Wall clock time and date at job start Thu Jan 16 2020 21:07:21 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 N 1.46506 * 1 3 3 C 1.46496 * 119.99759 * 2 1 4 4 C 1.53002 * 109.47623 * 84.99672 * 3 2 1 5 5 C 1.52995 * 109.47532 * 179.97438 * 4 3 2 6 6 C 1.52999 * 109.47234 * 180.02562 * 5 4 3 7 7 C 1.50700 * 109.47070 * 180.02562 * 6 5 4 8 8 O 1.21918 * 120.00017 * 359.97438 * 7 6 5 9 9 O 1.21922 * 119.99770 * 180.02562 * 7 6 5 10 10 S 1.65599 * 120.00145 * 179.97438 * 2 1 3 11 11 O 1.42101 * 106.40069 * 203.54073 * 10 2 1 12 12 O 1.42101 * 106.40241 * 336.46277 * 10 2 1 13 13 C 1.76196 * 107.21563 * 90.00239 * 10 2 1 14 14 C 1.38236 * 120.00306 * 270.27260 * 13 10 2 15 15 C 1.38235 * 120.00340 * 180.02562 * 14 13 10 16 16 C 1.38233 * 119.99928 * 359.97438 * 15 14 13 17 Xx 1.81002 * 119.99933 * 179.97438 * 16 15 14 18 17 F 8.58396 * 103.50529 * 245.41763 * 2 1 3 19 18 F 1.60992 * 89.99793 * 134.99829 * 17 16 15 20 19 F 1.61007 * 89.99914 * 315.00012 * 17 16 15 21 20 F 1.61000 * 90.00024 * 225.00209 * 17 16 15 22 21 F 1.61007 * 90.00023 * 44.99777 * 17 16 15 23 22 C 1.38226 * 119.99931 * 359.95662 * 16 15 14 24 23 C 1.38234 * 120.00193 * 90.00169 * 13 10 2 25 24 H 1.09001 * 109.47060 * 90.00688 * 1 2 3 26 25 H 1.09004 * 109.47073 * 210.00177 * 1 2 3 27 26 H 1.09000 * 109.47212 * 330.00260 * 1 2 3 28 27 H 1.08995 * 109.47319 * 204.99907 * 3 2 1 29 28 H 1.09007 * 109.47165 * 324.99657 * 3 2 1 30 29 H 1.09004 * 109.46736 * 300.00451 * 4 3 2 31 30 H 1.09007 * 109.46862 * 59.99799 * 4 3 2 32 31 H 1.08997 * 109.46871 * 300.00102 * 5 4 3 33 32 H 1.09000 * 109.46839 * 59.99856 * 5 4 3 34 33 H 1.08997 * 109.47112 * 299.99755 * 6 5 4 35 34 H 1.08995 * 109.47067 * 60.00199 * 6 5 4 36 35 H 1.08012 * 119.99652 * 359.97438 * 14 13 10 37 36 H 1.07999 * 119.99649 * 179.97438 * 15 14 13 38 37 H 1.08005 * 120.00272 * 180.02562 * 23 16 15 39 38 H 1.07998 * 120.00042 * 0.20509 * 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 7 1.4651 0.0000 0.0000 3 6 2.1975 1.2687 0.0000 4 6 2.3436 1.7734 1.4370 5 6 3.1091 3.0981 1.4370 6 6 3.2557 3.6024 2.8740 7 6 4.0091 4.9075 2.8740 8 8 4.3936 5.3894 1.8221 9 8 4.2350 5.4811 3.9259 10 16 2.2931 -1.4341 0.0006 11 8 3.5760 -1.1564 0.5450 12 8 1.4114 -2.4063 0.5455 13 6 2.5539 -1.8864 -1.6822 14 6 1.6168 -2.6578 -2.3438 15 6 1.8217 -3.0131 -3.6639 16 6 2.9634 -2.5966 -4.3226 17 9 3.4697 -3.4722 -7.5901 18 9 3.6808 -1.5535 -6.3878 19 9 2.7831 -4.5715 -5.7139 20 9 4.7596 -3.4412 -5.7114 21 9 1.7043 -2.6839 -6.3903 22 6 3.8998 -1.8242 -3.6614 23 6 3.6930 -1.4653 -2.3425 24 1 -0.3633 -0.0001 -1.0277 25 1 -0.3633 -0.8900 0.5139 26 1 -0.3634 0.8900 0.5138 27 1 3.1857 1.1178 -0.4343 28 1 1.6501 2.0043 -0.5895 29 1 1.3552 1.9244 1.8712 30 1 2.8910 1.0378 2.0265 31 1 4.0973 2.9466 1.0029 32 1 2.5621 3.8338 0.8474 33 1 2.2676 3.7538 3.3085 34 1 3.8029 2.8666 3.4632 35 1 0.7249 -2.9835 -1.8291 36 1 1.0897 -3.6161 -4.1806 37 1 4.7917 -1.4984 -4.1761 38 1 4.4246 -0.8618 -1.8260 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300017587194.mol2 39 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 21:07:21 Heat of formation + Delta-G solvation = 156.290953 kcal Electronic energy + Delta-G solvation = -33056.835163 eV Core-core repulsion = 27227.866026 eV Total energy + Delta-G solvation = -5828.969137 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 364.083 amu Computer time = 19.58 seconds Orbital eigenvalues (eV) -44.42454 -44.30931 -44.19538 -44.12945 -43.65805 -41.19260 -39.70962 -38.61558 -37.98434 -37.10908 -35.17586 -34.58351 -33.14874 -32.90371 -30.33273 -27.18235 -24.78657 -24.69417 -24.33830 -22.07832 -20.56705 -19.97561 -19.20769 -18.59391 -17.68740 -16.88477 -16.63309 -16.60578 -16.51968 -16.29804 -15.83122 -15.55619 -15.49967 -15.40077 -15.21869 -15.17999 -14.89684 -14.81060 -14.50708 -14.44122 -14.26288 -14.20209 -14.02370 -13.96892 -13.94400 -13.74187 -13.64660 -13.54236 -13.38518 -13.27648 -13.10711 -13.06550 -12.86191 -12.60485 -12.32221 -12.25833 -12.02391 -11.95714 -11.93555 -11.58758 -11.39650 -11.34123 -11.01307 -10.35421 -10.26091 -10.12475 -9.49342 -5.31163 -4.85551 -3.42760 -1.42495 -0.91245 -0.68717 1.31325 1.82169 2.45310 2.50704 2.70820 2.77120 3.06824 3.34240 3.45041 3.72352 3.78159 3.92570 3.98548 4.04742 4.17858 4.26318 4.26416 4.41616 4.53153 4.66699 4.68201 4.70267 4.83158 4.86326 4.90779 5.03199 5.11589 5.18508 5.25728 5.46037 5.54229 5.63198 8.03902 8.34432 Molecular weight = 364.08amu Principal moments of inertia in cm(-1) A = 0.014600 B = 0.002423 C = 0.002229 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1917.385528 B =11552.290649 C =12559.329412 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.065 3.935 2 N -0.988 5.988 3 C 0.119 3.881 4 C -0.134 4.134 5 C -0.085 4.085 6 C -0.169 4.169 7 C 0.459 3.541 8 O -0.730 6.730 9 O -0.757 6.757 10 S 2.704 3.296 11 O -0.960 6.960 12 O -0.953 6.953 13 C -0.671 4.671 14 C 0.057 3.943 15 C -0.125 4.125 16 C 0.385 3.615 17 F -0.202 7.202 18 F -0.162 7.162 19 F -0.163 7.163 20 F -0.168 7.168 21 F -0.157 7.157 22 C -0.129 4.129 23 C 0.048 3.952 24 H 0.087 0.913 25 H 0.089 0.911 26 H 0.087 0.913 27 H 0.096 0.904 28 H 0.107 0.893 29 H 0.078 0.922 30 H 0.061 0.939 31 H 0.050 0.950 32 H 0.057 0.943 33 H 0.076 0.924 34 H 0.070 0.930 35 H 0.229 0.771 36 H 0.210 0.790 37 H 0.202 0.798 38 H 0.215 0.785 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -12.985 -24.054 -12.758 30.166 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 -0.079 4.079 2 N -0.827 5.827 3 C -0.006 4.006 4 C -0.173 4.173 5 C -0.123 4.123 6 C -0.208 4.208 7 C 0.299 3.701 8 O -0.648 6.648 9 O -0.677 6.677 10 S 2.790 3.210 11 O -0.951 6.951 12 O -0.943 6.943 13 C -0.754 4.754 14 C 0.039 3.961 15 C -0.142 4.142 16 C 0.380 3.620 17 F -0.202 7.202 18 F -0.161 7.161 19 F -0.161 7.161 20 F -0.166 7.166 21 F -0.156 7.156 22 C -0.147 4.147 23 C 0.030 3.970 24 H 0.106 0.894 25 H 0.108 0.892 26 H 0.106 0.894 27 H 0.114 0.886 28 H 0.126 0.874 29 H 0.097 0.903 30 H 0.080 0.920 31 H 0.069 0.931 32 H 0.075 0.925 33 H 0.095 0.905 34 H 0.089 0.911 35 H 0.245 0.755 36 H 0.227 0.773 37 H 0.219 0.781 38 H 0.232 0.768 Dipole moment (debyes) X Y Z Total from point charges -12.551 -24.178 -12.047 29.786 hybrid contribution 0.547 -0.118 -2.042 2.117 sum -12.004 -24.295 -14.088 30.542 Atomic orbital electron populations 1.22027 0.75944 1.05470 1.04446 1.57245 1.16686 1.20128 1.88687 1.21514 0.97639 0.84806 0.96600 1.22028 1.01056 0.95756 0.98509 1.21059 1.00311 0.96456 0.94518 1.22226 1.01051 0.97900 0.99644 1.19607 0.78960 0.86827 0.84668 1.90537 1.62856 1.73074 1.38337 1.90568 1.68712 1.69004 1.39411 1.01969 0.73060 0.72718 0.73241 1.93655 1.41436 1.84524 1.75443 1.93605 1.65990 1.59329 1.75408 1.31995 1.03438 1.11237 1.28682 1.21711 0.99001 0.89148 0.86242 1.22372 0.96413 1.02922 0.92523 1.28100 0.97740 0.98971 0.37195 2.00000 1.81503 1.43072 1.95671 1.99920 1.94418 1.23614 1.98114 1.99922 1.96889 1.40258 1.79059 1.99922 1.66184 1.71731 1.78804 1.99920 1.58534 1.59041 1.98109 1.22270 1.02426 0.97454 0.92565 1.21627 0.95612 0.93131 0.86616 0.89431 0.89193 0.89443 0.88566 0.87436 0.90302 0.92004 0.93084 0.92461 0.90533 0.91117 0.75492 0.77306 0.78083 0.76828 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 376. 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 0.07 0.27 10.68 127.77 1.36 1.64 16 2 N -0.99 -8.77 3.18 -539.11 -1.72 -10.49 16 3 C 0.12 1.62 5.32 86.38 0.46 2.08 16 4 C -0.13 -3.08 5.54 30.59 0.17 -2.91 16 5 C -0.08 -3.04 4.50 30.59 0.14 -2.91 16 6 C -0.17 -7.90 5.78 29.85 0.17 -7.73 16 7 C 0.46 30.18 8.05 71.24 0.57 30.75 16 8 O -0.73 -51.30 16.88 19.06 0.32 -50.98 16 9 O -0.76 -56.08 18.00 19.05 0.34 -55.74 16 10 S 2.70 27.25 5.65 -56.49 -0.32 26.93 16 11 O -0.96 -16.85 16.25 -128.00 -2.08 -18.93 16 12 O -0.95 -12.40 15.89 -128.00 -2.03 -14.43 16 13 C -0.67 -2.65 5.97 22.27 0.13 -2.52 16 14 C 0.06 0.02 9.52 22.27 0.21 0.23 16 15 C -0.12 -0.52 8.62 22.27 0.19 -0.33 16 16 C 0.39 4.37 4.82 22.27 0.11 4.48 16 17 F -0.20 -7.16 16.67 44.97 0.75 -6.42 16 18 F -0.16 -4.25 15.30 44.97 0.69 -3.56 16 19 F -0.16 -4.06 15.32 44.97 0.69 -3.37 16 20 F -0.17 -4.43 15.32 44.97 0.69 -3.74 16 21 F -0.16 -3.87 15.31 44.97 0.69 -3.18 16 22 C -0.13 -0.89 8.62 22.27 0.19 -0.70 16 23 C 0.05 0.18 9.52 22.27 0.21 0.39 16 24 H 0.09 -0.12 8.14 -2.39 -0.02 -0.14 16 25 H 0.09 0.32 7.02 -2.38 -0.02 0.31 16 26 H 0.09 0.42 8.07 -2.39 -0.02 0.40 16 27 H 0.10 1.10 7.61 -2.39 -0.02 1.08 16 28 H 0.11 1.10 8.11 -2.38 -0.02 1.09 16 29 H 0.08 1.59 8.14 -2.38 -0.02 1.57 16 30 H 0.06 1.51 8.14 -2.38 -0.02 1.49 16 31 H 0.05 1.94 8.10 -2.39 -0.02 1.92 16 32 H 0.06 2.09 8.10 -2.39 -0.02 2.07 16 33 H 0.08 3.26 8.14 -2.39 -0.02 3.24 16 34 H 0.07 3.12 8.14 -2.39 -0.02 3.10 16 35 H 0.23 -1.48 7.62 -2.90 -0.02 -1.50 16 36 H 0.21 0.28 7.40 -2.91 -0.02 0.26 16 37 H 0.20 1.15 7.40 -2.91 -0.02 1.13 16 38 H 0.22 0.01 7.62 -2.91 -0.02 -0.01 16 Total: -1.00 -107.10 358.48 1.65 -105.45 By element: Atomic # 1 Polarization: 16.30 SS G_CDS: -0.30 Total: 16.00 kcal Atomic # 6 Polarization: 18.55 SS G_CDS: 3.93 Total: 22.47 kcal Atomic # 7 Polarization: -8.77 SS G_CDS: -1.72 Total: -10.49 kcal Atomic # 8 Polarization: -136.63 SS G_CDS: -3.45 Total: -140.08 kcal Atomic # 9 Polarization: -23.78 SS G_CDS: 3.50 Total: -20.28 kcal Atomic # 16 Polarization: 27.25 SS G_CDS: -0.32 Total: 26.93 kcal Total: -107.10 1.65 -105.45 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. REAL300017587194.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 261.738 kcal (2) G-P(sol) polarization free energy of solvation -107.095 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 154.643 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 1.648 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -105.447 kcal (6) G-S(sol) free energy of system = (1) + (5) 156.291 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 19.58 seconds