Wall clock time and date at job start Mon Jan 13 2020 20:07:34 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 C 1.52997 * 1 3 3 C 1.52994 * 109.47654 * 2 1 4 4 H 1.09003 * 109.46930 * 305.75924 * 3 2 1 5 5 C 1.52998 * 109.47398 * 185.76469 * 3 2 1 6 6 C 1.50703 * 109.47532 * 174.99494 * 5 3 2 7 7 O 1.21921 * 119.99484 * 0.02562 * 6 5 3 8 8 O 1.21915 * 120.00203 * 179.97438 * 6 5 3 9 9 N 1.46497 * 109.47469 * 65.76287 * 3 2 1 10 10 S 1.65598 * 120.00117 * 245.84523 * 9 3 2 11 11 O 1.42100 * 106.40284 * 180.02562 * 10 9 3 12 12 O 1.42100 * 106.40159 * 312.95247 * 10 9 3 13 13 C 1.76198 * 107.21863 * 66.49372 * 10 9 3 14 14 C 1.38215 * 120.00217 * 264.26531 * 13 10 9 15 15 C 1.38258 * 120.00020 * 180.02562 * 14 13 10 16 16 C 1.38210 * 120.00010 * 359.97393 * 15 14 13 17 17 C 1.38255 * 120.00235 * 359.97438 * 16 15 14 18 Xx 1.80999 * 120.00102 * 179.97438 * 17 16 15 19 18 F 7.53492 * 28.56850 * 87.68030 * 2 1 3 20 19 F 1.61008 * 90.00031 * 314.99885 * 18 17 16 21 20 F 1.61000 * 90.00120 * 134.99902 * 18 17 16 22 21 F 1.61000 * 90.00134 * 44.99676 * 18 17 16 23 22 F 1.61001 * 90.00017 * 224.99998 * 18 17 16 24 23 C 1.38208 * 119.99881 * 359.81328 * 17 16 15 25 24 H 1.08994 * 109.47684 * 174.29917 * 1 2 3 26 25 H 1.09004 * 109.47006 * 294.30571 * 1 2 3 27 26 H 1.09000 * 109.46480 * 54.29792 * 1 2 3 28 27 H 1.09003 * 109.46674 * 119.99925 * 2 1 3 29 28 H 1.09002 * 109.47286 * 239.99081 * 2 1 3 30 29 H 1.08997 * 109.47292 * 295.00193 * 5 3 2 31 30 H 1.09006 * 109.47395 * 54.99714 * 5 3 2 32 31 H 0.97003 * 120.00156 * 65.84133 * 9 3 2 33 32 H 1.08002 * 119.99582 * 359.97438 * 14 13 10 34 33 H 1.07997 * 119.99319 * 179.97438 * 15 14 13 35 34 H 1.08003 * 119.99771 * 179.97438 * 16 15 14 36 35 H 1.08003 * 120.00125 * 180.02562 * 24 17 16 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 1.5300 0.0000 0.0000 3 6 2.0401 1.4424 0.0000 4 1 1.5950 1.9852 -0.8340 5 6 3.5632 1.4448 -0.1449 6 6 4.0539 2.8643 -0.2684 7 8 3.2591 3.7884 -0.2424 8 8 5.2458 3.0886 -0.3933 9 7 1.6684 2.0919 1.2594 10 16 0.5936 3.3517 1.2557 11 8 0.4451 3.7564 2.6097 12 8 1.0118 4.2329 0.2223 13 6 -0.9671 2.7042 0.7561 14 6 -1.3578 2.7861 -0.5672 15 6 -2.5827 2.2785 -0.9590 16 6 -3.4163 1.6888 -0.0276 17 6 -3.0251 1.6059 1.2959 18 9 -5.0875 0.1458 3.6003 19 9 -5.3691 1.6427 1.9064 20 9 -2.8652 0.0257 3.1250 21 9 -4.4023 -0.3771 1.4942 22 9 -3.8320 2.0455 3.5372 23 6 -1.7988 2.1093 1.6868 24 1 -0.3634 -1.0225 -0.1021 25 1 -0.3633 0.4230 0.9366 26 1 -0.3632 0.5997 -0.8346 27 1 1.8932 -0.5138 0.8900 28 1 1.8933 -0.5140 -0.8899 29 1 4.0124 0.9800 0.7328 30 1 3.8443 0.8843 -1.0366 31 1 2.0518 1.7840 2.0956 32 1 -0.7065 3.2473 -1.2949 33 1 -2.8880 2.3430 -1.9929 34 1 -4.3733 1.2927 -0.3337 35 1 -1.4930 2.0442 2.7206 RHF calculation, no. of doubly occupied orbitals= 64 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300008200059.mol2 36 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 20:07:34 Heat of formation + Delta-G solvation = 204.087408 kcal Electronic energy + Delta-G solvation = -33371.712535 eV Core-core repulsion = 27700.353627 eV Total energy + Delta-G solvation = -5671.358908 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 350.067 amu Computer time = 4.70 seconds Orbital eigenvalues (eV) -43.16115 -43.01107 -42.92875 -42.82428 -42.53862 -40.55381 -37.88496 -36.93735 -35.89911 -35.51073 -32.65879 -32.10176 -31.93484 -31.47667 -29.06558 -24.35271 -23.95237 -23.47069 -20.94740 -19.57161 -18.40479 -17.69912 -17.40121 -16.71471 -16.60691 -15.70040 -15.24438 -15.00669 -14.51784 -14.24712 -14.14461 -13.90073 -13.85988 -13.69617 -13.54210 -13.45877 -13.27623 -13.13009 -13.05462 -12.93452 -12.92038 -12.69319 -12.62320 -12.59666 -12.48797 -12.35372 -12.21843 -11.93425 -11.78549 -11.55582 -11.40459 -11.29734 -11.13506 -11.01283 -10.78913 -10.68949 -10.51367 -10.41539 -10.18384 -10.12295 -9.19262 -7.45301 -7.36382 -6.94266 -4.06710 -3.56269 -2.60189 -0.47012 -0.15981 0.42733 2.13761 3.13049 3.24748 3.48339 3.86663 3.90142 3.95556 4.02443 4.56114 4.69996 4.87063 4.90931 4.99749 5.04610 5.13994 5.14489 5.34662 5.48584 5.52973 5.68594 5.77978 5.88570 6.15489 6.18717 6.31911 6.61317 6.91544 6.96386 7.31393 10.68961 11.04047 Molecular weight = 350.07amu Principal moments of inertia in cm(-1) A = 0.019088 B = 0.004093 C = 0.003985 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1466.525981 B = 6839.234559 C = 7025.400750 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.165 4.165 2 C -0.141 4.141 3 C 0.174 3.826 4 H 0.091 0.909 5 C -0.197 4.197 6 C 0.479 3.521 7 O -0.663 6.663 8 O -0.710 6.710 9 N -1.079 6.079 10 S 2.679 3.321 11 O -0.957 6.957 12 O -0.863 6.863 13 C -0.624 4.624 14 C -0.006 4.006 15 C -0.080 4.080 16 C -0.066 4.066 17 C 0.344 3.656 18 F -0.137 7.137 19 F -0.175 7.175 20 F -0.159 7.159 21 F -0.175 7.175 22 F -0.152 7.152 23 C -0.015 4.015 24 H 0.059 0.941 25 H 0.047 0.953 26 H 0.052 0.948 27 H 0.069 0.931 28 H 0.075 0.925 29 H 0.063 0.937 30 H 0.069 0.931 31 H 0.415 0.585 32 H 0.188 0.812 33 H 0.186 0.814 34 H 0.185 0.815 35 H 0.188 0.812 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -15.434 -6.465 -3.728 17.144 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 -0.222 4.222 2 C -0.180 4.180 3 C 0.067 3.933 4 H 0.109 0.891 5 C -0.238 4.238 6 C 0.314 3.686 7 O -0.577 6.577 8 O -0.628 6.628 9 N -0.840 5.840 10 S 2.756 3.244 11 O -0.947 6.947 12 O -0.852 6.852 13 C -0.700 4.700 14 C -0.024 4.024 15 C -0.098 4.098 16 C -0.084 4.084 17 C 0.337 3.663 18 F -0.137 7.137 19 F -0.173 7.173 20 F -0.157 7.157 21 F -0.173 7.173 22 F -0.151 7.151 23 C -0.033 4.033 24 H 0.078 0.922 25 H 0.066 0.934 26 H 0.071 0.929 27 H 0.088 0.912 28 H 0.094 0.906 29 H 0.081 0.919 30 H 0.087 0.913 31 H 0.249 0.751 32 H 0.205 0.795 33 H 0.203 0.797 34 H 0.202 0.798 35 H 0.205 0.795 Dipole moment (debyes) X Y Z Total from point charges -15.302 -5.158 -3.773 16.583 hybrid contribution -1.373 -1.926 1.243 2.672 sum -16.674 -7.084 -2.530 18.293 Atomic orbital electron populations 1.22158 0.97027 1.02214 1.00808 1.22084 0.95086 0.97777 1.03049 1.20636 0.97403 0.90804 0.84423 0.89100 1.23088 0.93015 1.06361 1.01366 1.18345 0.86480 0.86492 0.77282 1.90813 1.60054 1.45846 1.60993 1.90641 1.22138 1.87163 1.62882 1.55158 1.57670 1.55744 1.15402 1.03422 0.72221 0.73947 0.74796 1.93601 1.86193 1.79763 1.35100 1.93829 1.75878 1.57940 1.57546 1.32966 1.24168 1.12777 1.00110 1.21804 0.95818 0.90085 0.94679 1.21704 0.91927 0.96883 0.99269 1.22061 1.03732 0.96664 0.85949 1.26950 0.75126 0.96375 0.67825 1.99999 1.47968 1.94401 1.71363 1.99920 1.60451 1.98729 1.58197 1.99920 1.34976 1.98616 1.82198 1.99920 1.83199 1.88031 1.46193 1.99922 1.63890 1.78180 1.73080 1.21378 0.87042 0.90883 1.04004 0.92215 0.93373 0.92883 0.91238 0.90600 0.91853 0.91274 0.75054 0.79460 0.79725 0.79798 0.79456 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 93. 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 -0.16 -1.54 8.49 37.16 0.32 -1.22 16 2 C -0.14 -1.59 5.60 -26.74 -0.15 -1.74 16 3 C 0.17 2.74 1.93 -67.94 -0.13 2.61 16 4 H 0.09 1.42 7.35 -51.93 -0.38 1.04 16 5 C -0.20 -4.12 5.46 -27.88 -0.15 -4.27 16 6 C 0.48 14.19 7.92 36.01 0.29 14.47 16 7 O -0.66 -20.42 13.01 -27.76 -0.36 -20.78 16 8 O -0.71 -24.48 18.00 -20.22 -0.36 -24.85 16 9 N -1.08 -16.64 4.29 -4.90 -0.02 -16.66 16 10 S 2.68 41.71 5.54 -107.50 -0.60 41.11 16 11 O -0.96 -16.78 17.45 -57.17 -1.00 -17.78 16 12 O -0.86 -17.16 13.43 -66.88 -0.90 -18.06 16 13 C -0.62 -6.49 3.81 -39.58 -0.15 -6.64 16 14 C -0.01 -0.04 7.66 -39.58 -0.30 -0.34 16 15 C -0.08 -0.33 9.92 -39.58 -0.39 -0.73 16 16 C -0.07 -0.44 8.62 -39.59 -0.34 -0.78 16 17 C 0.34 3.67 4.82 -39.59 -0.19 3.48 16 18 F -0.14 -2.66 16.66 2.25 0.04 -2.62 16 19 F -0.17 -2.73 15.32 2.25 0.03 -2.70 16 20 F -0.16 -2.62 15.30 2.25 0.03 -2.58 16 21 F -0.18 -2.70 15.31 2.25 0.03 -2.67 16 22 F -0.15 -2.59 15.32 2.25 0.03 -2.55 16 23 C -0.01 -0.16 6.47 -39.58 -0.26 -0.41 16 24 H 0.06 0.51 8.14 -51.93 -0.42 0.09 16 25 H 0.05 0.45 4.91 -51.93 -0.26 0.19 16 26 H 0.05 0.40 6.10 -51.93 -0.32 0.08 16 27 H 0.07 0.76 8.14 -51.93 -0.42 0.33 16 28 H 0.08 0.79 8.14 -51.93 -0.42 0.37 16 29 H 0.06 1.25 8.14 -51.93 -0.42 0.82 16 30 H 0.07 1.34 8.14 -51.93 -0.42 0.92 16 31 H 0.41 5.70 8.96 -34.47 -0.31 5.39 16 32 H 0.19 1.16 7.50 -52.49 -0.39 0.76 16 33 H 0.19 -0.01 8.06 -52.49 -0.42 -0.44 16 34 H 0.18 0.90 7.40 -52.48 -0.39 0.51 16 35 H 0.19 2.04 7.10 -52.48 -0.37 1.67 16 LS Contribution 318.41 15.07 4.80 4.80 Total: -1.00 -44.49 318.41 -4.69 -49.17 By element: Atomic # 1 Polarization: 16.70 SS G_CDS: -4.95 Total: 11.75 kcal Atomic # 6 Polarization: 5.89 SS G_CDS: -1.47 Total: 4.42 kcal Atomic # 7 Polarization: -16.64 SS G_CDS: -0.02 Total: -16.66 kcal Atomic # 8 Polarization: -78.85 SS G_CDS: -2.62 Total: -81.47 kcal Atomic # 9 Polarization: -13.29 SS G_CDS: 0.18 Total: -13.12 kcal Atomic # 16 Polarization: 41.71 SS G_CDS: -0.60 Total: 41.11 kcal Total LS contribution 4.80 Total: 4.80 kcal Total: -44.49 -4.69 -49.17 kcal The number of atoms in the molecule is 35 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. REAL300008200059.mol2 36 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 253.258 kcal (2) G-P(sol) polarization free energy of solvation -44.486 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 208.773 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.685 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.171 kcal (6) G-S(sol) free energy of system = (1) + (5) 204.087 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.70 seconds