Wall clock time and date at job start Wed Jan 15 2020 11:36:29 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 1.53000 * 1 3 3 H 1.09001 * 110.63977 * 2 1 4 4 C 1.54335 * 110.85031 * 236.83091 * 2 1 3 5 5 N 1.47025 * 107.26308 * 219.66937 * 4 2 1 6 6 C 1.34777 * 125.64578 * 178.85082 * 5 4 2 7 7 O 1.21554 * 120.00078 * 3.41809 * 6 5 4 8 8 C 1.47854 * 119.99792 * 183.42211 * 6 5 4 9 9 C 1.39725 * 120.12813 * 152.83686 * 8 6 5 10 10 C 1.38057 * 120.23207 * 179.97438 * 9 8 6 11 11 C 1.38139 * 120.27200 * 0.23233 * 10 9 8 12 12 C 1.39610 * 119.88913 * 359.49056 * 11 10 9 13 13 C 1.38842 * 120.25610 * 0.53120 * 12 11 10 14 Xx 1.57053 * 106.89435 * 180.31846 * 12 11 10 15 14 O 1.42002 * 126.47245 * 180.22556 * 14 12 11 16 15 O 1.42100 * 107.05056 * 359.56846 * 14 12 11 17 16 C 1.42644 * 108.81409 * 0.57235 * 16 14 12 18 17 C 1.47418 * 108.70414 * 358.59169 * 5 4 2 19 18 C 1.54911 * 104.83542 * 24.35006 * 18 5 4 20 19 H 1.08998 * 111.00072 * 81.10207 * 19 18 5 21 20 N 1.46497 * 111.00733 * 204.91749 * 19 18 5 22 21 C 1.34779 * 120.00355 * 273.54922 * 21 19 18 23 22 O 1.21593 * 119.99345 * 359.97438 * 22 21 19 24 23 C 1.47506 * 120.00275 * 179.97438 * 22 21 19 25 24 N 1.31179 * 122.57949 * 0.03015 * 24 22 21 26 25 S 1.56188 * 108.93472 * 179.97438 * 25 24 22 27 26 N 1.69341 * 97.40172 * 359.97438 * 26 25 24 28 27 C 1.30923 * 106.29585 * 359.75017 * 27 26 25 29 28 O 1.35792 * 123.73802 * 180.20169 * 28 27 26 30 29 H 1.09002 * 109.47460 * 296.85945 * 1 2 3 31 30 H 1.09001 * 109.47414 * 56.86257 * 1 2 3 32 31 H 1.09000 * 109.47056 * 176.86181 * 1 2 3 33 32 H 1.09000 * 109.98551 * 100.20049 * 4 2 1 34 33 H 1.08997 * 109.77722 * 339.02986 * 4 2 1 35 34 H 1.08000 * 119.88167 * 359.97379 * 9 8 6 36 35 H 1.07999 * 119.86209 * 179.97438 * 10 9 8 37 36 H 1.07998 * 120.19770 * 179.69809 * 13 12 11 38 37 H 0.96701 * 114.00132 * 180.02562 * 15 14 12 39 38 H 1.08997 * 109.49970 * 239.49213 * 17 16 14 40 39 H 1.09003 * 109.49655 * 119.47418 * 17 16 14 41 40 H 1.09000 * 110.37161 * 143.19120 * 18 5 4 42 41 H 1.09009 * 110.36640 * 265.51184 * 18 5 4 43 42 H 0.96998 * 120.00244 * 93.54354 * 21 19 18 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 1 1.9142 1.0200 0.0000 4 6 2.0793 -0.7891 -1.2073 5 7 3.2446 -1.5519 -0.7362 6 6 3.9924 -2.3861 -1.4855 7 8 3.7606 -2.5099 -2.6723 8 6 5.0948 -3.1505 -0.8639 9 6 5.4949 -4.3733 -1.4090 10 6 6.5243 -5.0886 -0.8306 11 6 7.1634 -4.6036 0.2939 12 6 6.7742 -3.3800 0.8420 13 6 5.7397 -2.6536 0.2677 14 8 7.6511 -1.9999 2.9540 15 8 8.5705 -4.2389 2.1949 16 6 8.2898 -5.1478 1.1319 17 6 3.4632 -1.2486 0.6897 18 6 2.0789 -0.7933 1.2152 19 1 1.4454 -1.6510 1.4409 20 7 2.2213 0.0738 2.3874 21 6 2.3158 -0.4671 3.6183 22 8 2.2824 -1.6748 3.7558 23 6 2.4598 0.4059 4.7985 24 7 2.5010 1.7140 4.7087 25 16 2.6577 2.3157 6.1415 26 7 2.6809 0.8514 6.9917 27 6 2.5556 -0.0954 6.0962 28 8 2.5272 -1.4192 6.3972 29 1 -0.3634 0.4643 0.9168 30 1 -0.3634 0.5618 -0.8605 31 1 -0.3633 -1.0261 -0.0563 32 1 2.3814 -0.1003 -1.9962 33 1 1.3156 -1.4714 -1.5803 34 1 4.9971 -4.7601 -2.2859 35 1 6.8285 -6.0333 -1.2567 36 1 5.4362 -1.7095 0.6953 37 1 8.3037 -2.0267 3.6672 38 1 8.0014 -6.1139 1.5459 39 1 9.1785 -5.2688 0.5125 40 1 3.7960 -2.1404 1.2207 41 1 4.1932 -0.4464 0.7993 42 1 2.2477 1.0372 2.2777 There are 68 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 68 No. of singly occupied orbitals= 1 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) 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 REAL300031394297.mol2 43 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 11:36:29 Heat of formation + Delta-G solvation = 90.079512 kcal Electronic energy + Delta-G solvation = -34128.987452 eV Core-core repulsion = 29245.529881 eV Total energy + Delta-G solvation = -4883.457571 eV No. of doubly occupied orbitals = 68 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 376.107 amu Computer time = 13.56 seconds Orbital eigenvalues (eV) -41.14268 -40.03795 -39.27612 -38.34925 -37.39825 -34.81226 -34.35220 -33.39458 -32.80877 -31.52168 -31.36374 -30.69429 -30.67560 -29.07095 -27.32731 -26.03513 -25.59404 -23.64986 -22.76855 -21.97590 -20.93717 -20.74000 -19.96263 -19.33614 -18.18562 -17.67866 -17.15218 -16.85192 -16.54446 -15.87166 -15.71343 -15.32394 -15.01096 -14.76566 -14.67854 -14.33598 -14.01679 -13.99260 -13.88218 -13.85336 -13.51566 -13.34883 -13.23509 -13.13531 -12.94639 -12.83922 -12.55601 -12.37904 -11.97325 -11.90790 -11.50176 -11.39404 -10.99885 -10.94437 -10.89220 -10.47806 -9.85049 -9.84397 -9.75170 -9.59472 -9.53329 -9.16981 -9.01507 -8.92037 -8.76898 -8.47731 -8.24796 -6.53949 -5.50035 -1.65287 0.18896 0.59273 1.04940 2.12688 2.26314 2.40515 2.71405 3.09023 3.10836 3.25126 3.84685 3.98407 4.02803 4.11930 4.26809 4.29737 4.42817 4.47114 4.52076 4.79651 4.90864 4.92586 5.04555 5.13675 5.20742 5.27940 5.38128 5.42638 5.45466 5.46278 5.56347 5.57327 5.62465 5.63489 5.67745 5.77084 5.84592 5.88119 5.95108 5.95975 6.12009 6.50854 6.90928 6.99110 7.54536 7.66231 7.86113 7.93183 8.50765 8.60801 Molecular weight = 376.11amu Principal moments of inertia in cm(-1) A = 0.007838 B = 0.003463 C = 0.002580 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 3571.707277 B = 8082.587966 C =10848.270792 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.142 4.142 2 C -0.110 4.110 3 H 0.095 0.905 4 C 0.116 3.884 5 N -0.607 5.607 6 C 0.586 3.414 7 O -0.525 6.525 8 C -0.106 4.106 9 C -0.051 4.051 10 C -0.112 4.112 11 C -0.061 4.061 12 C 0.244 3.756 13 C -0.110 4.110 14 O -0.618 6.618 15 O -0.500 6.500 16 C 0.098 3.902 17 C 0.068 3.932 18 C 0.144 3.856 19 H 0.110 0.890 20 N -0.715 5.715 21 C 0.602 3.398 22 O -0.489 6.489 23 C -0.018 4.018 24 N -0.509 5.509 25 S 0.494 5.506 26 N -0.570 5.570 27 C 0.372 3.628 28 O -0.569 6.569 29 H 0.067 0.933 30 H 0.063 0.937 31 H 0.062 0.938 32 H 0.078 0.922 33 H 0.079 0.921 34 H 0.156 0.844 35 H 0.162 0.838 36 H 0.172 0.828 37 H 0.339 0.661 38 H 0.061 0.939 39 H 0.058 0.942 40 H 0.096 0.904 41 H 0.084 0.916 42 H 0.408 0.592 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.480 2.454 -17.273 17.790 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 -0.200 4.200 2 C -0.130 4.130 3 H 0.113 0.887 4 C -0.006 4.006 5 N -0.341 5.341 6 C 0.375 3.625 7 O -0.403 6.403 8 C -0.109 4.109 9 C -0.070 4.070 10 C -0.130 4.130 11 C -0.063 4.063 12 C 0.226 3.774 13 C -0.128 4.128 14 O -0.445 6.445 15 O -0.435 6.435 16 C 0.016 3.984 17 C -0.056 4.056 18 C 0.037 3.963 19 H 0.128 0.872 20 N -0.371 5.371 21 C 0.384 3.616 22 O -0.359 6.359 23 C -0.205 4.205 24 N -0.355 5.355 25 S 0.527 5.473 26 N -0.450 5.450 27 C 0.154 3.846 28 O -0.477 6.477 29 H 0.086 0.914 30 H 0.082 0.918 31 H 0.081 0.919 32 H 0.096 0.904 33 H 0.097 0.903 34 H 0.174 0.826 35 H 0.179 0.821 36 H 0.189 0.811 37 H 0.174 0.826 38 H 0.078 0.922 39 H 0.076 0.924 40 H 0.115 0.885 41 H 0.102 0.898 42 H 0.244 0.756 Dipole moment (debyes) X Y Z Total from point charges -3.734 2.696 -17.466 18.063 hybrid contribution 0.651 -0.662 0.238 0.958 sum -3.083 2.034 -17.228 17.619 Atomic orbital electron populations 1.21764 0.92645 1.02795 1.02761 1.22543 0.97509 0.99878 0.93043 0.88656 1.22080 0.87268 0.94702 0.96549 1.48215 1.30515 1.43957 1.11381 1.17467 0.80950 0.78590 0.85471 1.90820 1.69947 1.65422 1.14065 1.19621 0.98829 0.97485 0.94966 1.21413 0.94708 0.91915 0.98967 1.21012 0.96078 1.01597 0.94357 1.24011 0.97627 0.89821 0.94805 1.30698 0.88974 0.88810 0.68947 1.22177 0.93378 1.03735 0.93536 1.93512 1.57337 1.44494 1.49183 1.95030 1.64742 1.40065 1.43714 1.20430 0.91731 0.95087 0.91178 1.23347 0.99216 1.02486 0.80531 1.22053 0.94956 0.94647 0.84645 0.87200 1.45667 1.76375 1.10348 1.04663 1.16986 0.76663 0.86858 0.81142 1.90874 1.46866 1.13314 1.84880 1.23049 1.10759 0.88486 0.98249 1.72197 1.18042 1.13705 1.31544 1.81664 1.56428 1.21094 0.88101 1.77530 1.41517 0.99621 1.26296 1.20888 0.85647 0.92870 0.85154 1.93983 1.59727 1.05993 1.88025 0.91441 0.91807 0.91905 0.90396 0.90274 0.82645 0.82051 0.81102 0.82590 0.92204 0.92437 0.88537 0.89811 0.75554 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 142. 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 -0.14 -1.04 9.16 37.16 0.34 -0.70 16 2 C -0.11 -0.92 3.16 -88.78 -0.28 -1.20 16 3 H 0.10 0.68 7.99 -51.93 -0.42 0.27 16 4 C 0.12 1.04 6.48 -3.06 -0.02 1.02 16 5 N -0.61 -6.84 3.33 -171.62 -0.57 -7.41 16 6 C 0.59 7.35 7.64 -12.33 -0.09 7.26 16 7 O -0.53 -7.59 16.98 5.32 0.09 -7.50 16 8 C -0.11 -1.26 5.70 -104.97 -0.60 -1.86 16 9 C -0.05 -0.50 9.59 -39.09 -0.37 -0.88 16 10 C -0.11 -1.05 10.02 -39.68 -0.40 -1.44 16 11 C -0.06 -0.82 6.31 -104.21 -0.66 -1.48 16 12 C 0.24 4.00 10.26 -38.85 -0.40 3.60 16 13 C -0.11 -1.52 7.98 -38.92 -0.31 -1.83 16 14 O -0.62 -14.95 18.54 -56.57 -1.05 -16.00 16 15 O -0.50 -11.01 15.05 -56.57 -0.85 -11.86 16 16 C 0.10 1.51 7.74 35.94 0.28 1.79 16 17 C 0.07 0.84 4.71 -2.53 -0.01 0.83 16 18 C 0.14 1.73 2.77 -65.78 -0.18 1.55 16 19 H 0.11 1.47 7.63 -51.93 -0.40 1.08 16 20 N -0.71 -10.37 5.23 -52.78 -0.28 -10.64 16 21 C 0.60 12.45 7.81 -12.48 -0.10 12.35 16 22 O -0.49 -11.99 15.47 -13.01 -0.20 -12.19 16 23 C -0.02 -0.40 6.69 -83.92 -0.56 -0.97 16 24 N -0.51 -9.59 10.83 24.02 0.26 -9.33 16 25 S 0.49 8.89 24.20 -107.50 -2.60 6.29 16 26 N -0.57 -13.97 12.18 28.49 0.35 -13.62 16 27 C 0.37 10.05 8.19 -17.49 -0.14 9.91 16 28 O -0.57 -18.28 17.64 -37.38 -0.66 -18.94 16 29 H 0.07 0.55 8.14 -51.93 -0.42 0.13 16 30 H 0.06 0.37 8.14 -51.93 -0.42 -0.05 16 31 H 0.06 0.47 8.07 -51.93 -0.42 0.05 16 32 H 0.08 0.65 8.14 -51.93 -0.42 0.23 16 33 H 0.08 0.68 7.77 -51.93 -0.40 0.28 16 34 H 0.16 1.21 7.87 -52.49 -0.41 0.80 16 35 H 0.16 0.91 8.06 -52.49 -0.42 0.48 16 36 H 0.17 2.37 4.56 -52.49 -0.24 2.13 16 37 H 0.34 7.30 9.30 45.56 0.42 7.73 16 38 H 0.06 0.83 8.14 -51.93 -0.42 0.41 16 39 H 0.06 0.76 8.14 -51.93 -0.42 0.34 16 40 H 0.10 1.38 6.16 -51.93 -0.32 1.06 16 41 H 0.08 0.99 7.29 -51.92 -0.38 0.61 16 42 H 0.41 5.09 8.00 -40.82 -0.33 4.76 16 LS Contribution 377.07 15.07 5.68 5.68 Total: -1.00 -38.52 377.07 -8.76 -47.29 By element: Atomic # 1 Polarization: 25.71 SS G_CDS: -5.42 Total: 20.29 kcal Atomic # 6 Polarization: 31.45 SS G_CDS: -3.51 Total: 27.94 kcal Atomic # 7 Polarization: -40.76 SS G_CDS: -0.24 Total: -41.00 kcal Atomic # 8 Polarization: -63.82 SS G_CDS: -2.67 Total: -66.49 kcal Atomic # 16 Polarization: 8.89 SS G_CDS: -2.60 Total: 6.29 kcal Total LS contribution 5.68 Total: 5.68 kcal Total: -38.52 -8.76 -47.29 kcal The number of atoms in the molecule is 42 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. REAL300031394297.mol2 43 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 137.367 kcal (2) G-P(sol) polarization free energy of solvation -38.523 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 98.844 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.765 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.287 kcal (6) G-S(sol) free energy of system = (1) + (5) 90.080 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 13.56 seconds