Wall clock time and date at job start Thu Jan 16 2020 21:12:03 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 O 2 2 C 1.21923 * 1 3 3 O 1.21924 * 119.99531 * 2 1 4 4 C 1.50693 * 120.00508 * 179.73053 * 2 1 3 5 5 C 1.53004 * 109.47217 * 359.97438 * 4 2 1 6 6 H 1.09001 * 109.47178 * 305.01036 * 5 4 2 7 7 O 1.42903 * 109.46562 * 64.99944 * 5 4 2 8 8 C 1.52993 * 109.47634 * 185.00031 * 5 4 2 9 9 N 1.46499 * 109.47444 * 179.97438 * 8 5 4 10 10 S 1.65595 * 120.00022 * 165.00124 * 9 8 5 11 11 O 1.42105 * 106.40425 * 178.54452 * 10 9 8 12 12 O 1.42102 * 106.40343 * 311.46062 * 10 9 8 13 13 C 1.76203 * 107.21883 * 65.00288 * 10 9 8 14 14 C 1.38233 * 119.99866 * 270.27048 * 13 10 9 15 15 C 1.38235 * 119.99839 * 179.97438 * 14 13 10 16 16 C 1.38233 * 119.99885 * 359.97438 * 15 14 13 17 Xx 1.81003 * 120.00093 * 179.97438 * 16 15 14 18 17 F 9.79238 * 138.26968 * 67.43223 * 5 1 2 19 18 F 1.60997 * 90.00119 * 135.00346 * 17 16 15 20 19 F 1.61007 * 89.99696 * 315.00054 * 17 16 15 21 20 F 1.61003 * 89.99959 * 225.00401 * 17 16 15 22 21 F 1.60995 * 89.99856 * 45.00035 * 17 16 15 23 22 C 1.38234 * 120.00131 * 359.95699 * 16 15 14 24 23 C 1.38235 * 119.99661 * 89.99898 * 13 10 9 25 24 H 1.08996 * 109.48014 * 119.99946 * 4 2 1 26 25 H 1.09003 * 109.47072 * 240.00388 * 4 2 1 27 26 H 0.96704 * 114.00054 * 60.00720 * 7 5 4 28 27 H 1.09000 * 109.47192 * 300.00961 * 8 5 4 29 28 H 1.09011 * 109.47038 * 60.00307 * 8 5 4 30 29 H 0.97002 * 119.99684 * 345.00858 * 9 8 5 31 30 H 1.08001 * 120.00087 * 359.97438 * 14 13 10 32 31 H 1.07996 * 120.00179 * 179.97438 * 15 14 13 33 32 H 1.08009 * 120.00047 * 180.02562 * 23 16 15 34 33 H 1.08002 * 120.00388 * 0.20904 * 24 13 10 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3050 0.0061 5 6 0.9787 -2.4680 0.0123 6 1 0.2947 -2.3570 0.8537 7 8 0.2359 -2.4660 -1.2086 8 6 1.7395 -3.7887 0.1442 9 7 0.7876 -4.9023 0.1507 10 16 1.3229 -6.4506 -0.0908 11 8 0.1803 -7.2900 0.0065 12 8 2.1627 -6.4108 -1.2364 13 6 2.3603 -6.8624 1.2726 14 6 3.7158 -6.5977 1.2143 15 6 4.5296 -6.9203 2.2842 16 6 3.9878 -7.5070 3.4124 17 9 5.9978 -8.3093 6.0603 18 9 3.9702 -7.3041 5.8263 19 9 6.1367 -8.5561 3.7996 20 9 4.3323 -9.3649 4.9284 21 9 5.7747 -6.4953 4.6976 22 6 2.6321 -7.7704 3.4713 23 6 1.8177 -7.4450 2.4027 24 1 2.5995 -1.3670 -0.8835 25 1 2.5994 -1.3585 0.8964 26 1 0.7817 -2.5614 -2.0012 27 1 2.4235 -3.8997 -0.6973 28 1 2.3061 -3.7902 1.0755 29 1 -0.1563 -4.7325 0.2963 30 1 4.1390 -6.1389 0.3330 31 1 5.5887 -6.7139 2.2385 32 1 2.2087 -8.2285 4.3530 33 1 0.7585 -7.6508 2.4486 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 REAL300017613118.mol2 34 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 21:12:03 Heat of formation + Delta-G solvation = 154.717799 kcal Electronic energy + Delta-G solvation = -31535.375392 eV Core-core repulsion = 25698.731084 eV Total energy + Delta-G solvation = -5836.644308 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 352.051 amu Computer time = 7.39 seconds Orbital eigenvalues (eV) -43.73155 -43.67230 -43.07185 -42.78550 -42.69980 -40.65119 -38.22042 -37.76705 -36.44308 -36.40544 -34.39256 -32.66813 -32.34019 -32.17026 -30.35623 -26.01743 -24.28572 -23.98914 -21.72357 -20.25468 -18.99919 -18.05108 -17.92070 -17.05278 -16.39709 -16.18149 -15.93588 -15.53643 -15.46301 -15.03515 -14.81070 -14.57369 -14.49926 -14.12525 -14.06984 -13.79674 -13.61756 -13.55326 -13.48682 -13.39801 -13.20535 -12.92219 -12.83759 -12.67144 -12.66569 -12.64642 -12.56477 -12.47775 -12.45466 -12.31793 -12.04965 -11.90751 -11.59661 -11.30579 -10.80130 -10.74360 -10.56587 -10.43985 -10.20909 -9.98434 -9.46262 -7.60708 -7.50097 -7.09270 -4.32969 -3.99976 -2.74963 -0.82971 -0.24591 -0.23217 1.85564 2.47713 3.04274 3.12727 3.21356 3.36577 3.75559 4.10873 4.24322 4.28779 4.56339 4.58446 4.65920 4.80533 4.85083 5.10727 5.12266 5.28074 5.39339 5.59679 5.95543 6.15463 6.50338 6.63679 6.82765 6.85087 8.22276 10.56460 10.93463 Molecular weight = 352.05amu Principal moments of inertia in cm(-1) A = 0.012562 B = 0.003176 C = 0.002747 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2228.363484 B = 8813.114870 C =10190.782642 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.681 6.681 2 C 0.492 3.508 3 O -0.707 6.707 4 C -0.219 4.219 5 C 0.128 3.872 6 H 0.106 0.894 7 O -0.537 6.537 8 C 0.071 3.929 9 N -1.097 6.097 10 S 2.699 3.301 11 O -0.944 6.944 12 O -0.938 6.938 13 C -0.676 4.676 14 C 0.032 3.968 15 C -0.128 4.128 16 C 0.408 3.592 17 F 0.001 6.999 18 F -0.225 7.225 19 F -0.238 7.238 20 F -0.177 7.177 21 F -0.115 7.115 22 C -0.130 4.130 23 C 0.035 3.965 24 H 0.065 0.935 25 H 0.068 0.932 26 H 0.362 0.638 27 H 0.084 0.916 28 H 0.073 0.927 29 H 0.429 0.571 30 H 0.192 0.808 31 H 0.188 0.812 32 H 0.188 0.812 33 H 0.191 0.809 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 5.152 -22.672 3.580 23.524 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 -0.596 6.596 2 C 0.327 3.673 3 O -0.624 6.624 4 C -0.260 4.260 5 C 0.067 3.933 6 H 0.124 0.876 7 O -0.340 6.340 8 C -0.055 4.055 9 N -0.861 5.861 10 S 2.782 3.218 11 O -0.934 6.934 12 O -0.928 6.928 13 C -0.756 4.756 14 C 0.013 3.987 15 C -0.147 4.147 16 C 0.400 3.600 17 F 0.002 6.998 18 F -0.222 7.222 19 F -0.235 7.235 20 F -0.176 7.176 21 F -0.114 7.114 22 C -0.148 4.148 23 C 0.016 3.984 24 H 0.083 0.917 25 H 0.087 0.913 26 H 0.207 0.793 27 H 0.103 0.897 28 H 0.091 0.909 29 H 0.266 0.734 30 H 0.209 0.791 31 H 0.205 0.795 32 H 0.205 0.795 33 H 0.208 0.792 Dipole moment (debyes) X Y Z Total from point charges 4.453 -22.845 3.311 23.509 hybrid contribution 1.755 -0.586 1.645 2.476 sum 6.209 -23.432 4.955 24.742 Atomic orbital electron populations 1.90660 1.17509 1.90258 1.61177 1.18063 0.86512 0.85910 0.76820 1.90646 1.74208 1.34362 1.63230 1.23399 0.99902 1.01083 1.01665 1.21757 0.93613 0.88827 0.89072 0.87641 1.86701 1.36573 1.95980 1.14733 1.22487 0.92029 0.88581 1.02390 1.55294 1.18749 1.22193 1.89858 1.02253 0.73386 0.72757 0.73453 1.93641 1.47948 1.65422 1.86364 1.93644 1.69263 1.86213 1.43652 1.32100 1.10245 1.12567 1.20734 1.21311 0.89800 0.92150 0.95393 1.22012 1.05854 0.99396 0.87406 1.27115 0.74725 0.96639 0.61505 1.99968 1.48446 1.90190 1.61232 1.99927 1.54902 1.92808 1.74515 1.99926 1.91824 1.48868 1.82892 1.99916 1.58926 1.89275 1.69449 1.99956 1.59717 1.87269 1.64441 1.21967 0.87713 1.02532 1.02623 1.21252 1.00621 0.90000 0.86497 0.91665 0.91330 0.79259 0.89738 0.90888 0.73355 0.79109 0.79511 0.79464 0.79198 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 145. 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 -0.68 -23.04 16.32 -25.28 -0.41 -23.45 16 2 C 0.49 15.26 7.93 36.00 0.29 15.55 16 3 O -0.71 -24.82 18.00 -20.23 -0.36 -25.18 16 4 C -0.22 -4.67 5.46 -27.88 -0.15 -4.82 16 5 C 0.13 2.17 2.60 -26.73 -0.07 2.11 16 6 H 0.11 1.95 7.95 -51.93 -0.41 1.53 16 7 O -0.54 -9.88 12.43 -49.63 -0.62 -10.50 16 8 C 0.07 0.73 5.89 -4.05 -0.02 0.71 16 9 N -1.10 -9.27 5.86 -10.61 -0.06 -9.33 16 10 S 2.70 20.27 5.74 -107.50 -0.62 19.66 16 11 O -0.94 -9.07 17.28 -57.17 -0.99 -10.06 16 12 O -0.94 -9.35 16.76 -57.17 -0.96 -10.31 16 13 C -0.68 -3.51 5.95 -39.58 -0.24 -3.75 16 14 C 0.03 0.14 9.52 -39.58 -0.38 -0.24 16 15 C -0.13 -0.73 8.62 -39.58 -0.34 -1.07 16 16 C 0.41 3.27 4.82 -39.58 -0.19 3.08 16 17 F 0.00 0.02 16.66 2.25 0.04 0.06 16 18 F -0.22 -3.10 15.31 2.25 0.03 -3.06 16 19 F -0.24 -3.26 15.32 2.25 0.03 -3.22 16 20 F -0.18 -2.38 15.30 2.25 0.03 -2.35 16 21 F -0.11 -1.49 15.32 2.25 0.03 -1.46 16 22 C -0.13 -0.73 8.62 -39.58 -0.34 -1.07 16 23 C 0.03 0.15 9.52 -39.58 -0.38 -0.23 16 24 H 0.06 1.26 8.14 -51.93 -0.42 0.83 16 25 H 0.07 1.31 8.14 -51.93 -0.42 0.88 16 26 H 0.36 5.29 9.05 45.56 0.41 5.70 16 27 H 0.08 0.75 7.75 -51.93 -0.40 0.35 16 28 H 0.07 0.57 8.14 -51.92 -0.42 0.14 16 29 H 0.43 3.58 8.65 -34.47 -0.30 3.28 16 30 H 0.19 0.41 7.62 -52.49 -0.40 0.01 16 31 H 0.19 0.84 7.40 -52.49 -0.39 0.45 16 32 H 0.19 0.85 7.40 -52.48 -0.39 0.46 16 33 H 0.19 0.32 7.62 -52.49 -0.40 -0.08 16 LS Contribution 327.10 15.07 4.93 4.93 Total: -1.00 -46.17 327.10 -4.28 -50.46 By element: Atomic # 1 Polarization: 17.11 SS G_CDS: -3.55 Total: 13.57 kcal Atomic # 6 Polarization: 12.09 SS G_CDS: -1.82 Total: 10.27 kcal Atomic # 7 Polarization: -9.27 SS G_CDS: -0.06 Total: -9.33 kcal Atomic # 8 Polarization: -76.17 SS G_CDS: -3.34 Total: -79.51 kcal Atomic # 9 Polarization: -10.21 SS G_CDS: 0.18 Total: -10.03 kcal Atomic # 16 Polarization: 20.27 SS G_CDS: -0.62 Total: 19.66 kcal Total LS contribution 4.93 Total: 4.93 kcal Total: -46.17 -4.28 -50.46 kcal The number of atoms in the molecule is 33 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. REAL300017613118.mol2 34 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 205.174 kcal (2) G-P(sol) polarization free energy of solvation -46.173 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 159.001 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.283 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -50.456 kcal (6) G-S(sol) free energy of system = (1) + (5) 154.718 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 7.39 seconds