Wall clock time and date at job start Thu Jan 16 2020 19:31:17 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 * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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 1.42901 * 114.00134 * 2 1 4 4 H 1.08995 * 109.46903 * 30.00207 * 3 2 1 5 5 C 1.52996 * 109.47002 * 269.99932 * 3 2 1 6 6 C 1.52997 * 109.46668 * 149.99906 * 3 2 1 7 7 H 1.09002 * 109.47048 * 184.99879 * 6 3 2 8 8 N 1.46503 * 109.47271 * 65.00456 * 6 3 2 9 9 S 1.65599 * 120.00266 * 144.99664 * 8 6 3 10 10 O 1.42089 * 106.40295 * 178.53916 * 9 8 6 11 11 O 1.42105 * 106.40071 * 311.45969 * 9 8 6 12 12 C 1.76200 * 107.21910 * 64.99830 * 9 8 6 13 13 C 1.38236 * 119.99782 * 270.27486 * 12 9 8 14 14 C 1.38242 * 119.99882 * 179.97438 * 13 12 9 15 15 C 1.38235 * 119.99996 * 359.97438 * 14 13 12 16 Xx 1.80990 * 120.00147 * 179.97438 * 15 14 13 17 16 F 9.99954 * 119.82832 * 302.65020 * 3 1 2 18 17 F 1.61002 * 90.00336 * 134.99740 * 16 15 14 19 18 F 1.60997 * 90.00128 * 314.99845 * 16 15 14 20 19 F 1.61002 * 90.00242 * 225.00077 * 16 15 14 21 20 F 1.60999 * 90.00156 * 44.99786 * 16 15 14 22 21 C 1.38241 * 119.99718 * 359.95264 * 15 14 13 23 22 C 1.38232 * 120.00110 * 89.99950 * 12 9 8 24 23 C 1.50693 * 109.47323 * 304.99868 * 6 3 2 25 24 O 1.21929 * 120.00154 * 90.00473 * 24 6 3 26 25 O 1.21924 * 120.00363 * 270.00062 * 24 6 3 27 26 H 1.09001 * 109.47103 * 300.00246 * 1 2 3 28 27 H 1.09004 * 109.47054 * 59.99750 * 1 2 3 29 28 H 1.09000 * 109.47187 * 179.97438 * 1 2 3 30 29 H 1.08995 * 109.47516 * 299.99900 * 5 3 2 31 30 H 1.09001 * 109.47114 * 60.00397 * 5 3 2 32 31 H 1.09004 * 109.46921 * 180.02562 * 5 3 2 33 32 H 0.97002 * 119.99797 * 324.99585 * 8 6 3 34 33 H 1.08000 * 120.00332 * 359.97438 * 13 12 9 35 34 H 1.08000 * 120.00322 * 179.97438 * 14 13 12 36 35 H 1.08001 * 119.99697 * 180.02562 * 22 15 14 37 36 H 1.07997 * 119.99812 * 0.20364 * 23 12 9 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 2.0103 1.3055 0.0000 4 1 1.3451 1.9993 0.5138 5 6 2.2178 1.7713 -1.4425 6 6 3.3589 1.2631 0.7213 7 1 3.7610 2.2732 0.7995 8 7 4.2913 0.4238 -0.0354 9 16 5.9004 0.8118 -0.0864 10 8 6.5327 -0.1993 -0.8588 11 8 5.9697 2.1940 -0.4092 12 6 6.5278 0.6516 1.5523 13 6 6.4991 1.7335 2.4123 14 6 6.9909 1.6076 3.6981 15 6 7.5109 0.3997 4.1240 16 9 8.7306 0.0891 7.3040 17 9 7.3843 -1.1695 5.9652 18 9 8.9264 1.6395 5.6495 19 9 9.4473 -0.5382 5.2370 20 9 6.8635 1.0083 6.3776 21 6 7.5382 -0.6826 3.2644 22 6 7.0436 -0.5576 1.9797 23 6 3.1725 0.6884 2.1018 24 8 3.2701 -0.5139 2.2800 25 8 2.9241 1.4255 3.0406 26 1 -0.3633 0.5139 0.8900 27 1 -0.3633 0.5139 -0.8900 28 1 -0.3633 -1.0277 -0.0005 29 1 2.8830 1.0774 -1.9563 30 1 1.2569 1.8015 -1.9563 31 1 2.6616 2.7669 -1.4425 32 1 3.9661 -0.3593 -0.5065 33 1 6.0924 2.6771 2.0796 34 1 6.9688 2.4529 4.3699 35 1 7.9441 -1.6265 3.5974 36 1 7.0649 -1.4032 1.3082 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300017101063.mol2 37 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 19:31:17 Heat of formation + Delta-G solvation = 162.491826 kcal Electronic energy + Delta-G solvation = -35388.930187 eV Core-core repulsion = 29397.085367 eV Total energy + Delta-G solvation = -5991.844820 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 366.066 amu Computer time = 22.11 seconds Orbital eigenvalues (eV) -42.84444 -42.72301 -42.58349 -42.51551 -42.22399 -40.04999 -38.69403 -37.30648 -36.76986 -35.94758 -34.38754 -32.42776 -32.06542 -31.76405 -30.59361 -26.72487 -25.88770 -23.71140 -23.40341 -21.21800 -19.79009 -18.53269 -18.39925 -17.57244 -16.62768 -16.22232 -15.61621 -15.49452 -15.29703 -14.97135 -14.90147 -14.48504 -14.33471 -14.23400 -13.69410 -13.61566 -13.22757 -13.14977 -13.05979 -12.94660 -12.88617 -12.71661 -12.60103 -12.54422 -12.48508 -12.44562 -12.25179 -12.20159 -12.16694 -12.11685 -12.04416 -11.98387 -11.94804 -11.59592 -11.43420 -10.90701 -10.80671 -10.45071 -10.35685 -10.33783 -9.91810 -9.90257 -9.83055 -9.25161 -7.86123 -7.72630 -7.14083 -3.75550 -3.26472 -2.30796 -0.22029 0.38081 0.40445 2.47856 2.98618 3.59840 3.65997 3.78665 3.94525 4.15634 4.38946 4.65438 4.77703 4.82877 4.89070 5.14514 5.17175 5.31567 5.41132 5.45828 5.55431 5.61739 5.72168 5.73042 5.82904 5.94072 5.96157 6.18274 6.25319 6.28238 6.44155 7.34768 7.61611 10.28451 10.66936 Molecular weight = 366.07amu Principal moments of inertia in cm(-1) A = 0.014805 B = 0.003772 C = 0.003376 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1890.790121 B = 7421.611940 C = 8291.002995 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.034 3.966 2 O -0.364 6.364 3 C 0.099 3.901 4 H 0.071 0.929 5 C -0.173 4.173 6 C 0.073 3.927 7 H 0.095 0.905 8 N -1.069 6.069 9 S 2.700 3.300 10 O -0.954 6.954 11 O -0.948 6.948 12 C -0.666 4.666 13 C 0.048 3.952 14 C -0.125 4.125 15 C 0.424 3.576 16 F -0.148 7.148 17 F -0.156 7.156 18 F -0.182 7.182 19 F -0.184 7.184 20 F -0.144 7.144 21 C -0.132 4.132 22 C 0.049 3.951 23 C 0.485 3.515 24 O -0.664 6.664 25 O -0.693 6.693 26 H 0.039 0.961 27 H 0.032 0.968 28 H 0.081 0.919 29 H 0.064 0.936 30 H 0.053 0.947 31 H 0.067 0.933 32 H 0.425 0.575 33 H 0.190 0.810 34 H 0.191 0.809 35 H 0.191 0.809 36 H 0.191 0.809 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.803 2.085 -9.910 10.508 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 -0.062 4.062 2 O -0.283 6.283 3 C 0.039 3.961 4 H 0.089 0.911 5 C -0.231 4.231 6 C -0.037 4.037 7 H 0.113 0.887 8 N -0.833 5.833 9 S 2.783 3.217 10 O -0.944 6.944 11 O -0.938 6.938 12 C -0.747 4.747 13 C 0.030 3.970 14 C -0.143 4.143 15 C 0.418 3.582 16 F -0.148 7.148 17 F -0.155 7.155 18 F -0.180 7.180 19 F -0.183 7.183 20 F -0.143 7.143 21 C -0.150 4.150 22 C 0.031 3.969 23 C 0.317 3.683 24 O -0.577 6.577 25 O -0.609 6.609 26 H 0.058 0.942 27 H 0.051 0.949 28 H 0.099 0.901 29 H 0.083 0.917 30 H 0.072 0.928 31 H 0.086 0.914 32 H 0.262 0.738 33 H 0.207 0.793 34 H 0.208 0.792 35 H 0.208 0.792 36 H 0.208 0.792 Dipole moment (debyes) X Y Z Total from point charges 3.404 2.157 -10.125 10.898 hybrid contribution -0.031 -0.271 1.800 1.821 sum 3.373 1.886 -8.325 9.178 Atomic orbital electron populations 1.22705 0.82110 1.02231 0.99203 1.88018 1.18628 1.26795 1.94832 1.22020 0.93908 0.85510 0.94682 0.91072 1.22306 1.01849 1.01883 0.97054 1.22868 0.88570 0.94214 0.98009 0.88733 1.54873 1.23148 1.40823 1.64481 1.01969 0.72840 0.74178 0.72663 1.93595 1.74957 1.59352 1.66498 1.93611 1.86388 1.32659 1.81098 1.31963 1.13701 1.00246 1.28760 1.21204 0.89974 0.99591 0.86245 1.21963 0.98646 0.97584 0.96136 1.27214 0.94305 0.95404 0.41318 2.00000 1.28347 1.93782 1.92707 1.99923 1.39265 1.77947 1.98329 1.99919 1.59114 1.75867 1.83136 1.99918 1.43617 1.99136 1.75585 1.99925 1.18790 1.99456 1.96088 1.21959 1.02858 1.00720 0.89418 1.21125 0.88761 0.97051 0.90008 1.18339 0.78090 0.86863 0.85028 1.90657 1.61121 1.19354 1.86564 1.90717 1.61050 1.65605 1.43568 0.94205 0.94898 0.90089 0.91740 0.92753 0.91365 0.73791 0.79281 0.79166 0.79237 0.79185 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 360. 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 0.03 0.50 10.82 101.05 1.09 1.60 16 2 O -0.36 -6.76 9.48 -35.23 -0.33 -7.10 16 3 C 0.10 1.71 2.55 -26.73 -0.07 1.64 16 4 H 0.07 1.23 7.79 -51.93 -0.40 0.82 16 5 C -0.17 -2.30 9.31 37.16 0.35 -1.96 16 6 C 0.07 1.41 2.68 -69.09 -0.18 1.23 16 7 H 0.09 1.67 7.50 -51.93 -0.39 1.28 16 8 N -1.07 -17.56 4.20 -5.88 -0.02 -17.58 16 9 S 2.70 38.77 5.72 -107.50 -0.61 38.16 16 10 O -0.95 -14.17 17.28 -57.17 -0.99 -15.16 16 11 O -0.95 -14.35 16.63 -57.17 -0.95 -15.30 16 12 C -0.67 -9.30 5.94 -39.58 -0.24 -9.54 16 13 C 0.05 0.65 9.52 -39.58 -0.38 0.28 16 14 C -0.13 -1.76 8.62 -39.58 -0.34 -2.10 16 15 C 0.42 6.65 4.82 -39.58 -0.19 6.46 16 16 F -0.15 -3.36 16.66 2.25 0.04 -3.32 16 17 F -0.16 -3.24 15.31 2.25 0.03 -3.21 16 18 F -0.18 -3.50 15.31 2.25 0.03 -3.47 16 19 F -0.18 -3.50 15.31 2.25 0.03 -3.47 16 20 F -0.14 -3.06 15.31 2.25 0.03 -3.03 16 21 C -0.13 -1.73 8.62 -39.58 -0.34 -2.07 16 22 C 0.05 0.61 9.52 -39.59 -0.38 0.23 16 23 C 0.48 12.72 6.77 36.00 0.24 12.96 16 24 O -0.66 -19.29 17.51 -20.57 -0.36 -19.65 16 25 O -0.69 -20.78 18.00 -20.23 -0.36 -21.14 16 26 H 0.04 0.60 8.09 -51.93 -0.42 0.18 16 27 H 0.03 0.39 7.87 -51.93 -0.41 -0.02 16 28 H 0.08 1.07 8.14 -51.93 -0.42 0.64 16 29 H 0.06 0.83 7.38 -51.93 -0.38 0.44 16 30 H 0.05 0.62 7.87 -51.93 -0.41 0.22 16 31 H 0.07 0.83 8.14 -51.93 -0.42 0.41 16 32 H 0.43 6.60 8.45 -34.47 -0.29 6.31 16 33 H 0.19 2.11 7.62 -52.49 -0.40 1.71 16 34 H 0.19 2.34 7.40 -52.49 -0.39 1.96 16 35 H 0.19 2.08 7.40 -52.49 -0.39 1.70 16 36 H 0.19 1.77 7.62 -52.49 -0.40 1.37 16 LS Contribution 347.18 15.07 5.23 5.23 Total: -1.00 -39.51 347.18 -3.79 -43.30 By element: Atomic # 1 Polarization: 22.14 SS G_CDS: -5.13 Total: 17.01 kcal Atomic # 6 Polarization: 9.16 SS G_CDS: -0.43 Total: 8.72 kcal Atomic # 7 Polarization: -17.56 SS G_CDS: -0.02 Total: -17.58 kcal Atomic # 8 Polarization: -75.36 SS G_CDS: -3.00 Total: -78.36 kcal Atomic # 9 Polarization: -16.66 SS G_CDS: 0.18 Total: -16.49 kcal Atomic # 16 Polarization: 38.77 SS G_CDS: -0.61 Total: 38.16 kcal Total LS contribution 5.23 Total: 5.23 kcal Total: -39.51 -3.79 -43.30 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. REAL300017101063.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 205.794 kcal (2) G-P(sol) polarization free energy of solvation -39.512 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 166.281 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.789 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -43.302 kcal (6) G-S(sol) free energy of system = (1) + (5) 162.492 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 22.11 seconds