Wall clock time and date at job start Thu Jan 16 2020 21:42:33 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 O 1.42905 * 1 3 3 C 1.42897 * 113.99742 * 2 1 4 4 H 1.08998 * 109.47310 * 30.00183 * 3 2 1 5 5 C 1.53007 * 109.47018 * 149.99689 * 3 2 1 6 6 N 1.46499 * 109.47053 * 299.99858 * 5 3 2 7 7 S 1.65598 * 119.99670 * 164.99591 * 6 5 3 8 8 O 1.42100 * 106.40259 * 178.54060 * 7 6 5 9 9 O 1.42100 * 106.40657 * 311.46411 * 7 6 5 10 10 C 1.76206 * 107.21648 * 65.00394 * 7 6 5 11 11 C 1.38237 * 119.99633 * 270.27077 * 10 7 6 12 12 C 1.38240 * 119.99633 * 180.02562 * 11 10 7 13 13 C 1.38234 * 120.00299 * 359.97438 * 12 11 10 14 Xx 1.80994 * 120.00265 * 179.97438 * 13 12 11 15 14 F 9.79253 * 155.46327 * 261.90296 * 3 1 2 16 15 F 1.61001 * 90.00126 * 135.00212 * 14 13 12 17 16 F 1.60995 * 90.00140 * 315.00109 * 14 13 12 18 17 F 1.60996 * 90.00365 * 224.99996 * 14 13 12 19 18 F 1.61003 * 90.00008 * 45.00239 * 14 13 12 20 19 C 1.38236 * 119.99657 * 359.95836 * 13 12 11 21 20 C 1.38233 * 120.00098 * 89.99803 * 10 7 6 22 21 C 1.50701 * 109.47253 * 269.99579 * 3 2 1 23 22 O 1.21921 * 119.99744 * 0.02562 * 22 3 2 24 23 O 1.21923 * 120.00298 * 180.02562 * 22 3 2 25 24 H 1.09001 * 109.47103 * 60.00503 * 1 2 3 26 25 H 1.09004 * 109.47054 * 180.02562 * 1 2 3 27 26 H 1.09000 * 109.47187 * 300.00063 * 1 2 3 28 27 H 1.08998 * 109.46678 * 60.00106 * 5 3 2 29 28 H 1.08996 * 109.46823 * 179.97438 * 5 3 2 30 29 H 0.96997 * 120.00119 * 344.99917 * 6 5 3 31 30 H 1.08000 * 120.00501 * 359.97438 * 11 10 7 32 31 H 1.07995 * 120.00028 * 179.97438 * 12 11 10 33 32 H 1.08000 * 119.99813 * 180.02562 * 20 13 12 34 33 H 1.07998 * 119.99846 * 0.20292 * 21 10 7 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 8 1.4291 0.0000 0.0000 3 6 2.0102 1.3055 0.0000 4 1 1.3450 1.9993 0.5138 5 6 3.3589 1.2633 0.7214 6 7 3.1602 0.8172 2.1026 7 16 4.4558 0.3213 3.0069 8 8 3.9455 -0.0098 4.2911 9 8 5.1819 -0.5949 2.1992 10 6 5.5008 1.7219 3.2328 11 6 6.4993 1.9942 2.3164 12 6 7.3195 3.0928 2.4940 13 6 7.1409 3.9192 3.5875 14 9 9.1693 6.6376 4.0261 15 9 6.9301 6.2600 4.1744 16 9 9.5003 4.4543 3.4663 17 9 8.3803 4.9818 5.3772 18 9 8.0501 5.7326 2.2634 19 6 6.1415 3.6476 4.5032 20 6 5.3185 2.5516 4.3234 21 6 2.2146 1.7644 -1.4208 22 8 1.8920 1.0407 -2.3475 23 8 2.7026 2.8592 -1.6436 24 1 -0.3633 0.5138 -0.8900 25 1 -0.3633 -1.0277 0.0005 26 1 -0.3633 0.5138 0.8900 27 1 4.0241 0.5694 0.2075 28 1 3.8024 2.2590 0.7209 29 1 2.2698 0.8123 2.4873 30 1 6.6391 1.3483 1.4622 31 1 8.0998 3.3053 1.7783 32 1 6.0017 4.2936 5.3573 33 1 4.5377 2.3394 5.0387 RHF calculation, no. of doubly occupied orbitals= 64 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 REAL300017787266.mol2 34 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 21:42:33 Heat of formation + Delta-G solvation = 151.447280 kcal Electronic energy + Delta-G solvation = -31898.093092 eV Core-core repulsion = 26061.306964 eV Total energy + Delta-G solvation = -5836.786128 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 352.051 amu Computer time = 18.93 seconds Orbital eigenvalues (eV) -43.75869 -41.62101 -41.10333 -40.58813 -40.12191 -40.05413 -40.00114 -39.97978 -38.71690 -38.52450 -37.15842 -37.02714 -32.48104 -32.18382 -32.10339 -28.36081 -26.11108 -24.01646 -23.88056 -23.01271 -21.09267 -20.12677 -19.78068 -19.40501 -19.11508 -18.44708 -18.09689 -17.67530 -16.98875 -16.49415 -16.22217 -15.98866 -15.85011 -15.48654 -15.22517 -14.83043 -14.44474 -14.01631 -13.75628 -13.42769 -13.36466 -13.31432 -13.31161 -13.26258 -12.64075 -12.58212 -12.38519 -12.10638 -12.05942 -11.28032 -11.17183 -10.97651 -10.94056 -10.64894 -10.51084 -10.45948 -10.26284 -10.02833 -9.96242 -9.74806 -9.63516 -9.25894 -8.63144 -8.51148 -5.53711 -2.78784 -1.11021 -0.87821 -0.47367 -0.17681 -0.08964 0.29067 0.64450 1.62038 1.90636 2.15660 2.52322 2.58639 3.04601 3.36215 3.40038 3.53571 3.73345 3.78470 3.88712 4.03742 4.05295 4.15251 4.23477 4.31714 4.38449 4.47684 4.66504 4.67623 4.70255 4.70664 5.41559 5.53666 5.76942 Molecular weight = 352.05amu Principal moments of inertia in cm(-1) A = 0.014132 B = 0.003408 C = 0.003004 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1980.906729 B = 8213.163911 C = 9318.627689 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.056 4.056 2 O -0.139 6.139 3 C 0.165 3.835 4 H 0.321 0.679 5 C 0.069 3.931 6 N -1.072 6.072 7 S 2.766 3.234 8 O -0.943 6.943 9 O -0.942 6.942 10 C -0.711 4.711 11 C 0.038 3.962 12 C -0.182 4.182 13 C 0.470 3.530 14 F -0.280 7.280 15 F -0.593 7.593 16 F -0.594 7.594 17 F -0.601 7.601 18 F -0.581 7.581 19 C -0.187 4.187 20 C 0.043 3.957 21 C 0.534 3.466 22 O -0.243 6.243 23 O -0.262 6.262 24 H 0.160 0.840 25 H 0.157 0.843 26 H 0.179 0.821 27 H 0.161 0.839 28 H 0.173 0.827 29 H 0.452 0.548 30 H 0.228 0.772 31 H 0.127 0.873 32 H 0.124 0.876 33 H 0.219 0.781 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -57.057 -40.286 -26.792 74.808 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 -0.146 4.146 2 O -0.035 6.035 3 C 0.084 3.916 4 H 0.334 0.666 5 C -0.056 4.056 6 N -0.843 5.843 7 S 2.847 3.153 8 O -0.933 6.933 9 O -0.931 6.931 10 C -0.790 4.790 11 C 0.020 3.980 12 C -0.201 4.201 13 C 0.459 3.541 14 F -0.280 7.280 15 F -0.591 7.591 16 F -0.592 7.592 17 F -0.597 7.597 18 F -0.579 7.579 19 C -0.206 4.206 20 C 0.025 3.975 21 C 0.338 3.662 22 O -0.145 6.145 23 O -0.159 6.159 24 H 0.176 0.824 25 H 0.175 0.825 26 H 0.196 0.804 27 H 0.178 0.822 28 H 0.189 0.811 29 H 0.294 0.706 30 H 0.244 0.756 31 H 0.145 0.855 32 H 0.142 0.858 33 H 0.236 0.764 Dipole moment (debyes) X Y Z Total from point charges -56.567 -41.199 -27.042 75.023 hybrid contribution 1.895 3.115 0.456 3.674 sum -54.672 -38.084 -26.586 71.737 Atomic orbital electron populations 1.25810 0.69485 1.12398 1.06939 1.88290 1.31121 1.28820 1.55229 1.29527 1.04290 0.89934 0.67838 0.66554 1.22949 0.92544 1.09531 0.80598 1.55354 1.25777 1.84408 1.18785 1.00518 0.71742 0.70417 0.72606 1.93655 1.78975 1.80964 1.39688 1.93637 1.72319 1.57264 1.69917 1.31757 1.18247 1.24627 1.04376 1.21362 0.88004 0.89317 0.99283 1.21830 1.04524 0.95572 0.98159 1.25751 0.74652 0.60063 0.93597 1.99917 1.75018 1.73329 1.79750 1.99895 1.72208 1.93111 1.93864 1.99893 1.88804 1.86343 1.84132 1.99884 1.96899 1.98699 1.64184 1.99873 1.93981 1.93526 1.70490 1.21910 0.95797 1.01698 1.01187 1.21292 0.94738 0.85577 0.95917 1.22590 0.76260 0.85612 0.81751 1.91494 1.64060 1.57665 1.01283 1.91634 1.54954 1.25163 1.44183 0.82390 0.82477 0.80421 0.82181 0.81060 0.70610 0.75578 0.85511 0.85800 0.76401 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 202. 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 -0.06 2.22 10.78 113.37 1.22 3.44 16 2 O -0.14 4.67 9.75 -130.00 -1.27 3.40 16 3 C 0.16 -5.35 2.69 29.85 0.08 -5.27 16 4 H 0.32 -14.91 7.79 -2.39 -0.02 -14.93 16 5 C 0.07 -1.50 5.83 86.38 0.50 -1.00 16 6 N -1.07 17.96 5.86 -187.49 -1.10 16.86 16 7 S 2.77 7.56 5.74 -56.49 -0.32 7.24 16 8 O -0.94 -8.12 17.28 -128.00 -2.21 -10.33 16 9 O -0.94 -6.29 16.76 -128.00 -2.15 -8.43 16 10 C -0.71 -14.62 5.95 22.27 0.13 -14.49 16 11 C 0.04 1.10 9.52 22.27 0.21 1.31 16 12 C -0.18 -10.38 8.62 22.27 0.19 -10.18 16 13 C 0.47 35.59 4.82 22.27 0.11 35.69 16 14 F -0.28 -33.85 16.66 44.97 0.75 -33.10 16 15 F -0.59 -65.17 15.31 44.97 0.69 -64.49 16 16 F -0.59 -66.65 15.32 44.97 0.69 -65.96 16 17 F -0.60 -67.92 15.32 44.97 0.69 -67.23 16 18 F -0.58 -63.31 15.31 44.97 0.69 -62.62 16 19 C -0.19 -10.96 8.62 22.27 0.19 -10.77 16 20 C 0.04 1.33 9.52 22.27 0.21 1.54 16 21 C 0.53 -12.19 7.42 71.24 0.53 -11.66 16 22 O -0.24 4.44 17.37 25.17 0.44 4.88 16 23 O -0.26 3.34 17.83 19.05 0.34 3.68 16 24 H 0.16 -6.64 8.14 -2.39 -0.02 -6.66 16 25 H 0.16 -5.97 8.14 -2.38 -0.02 -5.99 16 26 H 0.18 -8.25 8.08 -2.39 -0.02 -8.27 16 27 H 0.16 -3.63 7.75 -2.39 -0.02 -3.65 16 28 H 0.17 -3.56 8.08 -2.39 -0.02 -3.58 16 29 H 0.45 -12.13 8.65 -96.75 -0.84 -12.97 16 30 H 0.23 2.99 7.62 -2.91 -0.02 2.96 16 31 H 0.13 8.26 7.40 -2.91 -0.02 8.24 16 32 H 0.12 8.37 7.40 -2.91 -0.02 8.35 16 33 H 0.22 3.80 7.62 -2.91 -0.02 3.78 16 Total: -1.00 -319.76 328.95 -0.42 -320.19 By element: Atomic # 1 Polarization: -31.66 SS G_CDS: -1.04 Total: -32.70 kcal Atomic # 6 Polarization: -14.76 SS G_CDS: 3.38 Total: -11.38 kcal Atomic # 7 Polarization: 17.96 SS G_CDS: -1.10 Total: 16.86 kcal Atomic # 8 Polarization: -1.96 SS G_CDS: -4.85 Total: -6.81 kcal Atomic # 9 Polarization: -296.90 SS G_CDS: 3.50 Total: -293.40 kcal Atomic # 16 Polarization: 7.56 SS G_CDS: -0.32 Total: 7.24 kcal Total: -319.76 -0.42 -320.19 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. REAL300017787266.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 471.635 kcal (2) G-P(sol) polarization free energy of solvation -319.763 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 151.872 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -0.425 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -320.187 kcal (6) G-S(sol) free energy of system = (1) + (5) 151.447 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 18.93 seconds