Wall clock time and date at job start Mon Jan 13 2020 20:43:06 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 O 2 2 C 1.22383 * 1 3 3 O 1.22368 * 119.99974 * 2 1 4 4 C 1.46699 * 119.99764 * 179.73195 * 2 1 3 5 5 C 1.31832 * 118.33474 * 0.26682 * 4 2 1 6 6 C 1.50000 * 124.28389 * 180.80547 * 5 4 2 7 7 C 1.53078 * 110.40882 * 340.98577 * 6 5 4 8 8 N 1.47299 * 107.98411 * 45.76650 * 7 6 5 9 9 S 1.65605 * 121.31598 * 117.52763 * 8 7 6 10 10 O 1.42101 * 106.40044 * 203.53952 * 9 8 7 11 11 O 1.42100 * 106.40073 * 336.46090 * 9 8 7 12 12 C 1.76201 * 107.21570 * 89.99880 * 9 8 7 13 13 C 1.38231 * 120.00473 * 270.27232 * 12 9 8 14 14 C 1.38231 * 120.00355 * 180.02562 * 13 12 9 15 15 C 1.38228 * 120.00222 * 359.97427 * 14 13 12 16 Xx 1.81001 * 120.00393 * 179.97438 * 15 14 13 17 16 F 9.05499 * 123.51622 * 339.73520 * 7 1 2 18 17 F 1.61001 * 90.00044 * 134.99954 * 16 15 14 19 18 F 1.61002 * 89.99831 * 315.00557 * 16 15 14 20 19 F 1.60996 * 90.00281 * 225.00064 * 16 15 14 21 20 F 1.61007 * 89.99610 * 45.00344 * 16 15 14 22 21 C 1.38243 * 119.99796 * 359.96085 * 15 14 13 23 22 C 1.38233 * 119.99856 * 359.85293 * 22 15 14 24 23 C 1.47083 * 117.23616 * 297.35254 * 8 7 6 25 24 H 1.08003 * 117.85464 * 0.77760 * 5 4 2 26 25 H 1.09002 * 109.31529 * 101.27802 * 6 5 4 27 26 H 1.09000 * 109.30838 * 220.70010 * 6 5 4 28 27 H 1.08998 * 109.75903 * 165.39229 * 7 6 5 29 28 H 1.09004 * 109.75869 * 286.14767 * 7 6 5 30 29 H 1.08008 * 119.99794 * 359.97438 * 13 12 9 31 30 H 1.08004 * 119.99778 * 179.97438 * 14 13 12 32 31 H 1.08002 * 120.00024 * 180.02562 * 22 15 14 33 32 H 1.07999 * 119.99865 * 179.97438 * 23 22 15 34 33 H 1.08992 * 109.52717 * 283.47756 * 24 8 7 35 34 H 1.08994 * 109.52364 * 163.27726 * 24 8 7 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 1.2238 0.0000 0.0000 3 8 1.8357 1.0597 0.0000 4 6 1.9573 -1.2705 0.0059 5 6 1.2652 -2.3925 0.0058 6 6 1.8763 -3.7622 0.0289 7 6 3.3398 -3.7013 -0.4158 8 7 3.9809 -2.5741 0.2828 9 16 5.2385 -2.8153 1.3329 10 8 5.2492 -1.6971 2.2097 11 8 5.1306 -4.1577 1.7864 12 6 6.7266 -2.7255 0.3937 13 6 7.2506 -3.8677 -0.1821 14 6 8.4184 -3.7973 -0.9184 15 6 9.0619 -2.5846 -1.0794 16 9 11.9505 -2.4103 -2.9020 17 9 10.0418 -1.1762 -2.7895 18 9 11.1409 -3.8090 -1.2965 19 9 11.2542 -1.5692 -0.9028 20 9 9.9285 -3.4159 -3.1833 21 6 8.5373 -1.4421 -0.5047 22 6 7.3674 -1.5118 0.2284 23 6 3.4602 -1.2267 0.0057 24 1 0.1877 -2.3208 -0.0117 25 1 1.8233 -4.1636 1.0409 26 1 1.3217 -4.4157 -0.6445 27 1 3.8435 -4.6318 -0.1538 28 1 3.3913 -3.5444 -1.4932 29 1 6.7480 -4.8154 -0.0560 30 1 8.8279 -4.6899 -1.3680 31 1 9.0398 -0.4945 -0.6308 32 1 6.9577 -0.6193 0.6778 33 1 3.8206 -0.8896 -0.9662 34 1 3.7998 -0.5387 0.7798 RHF calculation, no. of doubly occupied orbitals= 65 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300008322758.mol2 35 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 20:43:06 Heat of formation + Delta-G solvation = 190.017659 kcal Electronic energy + Delta-G solvation = -32717.233821 eV Core-core repulsion = 26944.350141 eV Total energy + Delta-G solvation = -5772.883680 eV No. of doubly occupied orbitals = 65 Molecular weight (most abundant/longest-lived isotopes) = 360.051 amu Computer time = 28.57 seconds Orbital eigenvalues (eV) -44.40891 -44.29222 -44.18290 -44.11678 -43.64188 -41.18845 -40.23949 -38.64984 -38.47147 -37.15762 -34.98454 -33.38329 -33.14310 -32.87791 -31.99908 -25.86156 -25.15044 -24.70939 -24.48409 -21.96177 -20.51173 -19.43120 -18.67376 -18.26570 -17.65841 -16.89520 -16.76515 -16.56478 -16.39849 -15.93398 -15.86392 -15.49276 -15.47759 -15.37274 -15.16469 -14.86816 -14.78757 -14.53463 -14.42766 -14.35538 -14.22339 -14.18501 -14.01951 -13.93010 -13.83430 -13.72720 -13.63362 -13.48780 -13.41412 -13.33818 -13.11370 -13.08418 -12.58299 -12.45042 -12.29489 -11.92004 -11.78176 -11.57149 -11.38527 -11.00210 -10.36757 -10.28165 -10.24867 -9.77285 -9.64055 -5.29631 -4.83986 -3.43171 -1.43416 -0.96014 -0.67481 0.93316 1.30271 1.76790 2.46465 2.48401 2.70102 2.76260 3.34653 3.39650 3.50225 3.63694 3.78492 3.93894 3.96946 4.05248 4.18345 4.25890 4.27672 4.42808 4.56563 4.57192 4.68263 4.68806 4.70732 4.86059 5.12787 5.20122 5.42058 5.64693 6.07262 7.97547 8.30467 Molecular weight = 360.05amu Principal moments of inertia in cm(-1) A = 0.016191 B = 0.003063 C = 0.002895 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1728.904742 B = 9138.642907 C = 9669.215514 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.739 6.739 2 C 0.491 3.509 3 O -0.731 6.731 4 C -0.226 4.226 5 C -0.100 4.100 6 C -0.103 4.103 7 C 0.109 3.891 8 N -0.993 5.993 9 S 2.712 3.288 10 O -0.968 6.968 11 O -0.940 6.940 12 C -0.670 4.670 13 C 0.061 3.939 14 C -0.122 4.122 15 C 0.388 3.612 16 F -0.203 7.203 17 F -0.164 7.164 18 F -0.160 7.160 19 F -0.167 7.167 20 F -0.158 7.158 21 C -0.129 4.129 22 C 0.047 3.953 23 C 0.186 3.814 24 H 0.087 0.913 25 H 0.092 0.908 26 H 0.119 0.881 27 H 0.138 0.862 28 H 0.100 0.900 29 H 0.235 0.765 30 H 0.215 0.785 31 H 0.203 0.797 32 H 0.209 0.791 33 H 0.094 0.906 34 H 0.089 0.911 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 14.761 -17.317 0.165 22.755 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 -0.658 6.658 2 C 0.332 3.668 3 O -0.649 6.649 4 C -0.230 4.230 5 C -0.119 4.119 6 C -0.141 4.141 7 C -0.015 4.015 8 N -0.832 5.832 9 S 2.801 3.199 10 O -0.958 6.958 11 O -0.931 6.931 12 C -0.754 4.754 13 C 0.043 3.957 14 C -0.140 4.140 15 C 0.382 3.618 16 F -0.203 7.203 17 F -0.163 7.163 18 F -0.159 7.159 19 F -0.165 7.165 20 F -0.156 7.156 21 C -0.147 4.147 22 C 0.029 3.971 23 C 0.061 3.939 24 H 0.105 0.895 25 H 0.110 0.890 26 H 0.137 0.863 27 H 0.156 0.844 28 H 0.118 0.882 29 H 0.251 0.749 30 H 0.231 0.769 31 H 0.220 0.780 32 H 0.225 0.775 33 H 0.112 0.888 34 H 0.107 0.893 Dipole moment (debyes) X Y Z Total from point charges 14.509 -17.119 1.072 22.466 hybrid contribution 1.351 0.960 -1.396 2.167 sum 15.860 -16.159 -0.324 22.644 Atomic orbital electron populations 1.90680 1.19900 1.91531 1.63701 1.17708 0.85866 0.87771 0.75489 1.90670 1.74143 1.37154 1.62961 1.22559 0.97338 0.96729 1.06372 1.22882 0.99474 0.94913 0.94619 1.20971 0.96593 0.92273 1.04228 1.22003 0.92398 0.88527 0.98543 1.57800 1.47289 1.13993 1.64145 1.01619 0.72278 0.73309 0.72724 1.93625 1.86502 1.54129 1.61575 1.93608 1.86012 1.35647 1.77799 1.31866 1.24373 1.00459 1.18678 1.21767 0.87674 1.00142 0.86101 1.22401 0.93256 0.97889 1.00446 1.28094 0.52223 0.97230 0.84206 2.00000 1.75034 1.97643 1.47599 1.99921 1.60034 1.85517 1.70843 1.99921 1.91550 1.84249 1.40130 1.99921 1.90369 1.98677 1.27558 1.99921 1.57325 1.98464 1.59920 1.22216 0.95267 1.00616 0.96626 1.21563 0.86951 0.99200 0.89414 1.19797 0.89551 0.81819 1.02739 0.89515 0.89012 0.86328 0.84381 0.88221 0.74868 0.76885 0.78037 0.77455 0.88773 0.89315 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 627. 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 -0.74 -52.39 16.87 17.49 0.30 -52.09 16 2 C 0.49 31.34 7.95 70.03 0.56 31.90 16 3 O -0.73 -50.41 17.41 17.54 0.31 -50.11 16 4 C -0.23 -10.24 5.87 -18.55 -0.11 -10.35 16 5 C -0.10 -3.74 9.43 24.68 0.23 -3.51 16 6 C -0.10 -2.16 6.28 29.66 0.19 -1.97 16 7 C 0.11 1.58 6.46 86.25 0.56 2.13 16 8 N -0.99 -20.51 3.29 -516.99 -1.70 -22.21 16 9 S 2.71 45.75 5.75 -56.49 -0.32 45.42 16 10 O -0.97 -24.73 15.95 -128.00 -2.04 -26.77 16 11 O -0.94 -15.86 16.03 -128.00 -2.05 -17.92 16 12 C -0.67 -5.90 5.97 22.27 0.13 -5.76 16 13 C 0.06 0.20 9.52 22.27 0.21 0.41 16 14 C -0.12 -0.81 8.62 22.27 0.19 -0.62 16 15 C 0.39 5.47 4.82 22.27 0.11 5.57 16 16 F -0.20 -7.49 16.66 44.97 0.75 -6.75 16 17 F -0.16 -4.74 15.31 44.97 0.69 -4.05 16 18 F -0.16 -4.22 15.32 44.97 0.69 -3.53 16 19 F -0.17 -4.71 15.32 44.97 0.69 -4.02 16 20 F -0.16 -4.20 15.31 44.97 0.69 -3.51 16 21 C -0.13 -1.38 8.62 22.27 0.19 -1.18 16 22 C 0.05 0.42 9.52 22.27 0.21 0.63 16 23 C 0.19 6.10 6.00 85.42 0.51 6.61 16 24 H 0.09 3.79 7.17 -2.91 -0.02 3.77 16 25 H 0.09 1.79 8.14 -2.39 -0.02 1.77 16 26 H 0.12 1.75 8.14 -2.39 -0.02 1.73 16 27 H 0.14 0.79 7.12 -2.39 -0.02 0.77 16 28 H 0.10 1.10 8.14 -2.38 -0.02 1.08 16 29 H 0.24 -1.09 7.62 -2.91 -0.02 -1.11 16 30 H 0.21 0.63 7.40 -2.91 -0.02 0.61 16 31 H 0.20 1.86 7.40 -2.91 -0.02 1.83 16 32 H 0.21 1.41 7.61 -2.91 -0.02 1.38 16 33 H 0.09 2.74 8.14 -2.39 -0.02 2.72 16 34 H 0.09 3.22 6.95 -2.39 -0.02 3.20 16 Total: -1.00 -104.67 326.12 0.75 -103.91 By element: Atomic # 1 Polarization: 17.98 SS G_CDS: -0.22 Total: 17.76 kcal Atomic # 6 Polarization: 20.88 SS G_CDS: 2.98 Total: 23.87 kcal Atomic # 7 Polarization: -20.51 SS G_CDS: -1.70 Total: -22.21 kcal Atomic # 8 Polarization: -143.40 SS G_CDS: -3.49 Total: -146.89 kcal Atomic # 9 Polarization: -25.37 SS G_CDS: 3.50 Total: -21.86 kcal Atomic # 16 Polarization: 45.75 SS G_CDS: -0.32 Total: 45.42 kcal Total: -104.67 0.75 -103.91 kcal The number of atoms in the molecule is 34 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. REAL300008322758.mol2 35 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 293.932 kcal (2) G-P(sol) polarization free energy of solvation -104.667 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 189.265 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.753 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -103.915 kcal (6) G-S(sol) free energy of system = (1) + (5) 190.018 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 28.57 seconds