Wall clock time and date at job start Fri Jan 17 2020 00:17:57 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= 0 * 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 1.21924 * 1 3 3 O 1.21933 * 119.99855 * 2 1 4 4 C 1.50693 * 120.00532 * 180.02562 * 2 1 3 5 5 N 1.46905 * 109.47001 * 29.99861 * 4 2 1 6 6 H 1.00904 * 109.47047 * 305.00436 * 5 4 2 7 7 H 1.00897 * 109.47196 * 185.00224 * 5 4 2 8 8 C 1.46902 * 109.47071 * 65.00156 * 5 4 2 9 9 C 1.50696 * 109.47055 * 179.97438 * 8 5 4 10 10 C 1.38372 * 119.87624 * 90.00103 * 9 8 5 11 11 C 1.37974 * 120.12217 * 179.97438 * 10 9 8 12 12 C 1.39386 * 119.87591 * 0.02562 * 11 10 9 13 Xx 1.57007 * 120.11998 * 179.97438 * 12 11 10 14 13 O 1.41999 * 120.00120 * 0.02562 * 13 12 11 15 14 O 1.42000 * 119.99657 * 179.97438 * 13 12 11 16 15 C 1.39393 * 119.76082 * 0.25305 * 12 11 10 17 16 C 1.37971 * 119.86936 * 359.51307 * 16 12 11 18 17 C 1.50701 * 109.47231 * 270.00085 * 4 2 1 19 18 C 1.34240 * 126.49850 * 99.68328 * 18 4 2 20 19 N 1.36833 * 109.93454 * 179.83549 * 19 18 4 21 20 C 1.37692 * 109.87661 * 0.44453 * 20 19 18 22 21 C 1.39082 * 133.51630 * 179.68690 * 21 20 19 23 22 C 1.37786 * 119.78171 * 180.02562 * 22 21 20 24 23 C 1.38794 * 120.66406 * 0.02562 * 23 22 21 25 24 C 1.36666 * 120.52719 * 0.02562 * 24 23 22 26 25 C 1.39590 * 119.76355 * 359.97438 * 25 24 23 27 26 H 1.08997 * 109.47540 * 149.99589 * 4 2 1 28 27 H 1.09000 * 109.46885 * 60.00194 * 8 5 4 29 28 H 1.08999 * 109.46920 * 300.00556 * 8 5 4 30 29 H 1.08005 * 119.93680 * 359.97438 * 10 9 8 31 30 H 1.08002 * 120.06104 * 179.97438 * 11 10 9 32 31 H 0.96692 * 114.00189 * 180.02562 * 14 13 12 33 32 H 0.96708 * 113.99780 * 179.97438 * 15 13 12 34 33 H 1.07997 * 120.06280 * 179.74775 * 16 12 11 35 34 H 1.08011 * 119.93633 * 180.23315 * 17 16 12 36 35 H 1.08001 * 125.03247 * 359.97438 * 19 18 4 37 36 H 0.97006 * 125.06059 * 180.18699 * 20 19 18 38 37 H 1.08002 * 120.11185 * 0.05443 * 22 21 20 39 38 H 1.07992 * 119.67152 * 180.02562 * 23 22 21 40 39 H 1.07994 * 119.73613 * 179.97438 * 24 23 22 41 40 H 1.07993 * 120.11695 * 179.97438 * 25 24 23 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 1.8289 1.0560 0.0000 4 6 1.9728 -1.3050 -0.0006 5 7 1.1789 -2.3285 -0.6935 6 1 0.2661 -2.3912 -0.2682 7 1 1.6450 -3.2206 -0.6227 8 6 1.0356 -1.9619 -2.1088 9 6 0.2217 -3.0122 -2.8198 10 6 -1.1549 -2.8891 -2.8869 11 6 -1.9049 -3.8475 -3.5371 12 6 -1.2734 -4.9415 -4.1264 13 8 -3.5342 -5.9117 -4.9380 14 8 -1.4753 -7.1489 -5.4670 15 6 0.1131 -5.0635 -4.0507 16 6 0.8536 -4.0967 -3.4022 17 6 2.2240 -1.7406 1.4200 18 6 1.5215 -2.6516 2.1119 19 7 2.0445 -2.7876 3.3690 20 6 3.1175 -1.9388 3.5240 21 6 3.9862 -1.6759 4.5779 22 6 4.9893 -0.7443 4.4219 23 6 5.1426 -0.0634 3.2222 24 6 4.2997 -0.3054 2.1740 25 6 3.2765 -1.2451 2.3103 26 1 2.9252 -1.1744 -0.5144 27 1 2.0217 -1.8943 -2.5683 28 1 0.5322 -0.9982 -2.1853 29 1 -1.6431 -2.0412 -2.4296 30 1 -2.9793 -3.7506 -3.5885 31 1 -3.9690 -6.6330 -5.4131 32 1 -2.0794 -7.7686 -5.8987 33 1 0.6070 -5.9112 -4.5021 34 1 1.9283 -4.1882 -3.3462 35 1 0.6710 -3.1980 1.7318 36 1 1.7069 -3.3894 4.0509 37 1 3.8751 -2.2006 5.5154 38 1 5.6630 -0.5418 5.2412 39 1 5.9338 0.6641 3.1165 40 1 4.4247 0.2285 1.2437 There are 59 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 59 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) 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=0 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 REAL300018479430.mol2 41 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 00:17:57 Heat of formation + Delta-G solvation = 156.137803 kcal Electronic energy + Delta-G solvation = -26910.970536 eV Core-core repulsion = 22816.404875 eV Total energy + Delta-G solvation = -4094.565662 eV No. of doubly occupied orbitals = 59 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 313.137 amu Computer time = 1.06 seconds Orbital eigenvalues (eV) -43.16639 -42.12031 -40.78699 -38.46240 -37.92946 -34.55585 -34.46886 -33.39305 -33.20875 -32.88859 -32.61054 -30.74591 -30.29803 -28.14889 -27.46200 -24.92073 -23.96827 -23.45841 -22.84557 -21.89388 -21.05775 -19.81090 -19.46020 -18.59782 -17.93543 -17.38470 -17.22111 -17.13711 -16.85113 -16.59424 -16.04399 -15.71973 -15.70360 -15.55523 -15.37149 -15.07109 -15.05793 -14.98352 -14.73834 -14.66672 -14.32134 -14.20385 -13.74156 -13.43627 -13.23066 -12.72607 -12.64847 -11.89159 -11.45709 -11.31028 -11.26760 -11.24310 -10.98072 -10.08278 -9.88224 -9.70327 -9.61575 -9.32664 -8.71340 -6.41360 -3.27690 -1.34221 -0.94901 0.01150 0.37314 0.61788 1.28899 1.37714 1.78487 1.95419 2.28872 2.42296 2.51581 2.72627 2.77109 2.87073 2.89329 2.92402 3.12880 3.29869 3.40132 3.58502 3.63339 3.67684 3.73660 3.83965 3.89542 3.90846 4.05212 4.11245 4.17526 4.23161 4.33353 4.40349 4.43347 4.55737 4.62239 4.72492 5.09696 5.39260 5.47958 5.59699 5.71644 6.09455 6.27099 6.34496 6.53161 8.28834 8.54245 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.669 6.669 2 C 0.499 3.501 3 O -0.628 6.628 4 C 0.032 3.968 5 N -0.486 5.486 6 H 0.428 0.572 7 H 0.411 0.589 8 C 0.048 3.952 9 C -0.143 4.143 10 C -0.044 4.044 11 C -0.107 4.107 12 C 0.328 3.672 13 O -0.647 6.647 14 O -0.654 6.654 15 C -0.109 4.109 16 C -0.055 4.055 17 C -0.185 4.185 18 C 0.052 3.948 19 N -0.584 5.584 20 C 0.099 3.901 21 C -0.133 4.133 22 C -0.089 4.089 23 C -0.141 4.141 24 C -0.059 4.059 25 C -0.085 4.085 26 H 0.137 0.863 27 H 0.142 0.858 28 H 0.156 0.844 29 H 0.179 0.821 30 H 0.180 0.820 31 H 0.342 0.658 32 H 0.341 0.659 33 H 0.178 0.822 34 H 0.171 0.829 35 H 0.165 0.835 36 H 0.421 0.579 37 H 0.123 0.877 38 H 0.129 0.871 39 H 0.127 0.873 40 H 0.130 0.870 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 4.897 -8.809 0.378 10.086 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 -0.584 6.584 2 C 0.328 3.672 3 O -0.536 6.536 4 C -0.074 4.074 5 N 0.023 4.977 6 H 0.262 0.738 7 H 0.241 0.759 8 C -0.074 4.074 9 C -0.143 4.143 10 C -0.063 4.063 11 C -0.124 4.124 12 C 0.316 3.684 13 O -0.476 6.476 14 O -0.484 6.484 15 C -0.127 4.127 16 C -0.073 4.073 17 C -0.194 4.194 18 C -0.077 4.077 19 N -0.187 5.187 20 C -0.007 4.007 21 C -0.154 4.154 22 C -0.109 4.109 23 C -0.160 4.160 24 C -0.077 4.077 25 C -0.089 4.089 26 H 0.155 0.845 27 H 0.160 0.840 28 H 0.173 0.827 29 H 0.196 0.804 30 H 0.197 0.803 31 H 0.178 0.822 32 H 0.177 0.823 33 H 0.195 0.805 34 H 0.188 0.812 35 H 0.182 0.818 36 H 0.259 0.741 37 H 0.141 0.859 38 H 0.147 0.853 39 H 0.145 0.855 40 H 0.148 0.852 Dipole moment (debyes) X Y Z Total from point charges 5.558 -7.168 1.028 9.128 hybrid contribution -1.478 -2.552 -0.537 2.997 sum 4.080 -9.719 0.490 10.552 Atomic orbital electron populations 1.90836 1.16055 1.88538 1.62965 1.17875 0.86463 0.84548 0.78330 1.90903 1.73216 1.30248 1.59265 1.23740 0.99787 0.93229 0.90638 1.44108 1.20615 1.17737 1.15281 0.73792 0.75877 1.22429 1.05893 1.01300 0.77823 1.20075 0.94450 0.96693 1.03110 1.21440 0.91940 0.97187 0.95696 1.21754 1.05535 0.89339 0.95781 1.28972 0.79247 0.71861 0.88352 1.93452 1.29548 1.44937 1.79692 1.93446 1.28922 1.45994 1.79997 1.21656 0.89287 1.02007 0.99740 1.21216 1.00795 0.90259 0.95002 1.19450 1.01401 1.03942 0.94622 1.21215 0.99053 1.01696 0.85687 1.41601 1.27079 1.36846 1.13132 1.18235 0.91464 0.94557 0.96438 1.20059 0.96422 1.01870 0.97003 1.20942 0.96992 0.95131 0.97789 1.20762 1.00713 1.01259 0.93283 1.20442 0.92560 0.94960 0.99756 1.18632 0.97528 1.00107 0.92645 0.84518 0.84027 0.82651 0.80383 0.80301 0.82218 0.82303 0.80456 0.81175 0.81815 0.74114 0.85916 0.85326 0.85487 0.85159 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -0.67 -5.48 16.46 -20.23 -0.33 -5.81 16 2 C 0.50 2.95 6.09 36.00 0.22 3.17 16 3 O -0.63 -7.71 18.00 -20.24 -0.36 -8.08 16 4 C 0.03 -0.11 2.80 -70.02 -0.20 -0.31 16 5 N -0.49 5.41 1.16 -110.46 -0.13 5.28 16 6 H 0.43 -4.81 7.20 -39.29 -0.28 -5.09 16 7 H 0.41 -6.50 8.50 -39.29 -0.33 -6.83 16 8 C 0.05 -0.53 5.21 -4.98 -0.03 -0.56 16 9 C -0.14 1.59 5.36 -104.53 -0.56 1.03 16 10 C -0.04 0.41 9.68 -39.63 -0.38 0.02 16 11 C -0.11 0.63 9.75 -39.25 -0.38 0.25 16 12 C 0.33 -1.09 9.80 -38.72 -0.38 -1.47 16 13 O -0.65 -3.35 17.25 -57.73 -1.00 -4.35 16 14 O -0.65 -3.23 17.25 -57.73 -1.00 -4.22 16 15 C -0.11 0.76 9.75 -39.25 -0.38 0.38 16 16 C -0.05 0.61 9.68 -39.63 -0.38 0.22 16 17 C -0.19 0.31 5.35 -102.71 -0.55 -0.24 16 18 C 0.05 -0.22 11.00 -16.73 -0.18 -0.41 16 19 N -0.58 1.60 6.07 -10.65 -0.06 1.53 16 20 C 0.10 0.06 7.28 -83.99 -0.61 -0.56 16 21 C -0.13 -0.03 10.08 -39.43 -0.40 -0.43 16 22 C -0.09 -0.04 10.01 -39.54 -0.40 -0.44 16 23 C -0.14 -0.19 9.97 -39.94 -0.40 -0.59 16 24 C -0.06 -0.14 10.05 -39.65 -0.40 -0.54 16 25 C -0.08 -0.14 6.35 -105.14 -0.67 -0.81 16 26 H 0.14 -0.70 8.09 -51.93 -0.42 -1.11 16 27 H 0.14 -1.93 8.05 -51.93 -0.42 -2.34 16 28 H 0.16 -1.20 6.67 -51.93 -0.35 -1.54 16 29 H 0.18 -1.77 8.06 -52.48 -0.42 -2.20 16 30 H 0.18 -0.89 7.77 -52.49 -0.41 -1.30 16 31 H 0.34 0.97 8.90 45.56 0.41 1.38 16 32 H 0.34 0.93 8.90 45.56 0.41 1.33 16 33 H 0.18 -1.12 7.77 -52.49 -0.41 -1.53 16 34 H 0.17 -2.48 8.06 -52.48 -0.42 -2.90 16 35 H 0.16 -1.52 7.44 -52.49 -0.39 -1.91 16 36 H 0.42 -2.27 8.96 -40.82 -0.37 -2.64 16 37 H 0.12 -0.23 8.06 -52.49 -0.42 -0.65 16 38 H 0.13 -0.21 8.06 -52.49 -0.42 -0.63 16 39 H 0.13 -0.04 8.06 -52.49 -0.42 -0.46 16 40 H 0.13 0.31 8.06 -52.49 -0.42 -0.12 16 LS Contribution 351.04 15.07 5.29 5.29 Total: 0.00 -31.41 351.04 -8.77 -40.18 By element: Atomic # 1 Polarization: -23.45 SS G_CDS: -5.10 Total: -28.55 kcal Atomic # 6 Polarization: 4.81 SS G_CDS: -6.08 Total: -1.27 kcal Atomic # 7 Polarization: 7.01 SS G_CDS: -0.19 Total: 6.81 kcal Atomic # 8 Polarization: -19.78 SS G_CDS: -2.69 Total: -22.47 kcal Total LS contribution 5.29 Total: 5.29 kcal Total: -31.41 -8.77 -40.18 kcal The number of atoms in the molecule is 40 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. REAL300018479430.mol2 41 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 196.319 kcal (2) G-P(sol) polarization free energy of solvation -31.410 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 164.908 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.771 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -40.181 kcal (6) G-S(sol) free energy of system = (1) + (5) 156.138 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.06 seconds