Wall clock time and date at job start Mon Jan 13 2020 22:27:04 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 1.53008 * 1 3 3 C 1.54319 * 109.88460 * 2 1 4 4 C 1.50709 * 110.72010 * 338.86742 * 3 2 1 5 5 O 1.21914 * 120.00309 * 84.59750 * 4 3 2 6 6 O 1.21923 * 119.99394 * 264.59972 * 4 3 2 7 7 C 1.55157 * 102.94243 * 97.22537 * 3 2 1 8 8 C 1.54915 * 101.57990 * 35.50136 * 7 3 2 9 9 N 1.47019 * 109.88235 * 117.81229 * 2 1 3 10 10 S 1.65600 * 125.64747 * 59.50125 * 9 2 1 11 11 O 1.42102 * 106.40408 * 23.53942 * 10 9 2 12 12 O 1.42101 * 106.40190 * 156.45918 * 10 9 2 13 13 C 1.76199 * 107.21752 * 269.99576 * 10 9 2 14 14 C 1.38236 * 120.00156 * 270.27665 * 13 10 9 15 15 C 1.38238 * 119.99862 * 180.02562 * 14 13 10 16 16 C 1.38239 * 119.99883 * 359.97438 * 15 14 13 17 Xx 1.81001 * 119.99747 * 179.97438 * 16 15 14 18 17 F 9.09490 * 45.18417 * 108.48731 * 2 1 3 19 18 F 1.61000 * 89.99737 * 134.99734 * 17 16 15 20 19 F 1.60996 * 89.99887 * 315.00039 * 17 16 15 21 20 F 1.60994 * 89.99772 * 224.99914 * 17 16 15 22 21 F 1.61003 * 89.99852 * 45.00053 * 17 16 15 23 22 C 1.38227 * 119.99879 * 359.95781 * 16 15 14 24 23 C 1.38234 * 119.99494 * 90.00343 * 13 10 9 25 24 H 1.08996 * 109.46649 * 298.47036 * 1 2 3 26 25 H 1.09002 * 109.47137 * 58.46684 * 1 2 3 27 26 H 1.08991 * 109.46969 * 178.47220 * 1 2 3 28 27 H 1.09004 * 109.86742 * 238.82594 * 2 1 3 29 28 H 1.08990 * 110.72300 * 215.76851 * 3 2 1 30 29 H 1.08996 * 111.00846 * 153.57589 * 7 3 2 31 30 H 1.09001 * 111.00651 * 277.42997 * 7 3 2 32 31 H 1.09006 * 110.36019 * 81.82789 * 8 7 3 33 32 H 1.08996 * 110.37022 * 204.15099 * 8 7 3 34 33 H 1.07998 * 119.99812 * 359.97413 * 14 13 10 35 34 H 1.08000 * 119.99972 * 179.97438 * 15 14 13 36 35 H 1.08010 * 119.99837 * 180.02562 * 23 16 15 37 36 H 1.08000 * 120.00621 * 0.20899 * 24 13 10 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 2.0550 1.4512 0.0000 4 6 0.9999 2.3998 -0.5082 5 8 0.1543 2.8362 0.2539 6 8 0.9921 2.7308 -1.6816 7 6 2.3520 1.7133 1.5001 8 6 2.8569 0.3243 1.9645 9 7 2.0301 -0.6451 1.2228 10 16 1.7160 -2.2025 1.6900 11 8 1.3881 -2.9180 0.5069 12 8 2.7741 -2.5817 2.5595 13 6 0.2535 -2.1675 2.6720 14 6 0.3433 -1.9871 4.0396 15 6 -0.8042 -1.9602 4.8100 16 6 -2.0415 -2.1133 4.2128 17 9 -4.8803 -2.0458 6.1188 18 9 -4.2451 -1.1097 4.1442 19 9 -2.8425 -3.0479 6.2991 20 9 -4.1045 -3.3641 4.4306 21 9 -2.9831 -0.7935 6.0127 22 6 -2.1313 -2.2924 2.8451 23 6 -0.9841 -2.3150 2.0740 24 1 -0.3632 0.4899 0.9034 25 1 -0.3633 0.5375 -0.8759 26 1 -0.3633 -1.0272 -0.0274 27 1 1.9005 -0.5307 -0.8771 28 1 2.9639 1.5325 -0.5958 29 1 3.1271 2.4703 1.6185 30 1 1.4453 1.9979 2.0341 31 1 3.9093 0.1986 1.7096 32 1 2.7089 0.2062 3.0379 33 1 1.3100 -1.8679 4.5062 34 1 -0.7340 -1.8197 5.8786 35 1 -3.0980 -2.4115 2.3784 36 1 -1.0544 -2.4549 1.0054 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300007748033.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 22:27:04 Heat of formation + Delta-G solvation = 215.670422 kcal Electronic energy + Delta-G solvation = -34346.922115 eV Core-core repulsion = 28547.839344 eV Total energy + Delta-G solvation = -5799.082771 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 18.32 seconds Orbital eigenvalues (eV) -44.13177 -41.67370 -40.71393 -40.55506 -40.19564 -40.14851 -40.08783 -40.00811 -39.01850 -38.67742 -37.23517 -33.53709 -33.12693 -32.54402 -32.19757 -28.13680 -25.08078 -24.22116 -24.06246 -23.67370 -21.99104 -20.45330 -19.69666 -19.42361 -18.95532 -18.81906 -18.43820 -17.49935 -16.87299 -16.36722 -16.27140 -15.74206 -15.66326 -15.03384 -15.01028 -14.62515 -14.45271 -14.36411 -14.11717 -13.95665 -13.61518 -13.45504 -13.39268 -13.34882 -12.97258 -12.77037 -12.72521 -12.58003 -12.39280 -12.17190 -12.11404 -11.36756 -11.05369 -11.03639 -10.74647 -10.60660 -10.54043 -10.51492 -10.33846 -10.13578 -10.00394 -9.83424 -9.67385 -9.31123 -8.70254 -8.57741 -5.90033 -2.85160 -1.26978 -1.02007 -0.56986 -0.44879 -0.19526 0.56990 1.44649 1.81952 2.05378 2.24450 2.38225 2.79703 2.88074 3.26760 3.28196 3.37535 3.45070 3.61876 3.73645 3.76658 3.79224 3.87194 4.09903 4.18613 4.28147 4.30937 4.35972 4.40673 4.51868 4.57454 4.59655 4.81282 4.85705 4.92948 4.95637 5.30741 5.44161 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.012580 B = 0.003865 C = 0.003390 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2225.185901 B = 7243.443730 C = 8256.569580 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.242 4.242 2 C 0.133 3.867 3 C 0.070 3.930 4 C 0.534 3.466 5 O -0.201 6.201 6 O -0.185 6.185 7 C -0.166 4.166 8 C 0.091 3.909 9 N -0.959 5.959 10 S 2.760 3.240 11 O -0.931 6.931 12 O -0.930 6.930 13 C -0.717 4.717 14 C 0.042 3.958 15 C -0.182 4.182 16 C 0.471 3.529 17 F -0.280 7.280 18 F -0.588 7.588 19 F -0.596 7.596 20 F -0.606 7.606 21 F -0.575 7.575 22 C -0.182 4.182 23 C 0.034 3.966 24 H 0.098 0.902 25 H 0.126 0.874 26 H 0.099 0.901 27 H 0.263 0.737 28 H 0.328 0.672 29 H 0.192 0.808 30 H 0.113 0.887 31 H 0.165 0.835 32 H 0.129 0.871 33 H 0.221 0.779 34 H 0.126 0.874 35 H 0.127 0.873 36 H 0.218 0.782 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 52.387 24.350 -43.329 72.213 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 -0.299 4.299 2 C 0.027 3.973 3 C 0.049 3.951 4 C 0.342 3.658 5 O -0.098 6.098 6 O -0.082 6.082 7 C -0.204 4.204 8 C -0.030 4.030 9 N -0.804 5.804 10 S 2.843 3.157 11 O -0.921 6.921 12 O -0.920 6.920 13 C -0.795 4.795 14 C 0.024 3.976 15 C -0.201 4.201 16 C 0.461 3.539 17 F -0.280 7.280 18 F -0.583 7.583 19 F -0.594 7.594 20 F -0.604 7.604 21 F -0.572 7.572 22 C -0.201 4.201 23 C 0.016 3.984 24 H 0.116 0.884 25 H 0.144 0.856 26 H 0.118 0.882 27 H 0.277 0.723 28 H 0.342 0.658 29 H 0.209 0.791 30 H 0.131 0.869 31 H 0.182 0.818 32 H 0.147 0.853 33 H 0.238 0.762 34 H 0.144 0.856 35 H 0.145 0.855 36 H 0.235 0.765 Dipole moment (debyes) X Y Z Total from point charges 52.336 23.960 -43.653 72.241 hybrid contribution -4.153 0.061 2.535 4.866 sum 48.183 24.021 -41.118 67.745 Atomic orbital electron populations 1.23729 0.90126 1.09046 1.06965 1.23624 0.94752 0.88109 0.90805 1.29313 0.80233 0.79789 1.05780 1.22914 0.79449 0.76285 0.87163 1.91608 1.20994 1.40778 1.56449 1.91506 1.50282 1.47126 1.19299 1.24450 1.08552 1.00962 0.86483 1.23285 0.98237 0.82602 0.98861 1.59640 1.58466 1.30101 1.32227 1.00899 0.70875 0.71619 0.72341 1.93639 1.84368 1.68260 1.45874 1.93661 1.51657 1.79222 1.67452 1.31881 1.19749 1.20048 1.07829 1.21265 0.95671 0.89638 0.91048 1.21824 0.88687 1.05547 1.04068 1.25701 0.58909 0.90119 0.79199 1.99917 1.36470 1.94561 1.97042 1.99881 1.81273 1.87478 1.89698 1.99877 1.74331 1.92948 1.92195 1.99899 1.91335 1.71203 1.97942 1.99889 1.77361 1.92580 1.87394 1.21867 1.03299 1.05112 0.89788 1.21282 0.85872 0.90145 1.01066 0.88350 0.85601 0.88202 0.72321 0.65812 0.79092 0.86895 0.81779 0.85337 0.76203 0.85636 0.85493 0.76535 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 369. 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 -0.24 2.82 7.76 71.98 0.56 3.38 16 2 C 0.13 -3.11 3.40 45.34 0.15 -2.96 16 3 C 0.07 -2.34 3.35 -10.35 -0.03 -2.37 16 4 C 0.53 -12.75 5.17 71.24 0.37 -12.38 16 5 O -0.20 2.67 15.79 19.07 0.30 2.97 16 6 O -0.19 3.96 18.00 19.05 0.34 4.30 16 7 C -0.17 4.72 6.42 31.99 0.21 4.92 16 8 C 0.09 -2.01 6.98 86.86 0.61 -1.40 16 9 N -0.96 13.59 3.41 -484.26 -1.65 11.94 16 10 S 2.76 9.67 5.49 -56.49 -0.31 9.36 16 11 O -0.93 -5.54 16.50 -128.00 -2.11 -7.65 16 12 O -0.93 -7.62 16.88 -128.00 -2.16 -9.78 16 13 C -0.72 -15.48 5.97 22.27 0.13 -15.34 16 14 C 0.04 1.29 9.52 22.27 0.21 1.50 16 15 C -0.18 -10.62 8.62 22.27 0.19 -10.43 16 16 C 0.47 35.69 4.82 22.27 0.11 35.80 16 17 F -0.28 -33.75 16.66 44.97 0.75 -33.00 16 18 F -0.59 -64.05 15.31 44.97 0.69 -63.37 16 19 F -0.60 -67.04 15.32 44.97 0.69 -66.35 16 20 F -0.61 -68.23 15.32 44.97 0.69 -67.55 16 21 F -0.57 -62.63 15.31 44.97 0.69 -61.94 16 22 C -0.18 -10.50 8.62 22.27 0.19 -10.30 16 23 C 0.03 1.04 8.55 22.27 0.19 1.23 16 24 H 0.10 -0.61 7.61 -2.39 -0.02 -0.63 16 25 H 0.13 -2.17 6.93 -2.39 -0.02 -2.19 16 26 H 0.10 -0.61 5.30 -2.39 -0.01 -0.62 16 27 H 0.26 -8.73 8.14 -2.39 -0.02 -8.75 16 28 H 0.33 -16.13 8.14 -2.39 -0.02 -16.15 16 29 H 0.19 -6.94 8.14 -2.39 -0.02 -6.96 16 30 H 0.11 -2.39 7.24 -2.39 -0.02 -2.41 16 31 H 0.16 -4.95 8.14 -2.38 -0.02 -4.97 16 32 H 0.13 -2.27 8.14 -2.39 -0.02 -2.29 16 33 H 0.22 3.68 7.62 -2.91 -0.02 3.66 16 34 H 0.13 8.37 7.40 -2.91 -0.02 8.35 16 35 H 0.13 8.39 7.40 -2.91 -0.02 8.37 16 36 H 0.22 3.41 6.12 -2.91 -0.02 3.39 16 Total: -1.00 -311.18 329.49 0.55 -310.63 By element: Atomic # 1 Polarization: -20.97 SS G_CDS: -0.24 Total: -21.21 kcal Atomic # 6 Polarization: -11.24 SS G_CDS: 2.89 Total: -8.36 kcal Atomic # 7 Polarization: 13.59 SS G_CDS: -1.65 Total: 11.94 kcal Atomic # 8 Polarization: -6.54 SS G_CDS: -3.63 Total: -10.16 kcal Atomic # 9 Polarization: -295.71 SS G_CDS: 3.50 Total: -292.20 kcal Atomic # 16 Polarization: 9.67 SS G_CDS: -0.31 Total: 9.36 kcal Total: -311.18 0.55 -310.63 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. REAL300007748033.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 526.298 kcal (2) G-P(sol) polarization free energy of solvation -311.181 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 215.117 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.553 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -310.628 kcal (6) G-S(sol) free energy of system = (1) + (5) 215.670 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 18.32 seconds