Wall clock time and date at job start Mon Jan 13 2020 18:53:15 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 1.08995 * 109.87793 * 150.69916 * 4 2 1 6 6 C 1.54326 * 109.88239 * 271.71540 * 4 2 1 7 7 C 1.55159 * 102.94332 * 141.60557 * 6 4 2 8 8 C 1.54905 * 101.58339 * 324.50203 * 7 6 4 9 9 N 1.47026 * 109.88415 * 29.67899 * 4 2 1 10 10 S 1.65603 * 125.81702 * 61.53274 * 9 4 2 11 11 O 1.42101 * 106.40324 * 23.70346 * 10 9 4 12 12 O 1.42102 * 106.40149 * 156.61963 * 10 9 4 13 13 C 1.76198 * 107.21811 * 270.15731 * 10 9 4 14 14 C 1.38212 * 120.00075 * 270.27426 * 13 10 9 15 15 C 1.38254 * 119.99744 * 180.02562 * 14 13 10 16 16 C 1.38221 * 120.00080 * 359.97438 * 15 14 13 17 17 C 1.38253 * 120.00047 * 359.97438 * 16 15 14 18 Xx 1.81002 * 119.99754 * 179.97438 * 17 16 15 19 18 F 6.03433 * 53.94287 * 322.70229 * 2 1 3 20 19 F 1.60996 * 90.00058 * 315.00291 * 18 17 16 21 20 F 1.61002 * 89.99548 * 135.00053 * 18 17 16 22 21 F 1.61002 * 89.99881 * 45.00498 * 18 17 16 23 22 F 1.61002 * 89.99711 * 225.00035 * 18 17 16 24 23 C 1.38214 * 119.99932 * 359.81813 * 17 16 15 25 24 H 1.08994 * 110.72175 * 259.97549 * 6 4 2 26 25 H 1.09001 * 110.71921 * 23.24497 * 6 4 2 27 26 H 1.08998 * 110.99964 * 82.58034 * 7 6 4 28 27 H 1.08999 * 111.00368 * 206.42204 * 7 6 4 29 28 H 1.08996 * 110.37014 * 155.84919 * 8 7 6 30 29 H 1.08999 * 110.36498 * 278.16966 * 8 7 6 31 30 H 1.08000 * 119.99893 * 359.97438 * 14 13 10 32 31 H 1.07997 * 119.99877 * 179.97438 * 15 14 13 33 32 H 1.08007 * 119.99577 * 179.97438 * 16 15 14 34 33 H 1.07996 * 119.99978 * 179.97438 * 24 17 16 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 2.9322 -1.1813 -0.4961 6 6 2.1977 -1.7744 1.4590 7 6 2.0032 -3.3107 1.3619 8 6 0.8839 -3.4157 0.2962 9 7 1.1826 -2.3419 -0.6736 10 16 0.7032 -2.3118 -2.2584 11 8 1.6153 -1.4596 -2.9374 12 8 0.4750 -3.6631 -2.6343 13 6 -0.8641 -1.5085 -2.3140 14 6 -2.0246 -2.2480 -2.1850 15 6 -3.2543 -1.6178 -2.2291 16 6 -3.3231 -0.2481 -2.4017 17 6 -2.1622 0.4917 -2.5297 18 9 -2.3325 3.8807 -2.9561 19 9 -3.4215 2.0887 -3.8458 20 9 -1.0834 2.4816 -1.6670 21 9 -3.3565 2.3773 -1.5882 22 9 -1.1483 2.1930 -3.9246 23 6 -0.9327 -0.1378 -2.4813 24 1 3.2078 -1.5336 1.7901 25 1 1.4568 -1.3333 2.1258 26 1 2.9156 -3.7990 1.0198 27 1 1.6747 -3.7239 2.3155 28 1 0.9174 -4.3884 -0.1946 29 1 -0.0921 -3.2543 0.7539 30 1 -1.9708 -3.3183 -2.0505 31 1 -4.1611 -2.1956 -2.1287 32 1 -4.2839 0.2442 -2.4366 33 1 -0.0259 0.4400 -2.5817 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. CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300008020256.mol2 34 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 18:53:15 Heat of formation + Delta-G solvation = 201.829203 kcal Electronic energy + Delta-G solvation = -33366.909126 eV Core-core repulsion = 27722.763774 eV Total energy + Delta-G solvation = -5644.145352 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 348.051 amu Computer time = 8.08 seconds Orbital eigenvalues (eV) -43.66241 -41.60661 -40.78657 -40.60277 -40.23232 -40.20302 -40.05111 -40.01481 -39.40858 -38.61355 -37.98771 -33.40846 -32.97604 -32.05948 -31.92979 -25.77897 -24.84977 -23.88709 -23.46610 -23.09864 -21.28459 -20.04146 -19.71744 -19.08065 -18.63338 -18.27431 -17.90488 -17.52285 -17.10861 -16.31531 -15.93092 -15.48486 -15.19330 -14.72513 -14.48596 -14.29297 -14.19883 -14.06741 -14.05247 -13.81576 -13.63650 -13.61103 -13.32961 -12.70656 -12.58908 -12.34908 -12.13127 -12.05685 -11.51039 -11.35795 -11.05836 -11.03578 -10.83582 -10.73173 -10.54467 -10.37602 -10.17262 -9.99946 -9.77793 -9.64080 -9.27562 -8.70951 -8.55909 -5.43115 -2.84042 -2.26570 -1.10064 -0.87698 -0.20217 -0.10028 0.35153 0.70133 1.36608 1.65143 1.96906 2.13460 2.51439 2.74799 3.08302 3.28588 3.38182 3.47666 3.55241 3.67663 3.78595 3.97774 4.01155 4.26120 4.29921 4.44261 4.45805 4.52124 4.72020 4.75748 4.78554 5.06485 5.19122 5.24745 5.30489 Molecular weight = 348.05amu Principal moments of inertia in cm(-1) A = 0.014863 B = 0.005638 C = 0.004914 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1883.476615 B = 4965.089025 C = 5696.548738 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.303 6.303 2 C 0.512 3.488 3 O -0.325 6.325 4 C 0.175 3.825 5 H 0.329 0.671 6 C -0.134 4.134 7 C -0.103 4.103 8 C 0.018 3.982 9 N -0.730 5.730 10 S 2.684 3.316 11 O -0.916 6.916 12 O -0.842 6.842 13 C -0.672 4.672 14 C -0.001 4.001 15 C -0.074 4.074 16 C -0.101 4.101 17 C 0.396 3.604 18 F -0.292 7.292 19 F -0.607 7.607 20 F -0.557 7.557 21 F -0.576 7.576 22 F -0.606 7.606 23 C -0.045 4.045 24 H 0.197 0.803 25 H 0.143 0.857 26 H 0.142 0.858 27 H 0.163 0.837 28 H 0.206 0.794 29 H 0.190 0.810 30 H 0.256 0.744 31 H 0.228 0.772 32 H 0.122 0.878 33 H 0.125 0.875 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 26.810 -50.100 25.709 62.368 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 -0.191 6.191 2 C 0.317 3.683 3 O -0.211 6.211 4 C 0.041 3.959 5 H 0.342 0.658 6 C -0.172 4.172 7 C -0.141 4.141 8 C -0.099 4.099 9 N -0.571 5.571 10 S 2.773 3.227 11 O -0.906 6.906 12 O -0.832 6.832 13 C -0.756 4.756 14 C -0.019 4.019 15 C -0.092 4.092 16 C -0.120 4.120 17 C 0.385 3.615 18 F -0.292 7.292 19 F -0.604 7.604 20 F -0.552 7.552 21 F -0.573 7.573 22 F -0.604 7.604 23 C -0.065 4.065 24 H 0.214 0.786 25 H 0.160 0.840 26 H 0.160 0.840 27 H 0.180 0.820 28 H 0.222 0.778 29 H 0.206 0.794 30 H 0.272 0.728 31 H 0.245 0.755 32 H 0.140 0.860 33 H 0.143 0.857 Dipole moment (debyes) X Y Z Total from point charges 26.801 -49.705 24.879 61.707 hybrid contribution -1.612 4.232 -0.919 4.621 sum 25.189 -45.472 23.960 57.239 Atomic orbital electron populations 1.91560 1.10157 1.51809 1.65534 1.22549 0.86481 0.84513 0.74771 1.91421 1.64501 1.03566 1.61633 1.29215 0.86326 0.72140 1.08219 0.65823 1.24316 1.10572 0.98691 0.83644 1.23605 0.98966 0.90221 1.01320 1.25378 1.05649 0.88683 0.90182 1.62996 1.40440 1.21444 1.32197 1.03531 0.72762 0.74652 0.71769 1.93805 1.61472 1.68671 1.66651 1.93781 1.84747 1.29304 1.75375 1.30827 1.24016 0.98042 1.22683 1.22009 0.87523 1.03261 0.89061 1.22065 1.03391 0.86005 0.97745 1.22355 0.98243 0.95668 0.95700 1.24983 0.95422 0.43767 0.97304 1.99920 1.93914 1.37772 1.97621 1.99877 1.84619 1.83618 1.92285 1.99877 1.78951 1.91948 1.84471 1.99891 1.70951 1.91972 1.94524 1.99899 1.97350 1.88620 1.74517 1.20764 0.97126 0.93150 0.95435 0.78620 0.83955 0.83963 0.81973 0.77796 0.79405 0.72841 0.75537 0.85987 0.85736 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 171. 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 -0.30 -8.62 14.06 19.05 0.27 -8.36 16 2 C 0.51 7.99 6.77 71.23 0.48 8.48 16 3 O -0.33 -8.67 18.00 19.04 0.34 -8.32 16 4 C 0.17 -1.70 3.31 44.59 0.15 -1.55 16 5 H 0.33 -6.63 8.14 -2.39 -0.02 -6.65 16 6 C -0.13 3.08 6.47 31.78 0.21 3.29 16 7 C -0.10 3.04 7.08 31.99 0.23 3.27 16 8 C 0.02 -0.44 7.11 86.79 0.62 0.18 16 9 N -0.73 6.77 3.10 -487.39 -1.51 5.26 16 10 S 2.68 20.14 5.63 -56.49 -0.32 19.82 16 11 O -0.92 -17.16 16.88 -128.00 -2.16 -19.32 16 12 O -0.84 -1.54 16.62 -128.00 -2.13 -3.66 16 13 C -0.67 -17.47 5.12 22.27 0.11 -17.36 16 14 C 0.00 -0.01 9.52 22.27 0.21 0.20 16 15 C -0.07 -2.07 10.05 22.27 0.22 -1.85 16 16 C -0.10 -5.74 8.62 22.27 0.19 -5.55 16 17 C 0.40 29.01 4.82 22.27 0.11 29.12 16 18 F -0.29 -34.95 16.66 44.97 0.75 -34.20 16 19 F -0.61 -67.76 15.32 44.97 0.69 -67.07 16 20 F -0.56 -57.99 15.30 44.97 0.69 -57.30 16 21 F -0.58 -62.38 15.31 44.97 0.69 -61.69 16 22 F -0.61 -66.65 15.32 44.97 0.69 -65.97 16 23 C -0.05 -2.42 5.62 22.27 0.13 -2.29 16 24 H 0.20 -5.79 8.14 -2.39 -0.02 -5.81 16 25 H 0.14 -2.91 7.84 -2.39 -0.02 -2.93 16 26 H 0.14 -4.80 8.14 -2.39 -0.02 -4.82 16 27 H 0.16 -5.33 8.14 -2.39 -0.02 -5.35 16 28 H 0.21 -6.08 7.78 -2.39 -0.02 -6.10 16 29 H 0.19 -5.04 8.14 -2.39 -0.02 -5.06 16 30 H 0.26 -0.91 7.62 -2.91 -0.02 -0.93 16 31 H 0.23 3.06 8.06 -2.91 -0.02 3.04 16 32 H 0.12 8.08 7.40 -2.91 -0.02 8.05 16 33 H 0.12 7.65 6.95 -2.91 -0.02 7.63 16 Total: -1.00 -304.21 313.05 0.43 -303.78 By element: Atomic # 1 Polarization: -18.71 SS G_CDS: -0.22 Total: -18.93 kcal Atomic # 6 Polarization: 13.29 SS G_CDS: 2.65 Total: 15.94 kcal Atomic # 7 Polarization: 6.77 SS G_CDS: -1.51 Total: 5.26 kcal Atomic # 8 Polarization: -35.98 SS G_CDS: -3.68 Total: -39.66 kcal Atomic # 9 Polarization: -289.72 SS G_CDS: 3.50 Total: -286.22 kcal Atomic # 16 Polarization: 20.14 SS G_CDS: -0.32 Total: 19.82 kcal Total: -304.21 0.43 -303.78 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. REAL300008020256.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 505.607 kcal (2) G-P(sol) polarization free energy of solvation -304.209 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 201.398 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.431 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -303.778 kcal (6) G-S(sol) free energy of system = (1) + (5) 201.829 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 8.08 seconds