Wall clock time and date at job start Mon Jan 13 2020 23:13:23 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 1.53001 * 109.47487 * 69.99432 * 4 2 1 6 6 C 1.53000 * 109.47338 * 185.00127 * 5 4 2 7 7 C 1.53000 * 117.49753 * 116.37921 * 6 5 4 8 8 C 1.52999 * 117.49744 * 185.00343 * 6 5 4 9 9 N 1.46500 * 109.47468 * 190.00284 * 4 2 1 10 10 S 1.65597 * 120.00296 * 94.99405 * 9 4 2 11 11 O 1.42108 * 106.40190 * 178.53899 * 10 9 4 12 12 O 1.42096 * 106.40527 * 311.46224 * 10 9 4 13 13 C 1.76200 * 107.21774 * 65.00275 * 10 9 4 14 14 C 1.38231 * 119.99852 * 270.27267 * 13 10 9 15 15 C 1.38242 * 119.99602 * 179.97438 * 14 13 10 16 16 C 1.38223 * 120.00225 * 359.97438 * 15 14 13 17 Xx 1.81007 * 120.00064 * 179.97438 * 16 15 14 18 17 F 9.86204 * 102.41339 * 154.66430 * 2 1 3 19 18 F 1.61002 * 89.99911 * 134.99893 * 17 16 15 20 19 F 1.60996 * 90.00021 * 315.00352 * 17 16 15 21 20 F 1.60994 * 90.00023 * 225.00129 * 17 16 15 22 21 F 1.61003 * 89.99671 * 44.99899 * 17 16 15 23 22 C 1.38237 * 120.00265 * 359.95801 * 16 15 14 24 23 C 1.38229 * 119.99662 * 359.85601 * 23 16 15 25 24 H 1.09007 * 109.47218 * 309.99667 * 4 2 1 26 25 H 1.08998 * 109.47201 * 305.00841 * 5 4 2 27 26 H 1.09003 * 109.46446 * 65.00405 * 5 4 2 28 27 H 1.09003 * 115.55076 * 330.67315 * 6 5 4 29 28 H 1.08997 * 117.50010 * 214.98172 * 7 6 5 30 29 H 1.09001 * 117.49667 * 0.02562 * 7 6 5 31 30 H 1.08995 * 117.49916 * 359.97438 * 8 6 5 32 31 H 1.09004 * 117.49553 * 145.02545 * 8 6 5 33 32 H 0.97000 * 119.99688 * 274.99771 * 9 4 2 34 33 H 1.07999 * 120.00553 * 359.97438 * 14 13 10 35 34 H 1.08001 * 119.99254 * 179.97438 * 15 14 13 36 35 H 1.08003 * 120.00005 * 180.02562 * 23 16 15 37 36 H 1.07999 * 119.99894 * 180.02562 * 24 23 16 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 1.8005 -1.9998 -1.3460 6 6 2.4602 -3.3795 -1.2982 7 6 1.5548 -4.6016 -1.4646 8 6 2.4991 -4.1893 -2.5957 9 7 3.3950 -1.0466 0.2448 10 16 4.0073 -1.1405 1.7806 11 8 5.3993 -0.8748 1.6745 12 8 3.1328 -0.3857 2.6081 13 6 3.8591 -2.8178 2.2995 14 6 2.7131 -3.2428 2.9451 15 6 2.5967 -4.5590 3.3518 16 6 3.6259 -5.4500 3.1123 17 9 3.3392 -8.7051 4.1215 18 9 4.0414 -7.6639 2.2209 19 9 2.9059 -6.6823 5.0697 20 9 4.9741 -7.1256 4.2271 21 9 1.9732 -7.2204 3.0636 22 6 4.7714 -5.0253 2.4654 23 6 4.8862 -3.7102 2.0553 24 1 1.5825 -1.9463 0.7965 25 1 0.7385 -2.1122 -1.5641 26 1 2.2700 -1.3995 -2.1254 27 1 3.3104 -3.4709 -0.6222 28 1 1.8091 -5.4973 -0.8979 29 1 0.4893 -4.4226 -1.6085 30 1 2.0543 -3.7394 -3.4833 31 1 3.3746 -4.8139 -2.7732 32 1 3.9779 -0.8205 -0.4967 33 1 1.9087 -2.5468 3.1319 34 1 1.7015 -4.8909 3.8566 35 1 5.5754 -5.7216 2.2779 36 1 5.7809 -3.3785 1.5496 RHF calculation, no. of doubly occupied orbitals= 66 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE 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 REAL300007991419.mol2 37 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 23:13:23 Heat of formation + Delta-G solvation = 227.849479 kcal Electronic energy + Delta-G solvation = -34278.269050 eV Core-core repulsion = 28479.714403 eV Total energy + Delta-G solvation = -5798.554647 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 41.51 seconds Orbital eigenvalues (eV) -43.17663 -43.05081 -42.94524 -42.87523 -42.61932 -40.48777 -38.36864 -37.24909 -36.83159 -35.82312 -34.31785 -32.48555 -32.36342 -32.12013 -29.24518 -24.21185 -23.90854 -23.74710 -22.33218 -20.32079 -19.90944 -18.74165 -18.15928 -17.38117 -16.77537 -15.98080 -15.87388 -15.51517 -15.33539 -14.87110 -14.74265 -14.63133 -14.41072 -13.95961 -13.72849 -13.57306 -13.39349 -13.31153 -13.28023 -13.09427 -12.94630 -12.89731 -12.79367 -12.75512 -12.63265 -12.60647 -12.41584 -12.38964 -12.06407 -11.96659 -11.67438 -11.52855 -11.42768 -11.22675 -11.16536 -11.01974 -10.71371 -10.70669 -10.37829 -10.19979 -10.18586 -9.90600 -9.75103 -7.78764 -7.65092 -7.08926 -4.11369 -3.61552 -2.70274 -0.63342 -0.06063 0.26262 2.06807 3.06838 3.16565 3.39478 3.58683 3.69169 3.84457 3.99483 4.43753 4.46675 4.58627 4.63337 4.77165 4.81477 4.94338 5.00178 5.09482 5.16090 5.31938 5.39214 5.64621 5.72175 5.79987 5.89679 6.00169 6.13106 6.16928 6.44266 6.55329 6.59549 7.30054 10.39028 10.74854 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.012174 B = 0.004097 C = 0.003633 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2299.387448 B = 6833.245806 C = 7704.751297 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.691 6.691 2 C 0.489 3.511 3 O -0.674 6.674 4 C 0.085 3.915 5 C -0.079 4.079 6 C -0.151 4.151 7 C -0.184 4.184 8 C -0.182 4.182 9 N -1.071 6.071 10 S 2.690 3.310 11 O -0.954 6.954 12 O -0.920 6.920 13 C -0.672 4.672 14 C 0.039 3.961 15 C -0.129 4.129 16 C 0.418 3.582 17 F -0.134 7.134 18 F -0.172 7.172 19 F -0.168 7.168 20 F -0.173 7.173 21 F -0.162 7.162 22 C -0.133 4.133 23 C 0.035 3.965 24 H 0.076 0.924 25 H 0.084 0.916 26 H 0.072 0.928 27 H 0.097 0.903 28 H 0.088 0.912 29 H 0.097 0.903 30 H 0.094 0.906 31 H 0.089 0.911 32 H 0.420 0.580 33 H 0.197 0.803 34 H 0.194 0.806 35 H 0.192 0.808 36 H 0.194 0.806 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 8.678 -10.815 0.929 13.897 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 -0.607 6.607 2 C 0.321 3.679 3 O -0.588 6.588 4 C -0.024 4.024 5 C -0.118 4.118 6 C -0.169 4.169 7 C -0.221 4.221 8 C -0.219 4.219 9 N -0.835 5.835 10 S 2.770 3.230 11 O -0.944 6.944 12 O -0.909 6.909 13 C -0.751 4.751 14 C 0.021 3.979 15 C -0.146 4.146 16 C 0.411 3.589 17 F -0.134 7.134 18 F -0.171 7.171 19 F -0.166 7.166 20 F -0.172 7.172 21 F -0.160 7.160 22 C -0.151 4.151 23 C 0.017 3.983 24 H 0.094 0.906 25 H 0.103 0.897 26 H 0.091 0.909 27 H 0.115 0.885 28 H 0.106 0.894 29 H 0.115 0.885 30 H 0.113 0.887 31 H 0.108 0.892 32 H 0.255 0.745 33 H 0.214 0.786 34 H 0.211 0.789 35 H 0.209 0.791 36 H 0.210 0.790 Dipole moment (debyes) X Y Z Total from point charges 8.672 -9.847 1.586 13.217 hybrid contribution 0.125 -2.655 0.091 2.660 sum 8.797 -12.503 1.678 15.379 Atomic orbital electron populations 1.90689 1.17447 1.89762 1.62807 1.18320 0.86226 0.86180 0.77136 1.90656 1.73824 1.33369 1.60978 1.22484 0.79191 1.03152 0.97594 1.21241 1.01460 0.92235 0.96901 1.22438 1.01367 0.92907 1.00206 1.23060 0.97670 0.98572 1.02815 1.22935 1.01917 1.03918 0.93091 1.54970 1.17767 1.84833 1.25899 1.02627 0.73650 0.72763 0.73927 1.93588 1.31365 1.82932 1.86519 1.93688 1.66269 1.63941 1.67022 1.32495 1.01063 1.30042 1.11452 1.21475 0.96977 0.90082 0.89341 1.22123 1.01124 0.88531 1.02871 1.27231 0.96200 0.38775 0.96662 2.00000 1.84932 1.91883 1.36564 1.99921 1.98713 1.96772 1.21648 1.99921 1.97735 1.79449 1.39492 1.99920 1.64176 1.86139 1.66931 1.99923 1.66876 1.98419 1.50818 1.22057 0.97995 0.96263 0.98774 1.21288 0.98542 0.85722 0.92750 0.90596 0.89730 0.90906 0.88513 0.89384 0.88478 0.88738 0.89223 0.74460 0.78598 0.78923 0.79116 0.78955 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 893. 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 -0.69 -22.06 18.00 -20.23 -0.36 -22.42 16 2 C 0.49 13.78 7.36 36.00 0.26 14.05 16 3 O -0.67 -21.28 17.36 -20.23 -0.35 -21.63 16 4 C 0.08 1.61 2.63 -69.09 -0.18 1.43 16 5 C -0.08 -1.27 5.08 -26.73 -0.14 -1.40 16 6 C -0.15 -1.82 5.61 -90.62 -0.51 -2.32 16 7 C -0.18 -2.10 10.18 -26.73 -0.27 -2.37 16 8 C -0.18 -1.95 10.25 -26.73 -0.27 -2.22 16 9 N -1.07 -16.81 4.41 -5.88 -0.03 -16.84 16 10 S 2.69 38.27 5.65 -107.50 -0.61 37.66 16 11 O -0.95 -13.98 17.28 -57.17 -0.99 -14.97 16 12 O -0.92 -17.31 17.05 -57.17 -0.97 -18.28 16 13 C -0.67 -6.40 5.82 -39.58 -0.23 -6.63 16 14 C 0.04 0.35 8.88 -39.58 -0.35 0.00 16 15 C -0.13 -1.11 8.62 -39.59 -0.34 -1.45 16 16 C 0.42 4.25 4.82 -39.59 -0.19 4.06 16 17 F -0.13 -2.53 16.66 2.25 0.04 -2.49 16 18 F -0.17 -2.66 15.31 2.25 0.03 -2.62 16 19 F -0.17 -2.63 15.31 2.25 0.03 -2.60 16 20 F -0.17 -2.67 15.31 2.25 0.03 -2.63 16 21 F -0.16 -2.56 15.31 2.25 0.03 -2.53 16 22 C -0.13 -1.00 8.62 -39.59 -0.34 -1.34 16 23 C 0.04 0.24 9.52 -39.58 -0.38 -0.13 16 24 H 0.08 1.26 7.21 -51.92 -0.37 0.89 16 25 H 0.08 1.47 7.88 -51.93 -0.41 1.06 16 26 H 0.07 1.16 8.14 -51.93 -0.42 0.73 16 27 H 0.10 0.98 7.69 -51.93 -0.40 0.59 16 28 H 0.09 0.94 8.14 -51.93 -0.42 0.51 16 29 H 0.10 1.14 8.03 -51.93 -0.42 0.73 16 30 H 0.09 1.00 8.14 -51.93 -0.42 0.58 16 31 H 0.09 0.84 8.14 -51.93 -0.42 0.41 16 32 H 0.42 5.76 8.84 -34.47 -0.30 5.46 16 33 H 0.20 1.60 7.62 -52.49 -0.40 1.20 16 34 H 0.19 1.41 7.40 -52.49 -0.39 1.02 16 35 H 0.19 1.11 7.40 -52.48 -0.39 0.72 16 36 H 0.19 0.79 7.62 -52.49 -0.40 0.39 16 LS Contribution 347.29 15.07 5.23 5.23 Total: -1.00 -42.17 347.29 -6.01 -48.18 By element: Atomic # 1 Polarization: 19.45 SS G_CDS: -5.17 Total: 14.28 kcal Atomic # 6 Polarization: 4.60 SS G_CDS: -2.94 Total: 1.66 kcal Atomic # 7 Polarization: -16.81 SS G_CDS: -0.03 Total: -16.84 kcal Atomic # 8 Polarization: -74.62 SS G_CDS: -2.68 Total: -77.30 kcal Atomic # 9 Polarization: -13.05 SS G_CDS: 0.18 Total: -12.88 kcal Atomic # 16 Polarization: 38.27 SS G_CDS: -0.61 Total: 37.66 kcal Total LS contribution 5.23 Total: 5.23 kcal Total: -42.17 -6.01 -48.18 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. REAL300007991419.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 276.031 kcal (2) G-P(sol) polarization free energy of solvation -42.169 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 233.863 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.013 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.182 kcal (6) G-S(sol) free energy of system = (1) + (5) 227.849 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 41.52 seconds