.15 kcal Atomic # 6 Polarization: -9.09 SS G_CDS: 2.19 Total: -6.90 kcal Atomic # 7 Polarization: 18.21 SS G_CDS: -0.96 Total: 17.26 kcal Atomic # 8 Polarization: -7.96 SS G_CDS: -3.69 Total: -11.65 kcal Atomic # 9 Polarization: -294.21 SS G_CDS: 3.50 Total: -290.71 kcal Atomic # 16 Polarization: 7.57 SS G_CDS: -0.32 Total: 7.25 kcal Total: -313.57 -0.33 -313.90 kcal The number of atoms in the molecule is 33 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. REAL300010898290.mol2 34 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 533.709 kcal (2) G-P(sol) polarization free energy of solvation -313.569 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 220.141 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -0.330 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -313.899 kcal (6) G-S(sol) free energy of system = (1) + (5) 219.810 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 10.42 seconds