Wall clock time and date at job start Mon Jan 13 2020 20:24:28 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 C 1.53003 * 117.49788 * 2 1 4 4 H 1.08994 * 117.49850 * 214.97856 * 3 2 1 5 5 C 1.52996 * 117.49867 * 359.97438 * 3 2 1 6 6 C 1.52995 * 117.49812 * 68.62078 * 2 1 3 7 7 N 1.46500 * 117.50002 * 145.01929 * 6 2 1 8 8 S 1.65604 * 120.00258 * 123.01561 * 7 6 2 9 9 O 1.42101 * 106.40467 * 177.02917 * 8 7 6 10 10 O 1.42102 * 106.40118 * 309.95273 * 8 7 6 11 11 C 1.76205 * 107.21155 * 63.49059 * 8 7 6 12 12 C 1.38209 * 119.99772 * 270.26971 * 11 8 7 13 13 C 1.38257 * 119.99645 * 180.02562 * 12 11 8 14 14 C 1.38214 * 120.00340 * 359.97438 * 13 12 11 15 15 C 1.38253 * 119.99643 * 359.97420 * 14 13 12 16 Xx 1.81007 * 119.99862 * 179.97438 * 15 14 13 17 16 F 9.66432 * 114.45114 * 80.72886 * 2 1 3 18 17 F 1.61003 * 89.99816 * 315.00227 * 16 15 14 19 18 F 1.61001 * 89.99919 * 135.00457 * 16 15 14 20 19 F 1.61000 * 89.99858 * 45.00291 * 16 15 14 21 20 F 1.61007 * 89.99877 * 225.00352 * 16 15 14 22 21 C 1.38211 * 120.00201 * 359.82116 * 15 14 13 23 22 C 1.50702 * 117.50129 * 0.02562 * 6 2 1 24 23 O 1.21930 * 119.99761 * 352.53857 * 23 6 2 25 24 O 1.21922 * 120.00443 * 172.54255 * 23 6 2 26 25 H 1.09000 * 109.46815 * 352.83330 * 1 2 3 27 26 H 1.09002 * 109.46718 * 112.82791 * 1 2 3 28 27 H 1.08993 * 109.46991 * 232.83498 * 1 2 3 29 28 H 1.09005 * 115.54894 * 214.29553 * 2 1 3 30 29 H 1.09004 * 109.47538 * 53.28624 * 5 3 2 31 30 H 1.09007 * 109.47476 * 173.28778 * 5 3 2 32 31 H 1.09004 * 109.46860 * 293.28364 * 5 3 2 33 32 H 0.97003 * 120.00050 * 303.02753 * 7 6 2 34 33 H 1.07999 * 120.00360 * 359.97438 * 12 11 8 35 34 H 1.08009 * 120.00223 * 179.97438 * 13 12 11 36 35 H 1.08001 * 120.00411 * 179.97438 * 14 13 12 37 36 H 1.08001 * 120.00047 * 180.02562 * 22 15 14 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 6 2.2365 1.3572 0.0000 4 1 3.1715 1.4378 -0.5542 5 6 1.3589 2.6104 -0.0006 6 6 2.2365 0.4947 1.2637 7 7 3.4932 -0.1595 1.6363 8 16 4.8729 0.7387 1.8155 9 8 5.8857 -0.1622 2.2419 10 8 4.9859 1.5382 0.6461 11 6 4.6006 1.8512 3.1545 12 6 4.0578 3.0997 2.9161 13 6 3.8446 3.9728 3.9668 14 6 4.1738 3.5969 5.2554 15 6 4.7158 2.3476 5.4939 16 9 5.5303 1.4173 8.6826 17 9 5.8349 3.2912 7.4241 18 9 4.4605 0.4200 6.9387 19 9 3.7432 2.4384 7.7107 20 9 6.5521 1.2729 6.6521 21 6 4.9250 1.4732 4.4442 22 6 1.3721 0.9442 2.4135 23 8 0.1647 1.0346 2.2694 24 8 1.8800 1.2175 3.4876 25 1 -0.3633 1.0196 0.1282 26 1 -0.3633 -0.3987 -0.9472 27 1 -0.3633 -0.6208 0.8189 28 1 2.0002 -0.8125 -0.5541 29 1 0.6469 2.5558 0.8229 30 1 1.9864 3.4936 0.1196 31 1 0.8181 2.6748 -0.9449 32 1 3.5173 -1.1188 1.7778 33 1 3.8009 3.3936 1.9092 34 1 3.4208 4.9486 3.7805 35 1 4.0077 4.2791 6.0761 36 1 5.3481 0.4971 4.6306 RHF calculation, no. of doubly occupied orbitals= 66 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 REAL300008266671.mol2 37 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 20:24:28 Heat of formation + Delta-G solvation = 207.556059 kcal Electronic energy + Delta-G solvation = -35311.959697 eV Core-core repulsion = 29512.525061 eV Total energy + Delta-G solvation = -5799.434636 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 20.13 seconds Orbital eigenvalues (eV) -44.65638 -44.43683 -43.93869 -43.83593 -43.59344 -41.00568 -40.73944 -38.55050 -37.62713 -37.17986 -35.00589 -33.58159 -33.17194 -32.49537 -29.98610 -27.94095 -25.06577 -24.09545 -24.01160 -21.03447 -20.39249 -19.67207 -19.04958 -18.47531 -17.91545 -17.60127 -17.28268 -16.28234 -15.91570 -15.72472 -15.45050 -15.39221 -15.33209 -15.14163 -14.97332 -14.89120 -14.67018 -14.43761 -14.35526 -14.13858 -14.06099 -14.03340 -13.93038 -13.65044 -13.54723 -13.50138 -13.45507 -13.31902 -13.30906 -13.22419 -13.20031 -12.89650 -12.66511 -12.60408 -12.48254 -12.15826 -11.74087 -11.59233 -11.22068 -11.14711 -10.87295 -10.82391 -10.55488 -9.80023 -9.75657 -8.99425 -5.33889 -4.91852 -3.21937 -1.07935 -0.76195 -0.65379 1.51572 1.76452 2.40237 2.54139 2.64460 2.81159 3.17680 3.38420 3.42342 3.53774 3.61432 3.78226 3.93690 4.05956 4.10859 4.19926 4.47190 4.49913 4.53664 4.63659 4.78817 4.91756 4.94794 5.05883 5.07139 5.17681 5.25008 5.32338 5.62159 5.85430 5.95521 8.32050 8.68310 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.015056 B = 0.004427 C = 0.004119 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1859.271379 B = 6322.843550 C = 6795.806875 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.098 4.098 2 C -0.121 4.121 3 C -0.124 4.124 4 H 0.139 0.861 5 C -0.137 4.137 6 C 0.007 3.993 7 N -1.057 6.057 8 S 2.719 3.281 9 O -0.974 6.974 10 O -0.939 6.939 11 C -0.604 4.604 12 C 0.012 3.988 13 C -0.051 4.051 14 C -0.059 4.059 15 C 0.337 3.663 16 F -0.067 7.067 17 F -0.201 7.201 18 F -0.122 7.122 19 F -0.212 7.212 20 F -0.261 7.261 21 C -0.021 4.021 22 C 0.511 3.489 23 O -0.702 6.702 24 O -0.702 6.702 25 H 0.060 0.940 26 H 0.065 0.935 27 H 0.033 0.967 28 H 0.124 0.876 29 H 0.054 0.946 30 H 0.077 0.923 31 H 0.079 0.921 32 H 0.424 0.576 33 H 0.196 0.804 34 H 0.237 0.763 35 H 0.204 0.796 36 H 0.174 0.826 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 4.433 6.698 -8.888 11.979 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 -0.155 4.155 2 C -0.141 4.141 3 C -0.144 4.144 4 H 0.157 0.843 5 C -0.194 4.194 6 C -0.085 4.085 7 N -0.817 5.817 8 S 2.805 3.195 9 O -0.964 6.964 10 O -0.929 6.929 11 C -0.687 4.687 12 C -0.006 4.006 13 C -0.068 4.068 14 C -0.077 4.077 15 C 0.331 3.669 16 F -0.067 7.067 17 F -0.200 7.200 18 F -0.121 7.121 19 F -0.210 7.210 20 F -0.259 7.259 21 C -0.039 4.039 22 C 0.346 3.654 23 O -0.618 6.618 24 O -0.619 6.619 25 H 0.079 0.921 26 H 0.083 0.917 27 H 0.052 0.948 28 H 0.142 0.858 29 H 0.073 0.927 30 H 0.096 0.904 31 H 0.098 0.902 32 H 0.260 0.740 33 H 0.213 0.787 34 H 0.253 0.747 35 H 0.221 0.779 36 H 0.191 0.809 Dipole moment (debyes) X Y Z Total from point charges 4.943 6.968 -9.068 12.458 hybrid contribution 0.034 -1.331 2.493 2.826 sum 4.977 5.637 -6.575 9.989 Atomic orbital electron populations 1.21215 0.92017 1.02808 0.99443 1.22743 0.96257 0.98217 0.96904 1.23163 1.02486 0.92911 0.95832 0.84334 1.21569 0.99496 0.95170 1.03177 1.22821 0.87997 1.04921 0.92755 1.54376 1.23019 1.19453 1.84829 1.01508 0.71714 0.72946 0.73330 1.93591 1.55934 1.63612 1.83282 1.93572 1.85730 1.70513 1.43131 1.31550 1.13626 1.14799 1.08728 1.21895 0.85361 0.89512 1.03865 1.22214 0.97110 1.03435 0.84091 1.22502 0.93386 0.91554 1.00234 1.27282 1.06244 0.94506 0.38871 1.99963 1.98590 1.60419 1.47735 1.99912 1.97632 1.55262 1.67196 1.99949 1.39152 1.83508 1.89465 1.99928 1.95241 1.33716 1.92111 1.99923 1.47202 1.89736 1.89036 1.21122 0.95351 1.01677 0.85780 1.17927 0.85634 0.76750 0.85042 1.90652 1.19241 1.64898 1.87054 1.90623 1.78976 1.61581 1.30716 0.92068 0.91651 0.94829 0.85795 0.92715 0.90398 0.90200 0.73965 0.78683 0.74653 0.77933 0.80871 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 422. 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 -0.10 -3.37 8.28 71.98 0.60 -2.77 16 2 C -0.12 -3.91 6.33 -10.79 -0.07 -3.98 16 3 C -0.12 -3.83 5.52 -10.79 -0.06 -3.89 16 4 H 0.14 3.83 6.32 -2.39 -0.02 3.81 16 5 C -0.14 -3.97 8.56 71.98 0.62 -3.35 16 6 C 0.01 0.27 2.71 2.86 0.01 0.28 16 7 N -1.06 -34.50 5.76 -155.19 -0.89 -35.39 16 8 S 2.72 82.94 5.73 -56.49 -0.32 82.62 16 9 O -0.97 -33.16 17.28 -128.00 -2.21 -35.37 16 10 O -0.94 -27.31 14.63 -128.00 -1.87 -29.18 16 11 C -0.60 -18.46 4.21 22.27 0.09 -18.37 16 12 C 0.01 0.29 8.58 22.27 0.19 0.48 16 13 C -0.05 -0.97 10.05 22.27 0.22 -0.74 16 14 C -0.06 -1.48 8.62 22.27 0.19 -1.29 16 15 C 0.34 11.52 4.82 22.27 0.11 11.63 16 16 F -0.07 -3.03 16.66 44.97 0.75 -2.28 16 17 F -0.20 -7.97 15.32 44.97 0.69 -7.28 16 18 F -0.12 -5.52 15.30 44.97 0.69 -4.83 16 19 F -0.21 -9.07 15.31 44.97 0.69 -8.38 16 20 F -0.26 -11.42 15.32 44.97 0.69 -10.73 16 21 C -0.02 -0.70 8.09 22.27 0.18 -0.52 16 22 C 0.51 25.18 6.72 71.24 0.48 25.66 16 23 O -0.70 -38.92 12.66 19.02 0.24 -38.68 16 24 O -0.70 -36.68 15.01 19.05 0.29 -36.39 16 25 H 0.06 2.30 5.07 -2.39 -0.01 2.28 16 26 H 0.06 1.77 8.14 -2.39 -0.02 1.75 16 27 H 0.03 1.35 7.37 -2.39 -0.02 1.33 16 28 H 0.12 3.30 8.14 -2.38 -0.02 3.28 16 29 H 0.05 2.04 4.79 -2.39 -0.01 2.03 16 30 H 0.08 1.78 8.14 -2.38 -0.02 1.76 16 31 H 0.08 1.95 8.14 -2.38 -0.02 1.93 16 32 H 0.42 12.29 8.96 -96.74 -0.87 11.42 16 33 H 0.20 3.67 7.62 -2.91 -0.02 3.65 16 34 H 0.24 1.67 8.06 -2.91 -0.02 1.64 16 35 H 0.20 4.07 7.40 -2.91 -0.02 4.05 16 36 H 0.17 6.06 6.96 -2.91 -0.02 6.04 16 Total: -1.00 -77.97 326.61 0.20 -77.77 By element: Atomic # 1 Polarization: 46.07 SS G_CDS: -1.09 Total: 44.98 kcal Atomic # 6 Polarization: 0.58 SS G_CDS: 2.56 Total: 3.14 kcal Atomic # 7 Polarization: -34.50 SS G_CDS: -0.89 Total: -35.39 kcal Atomic # 8 Polarization: -136.07 SS G_CDS: -3.56 Total: -139.63 kcal Atomic # 9 Polarization: -37.00 SS G_CDS: 3.50 Total: -33.50 kcal Atomic # 16 Polarization: 82.94 SS G_CDS: -0.32 Total: 82.62 kcal Total: -77.97 0.20 -77.77 kcal The number of atoms in the molecule is 36 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. REAL300008266671.mol2 37 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 285.330 kcal (2) G-P(sol) polarization free energy of solvation -77.973 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 207.356 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.200 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -77.774 kcal (6) G-S(sol) free energy of system = (1) + (5) 207.556 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 20.13 seconds