Wall clock time and date at job start Mon Jan 13 2020 19:49:06 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 1.52991 * 1 3 3 C 1.52997 * 109.47224 * 2 1 4 4 C 1.53001 * 109.47135 * 185.55734 * 3 2 1 5 5 H 1.08999 * 109.47245 * 54.24748 * 4 3 2 6 6 C 1.53002 * 109.46815 * 174.24114 * 4 3 2 7 7 C 1.50703 * 109.47145 * 185.24581 * 6 4 3 8 8 O 1.21928 * 119.99682 * 6.48609 * 7 6 4 9 9 O 1.21925 * 120.00240 * 186.47916 * 7 6 4 10 10 N 1.46493 * 109.47471 * 294.24335 * 4 3 2 11 11 S 1.65596 * 119.99942 * 102.22850 * 10 4 3 12 12 O 1.42103 * 106.40534 * 176.22792 * 11 10 4 13 13 O 1.42107 * 106.40117 * 309.14698 * 11 10 4 14 14 C 1.76197 * 107.22263 * 62.68760 * 11 10 4 15 15 C 1.38215 * 119.99935 * 273.27411 * 14 11 10 16 16 C 1.38253 * 119.99950 * 179.97438 * 15 14 11 17 17 C 1.38215 * 120.00178 * 359.97438 * 16 15 14 18 18 C 1.38257 * 119.99815 * 359.97438 * 17 16 15 19 Xx 1.81004 * 119.99927 * 179.97438 * 18 17 16 20 19 F 9.70921 * 134.97735 * 357.38244 * 3 1 2 21 20 F 1.60995 * 90.00022 * 315.00243 * 19 18 17 22 21 F 1.61003 * 89.99775 * 135.00218 * 19 18 17 23 22 F 1.60999 * 89.99966 * 45.00375 * 19 18 17 24 23 F 1.60999 * 90.00034 * 225.00375 * 19 18 17 25 24 C 1.38217 * 120.00075 * 359.81824 * 18 17 16 26 25 H 1.09007 * 109.47300 * 59.99826 * 1 2 3 27 26 H 1.08998 * 109.47546 * 179.97438 * 1 2 3 28 27 H 1.08998 * 109.47375 * 299.99346 * 1 2 3 29 28 H 1.08997 * 109.47373 * 120.00361 * 2 1 3 30 29 H 1.09000 * 109.46993 * 240.00284 * 2 1 3 31 30 H 1.08999 * 109.47554 * 305.56554 * 3 2 1 32 31 H 1.09009 * 109.46813 * 65.56205 * 3 2 1 33 32 H 1.08996 * 109.47765 * 305.24959 * 6 4 3 34 33 H 1.09004 * 109.47135 * 65.25538 * 6 4 3 35 34 H 0.96999 * 120.00207 * 282.23038 * 10 4 3 36 35 H 1.07998 * 119.99766 * 359.97438 * 15 14 11 37 36 H 1.07997 * 119.99803 * 179.97438 * 16 15 14 38 37 H 1.08000 * 120.00039 * 179.97438 * 17 16 15 39 38 H 1.08000 * 119.99526 * 180.02562 * 25 18 17 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 1.5299 0.0000 0.0000 3 6 2.0399 1.4425 0.0000 4 6 3.5635 1.4447 -0.1397 5 1 3.8483 0.8720 -1.0223 6 6 4.0603 2.8846 -0.2840 7 6 5.5436 2.8800 -0.5503 8 8 6.1263 1.8252 -0.7359 9 8 6.1609 3.9310 -0.5802 10 7 4.1640 0.8379 1.0508 11 16 4.7258 -0.7187 0.9929 12 8 5.3200 -0.9783 2.2574 13 8 3.6728 -1.5055 0.4528 14 6 6.0326 -0.7582 -0.1883 15 6 5.7491 -0.9589 -1.5261 16 6 6.7744 -0.9894 -2.4530 17 6 8.0829 -0.8185 -2.0420 18 6 8.3664 -0.6166 -0.7039 19 9 11.6045 -0.1973 0.3137 20 9 10.5325 -1.6287 -1.0938 21 9 9.6276 0.8416 0.7628 22 9 10.3331 0.6199 -1.3907 23 9 9.8271 -1.4070 1.0596 24 6 7.3410 -0.5819 0.2222 25 1 -0.3634 0.5139 -0.8900 26 1 -0.3634 -1.0276 -0.0005 27 1 -0.3634 0.5137 0.8900 28 1 1.8933 -0.5139 0.8899 29 1 1.8932 -0.5138 -0.8900 30 1 1.5975 1.9843 -0.8359 31 1 1.7602 1.9267 0.9357 32 1 3.5436 3.3658 -1.1143 33 1 3.8582 3.4326 0.6363 34 1 4.2326 1.3480 1.8730 35 1 4.7266 -1.0920 -1.8473 36 1 6.5529 -1.1466 -3.4982 37 1 8.8839 -0.8427 -2.7660 38 1 7.5625 -0.4238 1.2673 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 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 REAL300008143599.mol2 39 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 19:49:06 Heat of formation + Delta-G solvation = 156.017023 kcal Electronic energy + Delta-G solvation = -35887.100869 eV Core-core repulsion = 30058.119854 eV Total energy + Delta-G solvation = -5828.981015 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 364.083 amu Computer time = 43.47 seconds Orbital eigenvalues (eV) -44.40239 -44.26296 -44.20871 -44.11868 -43.57479 -40.86890 -39.72938 -38.56766 -37.64050 -37.07897 -34.56850 -34.00193 -33.07096 -32.40951 -31.10317 -27.75894 -24.98401 -24.00336 -23.19796 -21.79688 -20.76472 -19.74799 -19.16211 -18.63259 -17.62352 -17.51463 -16.93820 -16.21164 -16.08420 -15.65773 -15.60929 -15.54684 -15.27826 -15.27122 -15.01509 -14.95562 -14.78546 -14.41588 -14.27646 -14.23961 -14.18844 -14.03124 -13.92610 -13.91499 -13.87729 -13.74820 -13.65619 -13.63748 -13.52439 -13.35980 -13.21699 -12.64354 -12.47867 -12.35790 -12.32140 -12.17533 -11.96557 -11.94841 -11.45758 -11.42302 -11.24062 -11.08899 -10.73132 -10.48065 -9.88561 -9.83953 -9.17438 -5.28843 -4.83451 -3.18585 -0.96264 -0.66090 -0.53593 1.65841 1.89739 2.57732 2.75665 2.91804 3.28060 3.37796 3.50344 3.52803 3.77361 3.78336 4.14893 4.16185 4.25882 4.30858 4.42596 4.55633 4.57225 4.59117 4.64070 4.79840 4.94746 5.04218 5.04965 5.11253 5.19953 5.24304 5.35973 5.47014 5.65112 5.76007 6.05645 8.39802 8.67812 Molecular weight = 364.08amu Principal moments of inertia in cm(-1) A = 0.014296 B = 0.004380 C = 0.003981 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1958.122688 B = 6391.319280 C = 7031.604394 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.150 4.150 2 C -0.131 4.131 3 C -0.128 4.128 4 C 0.180 3.820 5 H 0.096 0.904 6 C -0.182 4.182 7 C 0.469 3.531 8 O -0.689 6.689 9 O -0.768 6.768 10 N -1.087 6.087 11 S 2.716 3.284 12 O -0.989 6.989 13 O -0.928 6.928 14 C -0.592 4.592 15 C 0.011 3.989 16 C -0.047 4.047 17 C -0.065 4.065 18 C 0.314 3.686 19 F -0.217 7.217 20 F -0.155 7.155 21 F -0.162 7.162 22 F -0.158 7.158 23 F -0.171 7.171 24 C -0.012 4.012 25 H 0.060 0.940 26 H 0.055 0.945 27 H 0.051 0.949 28 H 0.060 0.940 29 H 0.074 0.926 30 H 0.088 0.912 31 H 0.070 0.930 32 H 0.087 0.913 33 H 0.067 0.933 34 H 0.421 0.579 35 H 0.213 0.787 36 H 0.241 0.759 37 H 0.198 0.802 38 H 0.159 0.841 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -14.733 -11.406 -6.336 19.679 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 -0.168 4.168 3 C -0.168 4.168 4 C 0.073 3.927 5 H 0.114 0.886 6 C -0.222 4.222 7 C 0.308 3.692 8 O -0.605 6.605 9 O -0.688 6.688 10 N -0.848 5.848 11 S 2.801 3.199 12 O -0.979 6.979 13 O -0.918 6.918 14 C -0.675 4.675 15 C -0.007 4.007 16 C -0.064 4.064 17 C -0.082 4.082 18 C 0.308 3.692 19 F -0.216 7.216 20 F -0.153 7.153 21 F -0.160 7.160 22 F -0.157 7.157 23 F -0.170 7.170 24 C -0.031 4.031 25 H 0.079 0.921 26 H 0.074 0.926 27 H 0.070 0.930 28 H 0.079 0.921 29 H 0.092 0.908 30 H 0.107 0.893 31 H 0.089 0.911 32 H 0.105 0.895 33 H 0.086 0.914 34 H 0.256 0.744 35 H 0.230 0.770 36 H 0.257 0.743 37 H 0.215 0.785 38 H 0.176 0.824 Dipole moment (debyes) X Y Z Total from point charges -14.662 -12.240 -6.125 20.058 hybrid contribution 2.491 1.546 0.909 3.069 sum -12.171 -10.694 -5.216 17.021 Atomic orbital electron populations 1.21767 0.95347 1.01707 1.01897 1.21734 0.96155 0.95489 1.03461 1.22107 0.92709 0.98322 1.03623 1.20682 0.92552 0.93348 0.86109 0.88644 1.22697 0.99562 0.97413 1.02568 1.19132 0.88863 0.85345 0.75852 1.90484 1.72858 1.36198 1.60945 1.90657 1.72024 1.40587 1.65576 1.55204 1.74557 1.34028 1.20986 1.01530 0.72864 0.73149 0.72377 1.93573 1.78691 1.84686 1.40945 1.93661 1.50511 1.67442 1.80157 1.31558 1.06593 1.13410 1.15913 1.21995 1.04197 0.85388 0.89134 1.22265 0.83515 0.96703 1.03937 1.22499 1.00039 0.95414 0.90255 1.27680 0.37185 1.12920 0.91381 1.99999 1.84749 1.99382 1.37519 1.99915 1.96461 1.88553 1.30391 1.99923 1.72511 1.91503 1.52098 1.99916 1.97450 1.98036 1.20253 1.99920 1.76999 1.96733 1.43343 1.20950 0.86670 0.93016 1.02490 0.92073 0.92635 0.93010 0.92146 0.90758 0.89341 0.91113 0.89497 0.91389 0.74399 0.77009 0.74268 0.78469 0.82355 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 858. 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 -2.36 9.91 71.98 0.71 -1.65 16 2 C -0.13 -2.49 4.37 30.59 0.13 -2.36 16 3 C -0.13 -2.57 4.88 30.59 0.15 -2.42 16 4 C 0.18 4.78 1.83 44.99 0.08 4.87 16 5 H 0.10 2.31 6.43 -2.39 -0.02 2.29 16 6 C -0.18 -6.60 5.43 29.85 0.16 -6.43 16 7 C 0.47 24.52 7.87 71.24 0.56 25.08 16 8 O -0.69 -33.73 12.16 19.03 0.23 -33.50 16 9 O -0.77 -50.59 18.00 19.04 0.34 -50.24 16 10 N -1.09 -30.09 4.38 -169.40 -0.74 -30.84 16 11 S 2.72 74.53 5.55 -56.49 -0.31 74.22 16 12 O -0.99 -33.72 17.21 -128.00 -2.20 -35.92 16 13 O -0.93 -22.36 13.29 -128.00 -1.70 -24.06 16 14 C -0.59 -16.75 3.68 22.27 0.08 -16.67 16 15 C 0.01 0.21 7.95 22.27 0.18 0.39 16 16 C -0.05 -0.74 10.05 22.27 0.22 -0.51 16 17 C -0.06 -1.60 8.62 22.27 0.19 -1.41 16 18 C 0.31 11.27 4.82 22.27 0.11 11.38 16 19 F -0.22 -11.41 16.66 44.97 0.75 -10.66 16 20 F -0.15 -6.34 15.31 44.97 0.69 -5.65 16 21 F -0.16 -8.60 15.31 44.97 0.69 -7.91 16 22 F -0.16 -7.48 15.32 44.97 0.69 -6.79 16 23 F -0.17 -7.89 15.31 44.97 0.69 -7.20 16 24 C -0.01 -0.44 7.13 22.27 0.16 -0.28 16 25 H 0.06 0.83 8.14 -2.38 -0.02 0.81 16 26 H 0.05 0.83 8.14 -2.39 -0.02 0.81 16 27 H 0.05 0.79 8.14 -2.39 -0.02 0.77 16 28 H 0.06 1.30 6.04 -2.39 -0.01 1.29 16 29 H 0.07 1.32 7.71 -2.39 -0.02 1.30 16 30 H 0.09 1.52 8.14 -2.39 -0.02 1.50 16 31 H 0.07 1.36 8.14 -2.38 -0.02 1.35 16 32 H 0.09 2.89 8.14 -2.39 -0.02 2.87 16 33 H 0.07 2.43 8.14 -2.39 -0.02 2.41 16 34 H 0.42 11.19 8.91 -96.75 -0.86 10.33 16 35 H 0.21 2.15 7.48 -2.91 -0.02 2.13 16 36 H 0.24 0.70 8.06 -2.91 -0.02 0.68 16 37 H 0.20 3.99 7.40 -2.91 -0.02 3.96 16 38 H 0.16 6.15 6.89 -2.91 -0.02 6.13 16 Total: -1.00 -90.68 340.96 0.73 -89.95 By element: Atomic # 1 Polarization: 39.75 SS G_CDS: -1.13 Total: 38.62 kcal Atomic # 6 Polarization: 7.25 SS G_CDS: 2.74 Total: 10.00 kcal Atomic # 7 Polarization: -30.09 SS G_CDS: -0.74 Total: -30.84 kcal Atomic # 8 Polarization: -140.39 SS G_CDS: -3.33 Total: -143.72 kcal Atomic # 9 Polarization: -41.72 SS G_CDS: 3.50 Total: -38.22 kcal Atomic # 16 Polarization: 74.53 SS G_CDS: -0.31 Total: 74.22 kcal Total: -90.68 0.73 -89.95 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. REAL300008143599.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 245.966 kcal (2) G-P(sol) polarization free energy of solvation -90.675 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 155.291 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.726 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -89.949 kcal (6) G-S(sol) free energy of system = (1) + (5) 156.017 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 43.48 seconds