Wall clock time and date at job start Wed Jan 15 2020 11:32:36 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 1.53006 * 1 3 3 C 1.50698 * 109.47184 * 2 1 4 4 O 1.21927 * 119.99360 * 110.00260 * 3 2 1 5 5 O 1.21916 * 120.00497 * 290.00598 * 3 2 1 6 6 N 1.46500 * 109.47249 * 120.00680 * 2 1 3 7 7 C 1.46502 * 119.99711 * 299.99999 * 6 2 1 8 8 S 1.65594 * 120.00414 * 119.99671 * 6 2 1 9 9 O 1.42095 * 106.40343 * 203.53804 * 8 6 2 10 10 O 1.42099 * 106.40342 * 336.46210 * 8 6 2 11 11 C 1.76207 * 107.21640 * 89.99855 * 8 6 2 12 12 C 1.38238 * 119.99844 * 270.27353 * 11 8 6 13 13 C 1.38233 * 119.99756 * 179.97438 * 12 11 8 14 14 C 1.38233 * 120.00172 * 359.97438 * 13 12 11 15 Xx 1.80994 * 120.00109 * 179.97438 * 14 13 12 16 15 F 9.03907 * 174.06924 * 62.44603 * 2 1 3 17 16 F 1.60995 * 90.00458 * 134.99595 * 15 14 13 18 17 F 1.61007 * 89.99828 * 314.99576 * 15 14 13 19 18 F 1.60998 * 90.00060 * 224.99868 * 15 14 13 20 19 F 1.60997 * 90.00226 * 44.99454 * 15 14 13 21 20 C 1.38236 * 119.99752 * 359.94856 * 14 13 12 22 21 C 1.38229 * 120.00064 * 90.00498 * 11 8 6 23 22 H 1.09001 * 109.47002 * 299.99404 * 1 2 3 24 23 H 1.08993 * 109.46955 * 59.99842 * 1 2 3 25 24 H 1.09000 * 109.47050 * 179.97438 * 1 2 3 26 25 H 1.09001 * 109.46998 * 240.00038 * 2 1 3 27 26 H 1.08993 * 109.47565 * 90.00263 * 7 6 2 28 27 H 1.09007 * 109.46761 * 210.00296 * 7 6 2 29 28 H 1.09006 * 109.47241 * 329.99804 * 7 6 2 30 29 H 1.08000 * 120.00077 * 359.97438 * 12 11 8 31 30 H 1.08001 * 119.99486 * 179.97438 * 13 12 11 32 31 H 1.08000 * 119.99648 * 180.02562 * 21 14 13 33 32 H 1.08004 * 119.99963 * 0.19794 * 22 11 8 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 2.0324 1.4208 0.0000 4 8 2.5761 1.8750 0.9923 5 8 1.8951 2.1160 -0.9921 6 7 2.0184 -0.6907 1.1961 7 6 1.6645 -0.1903 2.5267 8 16 2.9704 -2.0371 1.0441 9 8 2.8228 -2.7714 2.2517 10 8 2.6904 -2.5840 -0.2372 11 6 4.6445 -1.4895 0.9962 12 6 5.2360 -1.1795 -0.2142 13 6 6.5492 -0.7494 -0.2517 14 6 7.2707 -0.6287 0.9212 15 9 10.5208 0.4320 0.8280 16 9 8.7023 0.9228 2.1093 17 9 9.2784 -1.0552 -0.3654 18 9 9.4018 -1.2340 1.9011 19 9 8.5789 1.1016 -0.1571 20 6 6.6787 -0.9371 2.1317 21 6 5.3647 -1.3645 2.1694 22 1 -0.3633 0.5137 0.8901 23 1 -0.3633 0.5138 -0.8899 24 1 -0.3633 -1.0277 -0.0005 25 1 1.8934 -0.5138 -0.8900 26 1 0.7377 -0.6595 2.8567 27 1 2.4630 -0.4296 3.2291 28 1 1.5296 0.8905 2.4844 29 1 4.6721 -1.2734 -1.1305 30 1 7.0113 -0.5077 -1.1974 31 1 7.2423 -0.8424 3.0481 32 1 4.9022 -1.6056 3.1152 RHF calculation, no. of doubly occupied orbitals= 61 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 REAL300010780759.mol2 33 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 11:32:36 Heat of formation + Delta-G solvation = 213.892430 kcal Electronic energy + Delta-G solvation = -30570.940786 eV Core-core repulsion = 25055.544675 eV Total energy + Delta-G solvation = -5515.396111 eV No. of doubly occupied orbitals = 61 Molecular weight (most abundant/longest-lived isotopes) = 336.051 amu Computer time = 6.32 seconds Orbital eigenvalues (eV) -43.30099 -43.25278 -42.70384 -42.40832 -42.37164 -40.15320 -38.07272 -37.35657 -35.94768 -35.21186 -32.49997 -32.19061 -31.84647 -30.05113 -26.08296 -23.80523 -23.48532 -22.86588 -19.61129 -18.42454 -17.88203 -17.42903 -16.54970 -15.71343 -15.50392 -15.38929 -14.67349 -14.56843 -14.41492 -14.15740 -14.08048 -13.77427 -13.69373 -13.38071 -13.18439 -13.10044 -12.93574 -12.83471 -12.78862 -12.54981 -12.44364 -12.35188 -12.25485 -12.23005 -12.18320 -12.07805 -11.95568 -11.79280 -11.58766 -11.49587 -11.23469 -10.92582 -10.88064 -10.73364 -10.32445 -10.06977 -9.82028 -9.14373 -7.86928 -7.75582 -7.09404 -3.98275 -3.61408 -2.33175 -0.31864 0.25271 0.32100 2.35618 2.96708 3.50459 3.62924 3.67972 3.84778 4.26387 4.56136 4.68256 4.75978 4.93494 5.02812 5.05398 5.29636 5.35434 5.59270 5.76475 5.90815 5.95492 6.06033 6.16503 6.45775 6.52400 6.63693 6.85297 6.95493 10.26575 10.63754 Molecular weight = 336.05amu Principal moments of inertia in cm(-1) A = 0.016849 B = 0.004510 C = 0.004098 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1661.402848 B = 6207.054702 C = 6830.244197 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.135 4.135 2 C 0.065 3.935 3 C 0.488 3.512 4 O -0.679 6.679 5 O -0.688 6.688 6 N -0.955 5.955 7 C 0.095 3.905 8 S 2.687 3.313 9 O -0.949 6.949 10 O -0.946 6.946 11 C -0.665 4.665 12 C 0.040 3.960 13 C -0.128 4.128 14 C 0.411 3.589 15 F -0.021 7.021 16 F -0.224 7.224 17 F -0.236 7.236 18 F -0.130 7.130 19 F -0.166 7.166 20 C -0.130 4.130 21 C 0.035 3.965 22 H 0.056 0.944 23 H 0.071 0.929 24 H 0.048 0.952 25 H 0.095 0.905 26 H 0.047 0.953 27 H 0.058 0.942 28 H 0.106 0.894 29 H 0.189 0.811 30 H 0.187 0.813 31 H 0.185 0.815 32 H 0.189 0.811 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.680 -10.547 4.485 11.770 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 -0.194 4.194 2 C -0.042 4.042 3 C 0.321 3.679 4 O -0.595 6.595 5 O -0.603 6.603 6 N -0.797 5.797 7 C -0.051 4.051 8 S 2.772 3.228 9 O -0.939 6.939 10 O -0.936 6.936 11 C -0.745 4.745 12 C 0.022 3.978 13 C -0.146 4.146 14 C 0.403 3.597 15 F -0.021 7.021 16 F -0.222 7.222 17 F -0.233 7.233 18 F -0.129 7.129 19 F -0.164 7.164 20 C -0.148 4.148 21 C 0.017 3.983 22 H 0.075 0.925 23 H 0.090 0.910 24 H 0.067 0.933 25 H 0.113 0.887 26 H 0.066 0.934 27 H 0.077 0.923 28 H 0.124 0.876 29 H 0.206 0.794 30 H 0.204 0.796 31 H 0.202 0.798 32 H 0.206 0.794 Dipole moment (debyes) X Y Z Total from point charges 2.582 -10.971 4.431 12.111 hybrid contribution 1.911 0.739 -0.062 2.050 sum 4.493 -10.233 4.369 11.999 Atomic orbital electron populations 1.21763 0.94160 1.00806 1.02698 1.22602 0.96375 1.00647 0.84623 1.18370 0.78905 0.85039 0.85567 1.90596 1.53165 1.75689 1.40033 1.90700 1.67307 1.61541 1.40742 1.56937 1.61771 1.47367 1.13599 1.21593 0.99028 1.04111 0.80320 1.02522 0.72644 0.73738 0.73903 1.93584 1.85065 1.68721 1.46539 1.93594 1.82870 1.76046 1.41104 1.32195 1.29152 1.14367 0.98803 1.21240 0.88726 0.88876 0.98977 1.21937 0.91613 1.01333 0.99689 1.27117 0.42644 0.95125 0.94785 1.99965 1.14340 1.97373 1.90377 1.99927 1.88967 1.37985 1.95277 1.99927 1.97184 1.99562 1.26607 1.99955 1.95349 1.67964 1.49629 1.99919 1.30526 1.95256 1.90707 1.21929 0.93736 1.01226 0.97958 1.21181 0.87538 0.90380 0.99237 0.92519 0.91036 0.93309 0.88727 0.93421 0.92296 0.87610 0.79426 0.79551 0.79772 0.79387 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 170. 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 -0.13 -2.43 9.18 37.16 0.34 -2.09 16 2 C 0.07 1.35 3.12 -69.08 -0.22 1.13 16 3 C 0.49 13.39 7.19 36.00 0.26 13.64 16 4 O -0.68 -19.76 14.99 -20.23 -0.30 -20.07 16 5 O -0.69 -21.74 18.00 -20.22 -0.36 -22.10 16 6 N -0.96 -16.56 2.92 -115.84 -0.34 -16.90 16 7 C 0.09 1.49 8.90 59.85 0.53 2.03 16 8 S 2.69 39.37 5.64 -107.50 -0.61 38.76 16 9 O -0.95 -14.00 16.35 -57.17 -0.94 -14.94 16 10 O -0.95 -15.25 15.85 -57.17 -0.91 -16.16 16 11 C -0.66 -8.51 5.97 -39.58 -0.24 -8.75 16 12 C 0.04 0.50 9.52 -39.58 -0.38 0.12 16 13 C -0.13 -1.59 8.62 -39.58 -0.34 -1.94 16 14 C 0.41 5.68 4.82 -39.58 -0.19 5.49 16 15 F -0.02 -0.39 16.66 2.25 0.04 -0.36 16 16 F -0.22 -4.16 15.31 2.25 0.03 -4.13 16 17 F -0.24 -4.18 15.31 2.25 0.03 -4.14 16 18 F -0.13 -2.13 15.31 2.25 0.03 -2.09 16 19 F -0.17 -3.17 15.31 2.25 0.03 -3.13 16 20 C -0.13 -1.46 8.62 -39.58 -0.34 -1.80 16 21 C 0.04 0.37 9.52 -39.59 -0.38 0.00 16 22 H 0.06 0.99 7.67 -51.93 -0.40 0.59 16 23 H 0.07 1.31 8.14 -51.93 -0.42 0.89 16 24 H 0.05 0.74 8.14 -51.93 -0.42 0.32 16 25 H 0.09 1.85 6.91 -51.93 -0.36 1.49 16 26 H 0.05 0.64 8.14 -51.93 -0.42 0.21 16 27 H 0.06 0.76 7.79 -51.92 -0.40 0.36 16 28 H 0.11 2.01 5.94 -51.93 -0.31 1.70 16 29 H 0.19 1.97 7.62 -52.49 -0.40 1.57 16 30 H 0.19 2.06 7.40 -52.49 -0.39 1.68 16 31 H 0.19 1.66 7.40 -52.49 -0.39 1.28 16 32 H 0.19 1.41 7.62 -52.48 -0.40 1.01 16 LS Contribution 309.90 15.07 4.67 4.67 Total: -1.00 -37.79 309.90 -3.87 -41.66 By element: Atomic # 1 Polarization: 15.40 SS G_CDS: -4.32 Total: 11.08 kcal Atomic # 6 Polarization: 8.78 SS G_CDS: -0.95 Total: 7.83 kcal Atomic # 7 Polarization: -16.56 SS G_CDS: -0.34 Total: -16.90 kcal Atomic # 8 Polarization: -70.75 SS G_CDS: -2.51 Total: -73.26 kcal Atomic # 9 Polarization: -14.02 SS G_CDS: 0.18 Total: -13.85 kcal Atomic # 16 Polarization: 39.37 SS G_CDS: -0.61 Total: 38.76 kcal Total LS contribution 4.67 Total: 4.67 kcal Total: -37.79 -3.87 -41.66 kcal The number of atoms in the molecule is 32 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. REAL300010780759.mol2 33 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 255.551 kcal (2) G-P(sol) polarization free energy of solvation -37.790 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 217.761 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.869 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -41.659 kcal (6) G-S(sol) free energy of system = (1) + (5) 213.892 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 6.33 seconds