Wall clock time and date at job start Tue Jan 14 2020 11:07:17 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 1.21921 * 119.99594 * 2 1 4 4 C 1.50693 * 120.00282 * 180.02562 * 2 1 3 5 5 C 1.53007 * 109.61643 * 29.77105 * 4 2 1 6 6 N 1.46500 * 109.47227 * 300.22572 * 5 4 2 7 7 C 1.34778 * 119.99832 * 179.97438 * 6 5 4 8 8 O 1.21582 * 119.99959 * 0.02562 * 7 6 5 9 9 N 1.34773 * 119.99645 * 179.97438 * 7 6 5 10 10 C 1.39193 * 119.99885 * 175.45592 * 9 7 6 11 11 C 1.35159 * 120.00238 * 35.00637 * 10 9 7 12 12 C 1.40123 * 122.27643 * 179.97438 * 11 10 9 13 13 C 1.34673 * 122.50763 * 0.02562 * 12 11 10 14 14 C 1.47646 * 120.34978 * 359.97438 * 13 12 11 15 15 C 1.48113 * 117.49834 * 359.69055 * 14 13 12 16 16 N 1.32255 * 116.66781 * 179.66251 * 15 14 13 17 Xx 1.67115 * 100.50055 * 0.48365 * 16 15 14 18 17 N 1.32723 * 125.96667 * 179.97438 * 14 13 12 19 18 C 1.53171 * 109.54696 * 149.99352 * 4 2 1 20 19 C 1.53094 * 109.16755 * 176.84411 * 19 4 2 21 20 O 1.42903 * 109.41451 * 302.40013 * 20 19 4 22 21 C 1.42900 * 114.10281 * 61.15295 * 21 20 19 23 22 C 1.53093 * 109.41191 * 298.84418 * 22 21 20 24 23 H 1.09007 * 109.46854 * 60.22222 * 5 4 2 25 24 H 1.09000 * 109.47357 * 180.22356 * 5 4 2 26 25 H 0.96997 * 120.00186 * 0.02562 * 6 5 4 27 26 H 0.96994 * 120.00247 * 355.46670 * 9 7 6 28 27 H 1.08001 * 118.86588 * 0.02562 * 11 10 9 29 28 H 1.08007 * 118.74946 * 179.97438 * 12 11 10 30 29 H 1.08001 * 119.82632 * 179.97438 * 13 12 11 31 30 H 1.09003 * 109.52054 * 56.94691 * 19 4 2 32 31 H 1.09003 * 109.52732 * 296.75533 * 19 4 2 33 32 H 1.09006 * 109.47783 * 62.37350 * 20 19 4 34 33 H 1.09000 * 109.48673 * 182.39945 * 20 19 4 35 34 H 1.09005 * 109.47878 * 58.82222 * 22 21 20 36 35 H 1.08991 * 109.48355 * 178.85847 * 22 21 20 37 36 H 1.09007 * 109.52143 * 177.51636 * 23 22 21 38 37 H 1.08998 * 109.52422 * 297.63482 * 23 22 21 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 -0.0006 5 6 1.1462 -2.3751 -0.7167 6 7 -0.1337 -2.5475 -0.0252 7 6 -1.0309 -3.4437 -0.4817 8 8 -0.7778 -4.1094 -1.4670 9 7 -2.2082 -3.6027 0.1548 10 6 -3.1728 -4.4583 -0.3694 11 6 -2.7982 -5.5923 -1.0023 12 6 -3.7285 -6.4873 -1.5472 13 6 -5.0575 -6.2806 -1.4790 14 6 -5.5920 -5.0766 -0.8121 15 6 -4.6158 -4.1289 -0.2267 16 7 -5.1120 -3.0528 0.3605 17 7 -6.8749 -4.7625 -0.6815 18 6 3.3115 -1.1234 -0.7224 19 6 4.1034 -2.4316 -0.6493 20 8 4.2890 -2.7987 0.7192 21 6 3.0720 -3.0280 1.4321 22 6 2.2387 -1.7438 1.4427 23 1 0.9643 -2.0653 -1.7459 24 1 1.6916 -3.3188 -0.7123 25 1 -0.3358 -2.0161 0.7607 26 1 -2.3834 -3.1207 0.9781 27 1 -1.7455 -5.8168 -1.0905 28 1 -3.3659 -7.3766 -2.0414 29 1 -5.7360 -6.9993 -1.9144 30 1 3.8793 -0.3267 -0.2417 31 1 3.1308 -0.8648 -1.7657 32 1 3.5535 -3.2187 -1.1653 33 1 5.0750 -2.2955 -1.1244 34 1 2.5086 -3.8229 0.9433 35 1 3.3005 -3.3215 2.4566 36 1 1.2906 -1.9288 1.9478 37 1 2.7843 -0.9599 1.9680 RHF calculation, no. of doubly occupied orbitals= 58 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=-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 REAL300013458597.mol2 38 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 11:07:17 Heat of formation + Delta-G solvation = 9.519636 kcal Electronic energy + Delta-G solvation = -26943.820716 eV Core-core repulsion = 22840.271532 eV Total energy + Delta-G solvation = -4103.549184 eV No. of doubly occupied orbitals = 58 Molecular weight (most abundant/longest-lived isotopes) = 303.128 amu Computer time = 9.04 seconds Orbital eigenvalues (eV) -40.72228 -39.68277 -38.44621 -37.04797 -35.27746 -34.58722 -34.20452 -32.80120 -32.26897 -31.54593 -30.69796 -28.70074 -26.48910 -25.50015 -24.18112 -23.19591 -21.95464 -21.15466 -20.05677 -19.70120 -18.38056 -17.79275 -16.93114 -16.04981 -15.83785 -15.64539 -15.56989 -15.31422 -14.94593 -14.51013 -14.27505 -14.06688 -13.97182 -13.68564 -13.42377 -13.12057 -13.05995 -12.54471 -12.42394 -12.24562 -12.19795 -11.97491 -11.76302 -11.36896 -11.05210 -10.89931 -10.82239 -10.14285 -10.01927 -9.87492 -9.80438 -9.29552 -8.63840 -8.11877 -7.93936 -7.76966 -7.68292 -7.09961 -1.79105 -0.36226 1.54280 1.76788 2.50605 3.09988 3.43247 3.66366 4.20205 4.25571 4.34221 4.42600 4.86638 4.94259 5.01101 5.26773 5.39976 5.40450 5.43648 5.51239 5.64334 5.70150 5.73988 5.79771 5.88666 5.96341 5.97989 6.02861 6.10392 6.19348 6.24486 6.33255 6.41426 6.50545 6.66311 6.72273 6.84097 6.87666 6.91858 7.03451 7.51270 8.14107 8.64952 10.37815 10.74521 Molecular weight = 303.13amu Principal moments of inertia in cm(-1) A = 0.023063 B = 0.003995 C = 0.003631 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1213.751878 B = 7007.812728 C = 7710.580594 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.689 6.689 2 C 0.504 3.496 3 O -0.686 6.686 4 C -0.145 4.145 5 C 0.167 3.833 6 N -0.694 5.694 7 C 0.701 3.299 8 O -0.581 6.581 9 N -0.669 5.669 10 C 0.233 3.767 11 C -0.130 4.130 12 C -0.026 4.026 13 C -0.110 4.110 14 C 0.182 3.818 15 C 0.153 3.847 16 N -0.343 5.343 17 N -0.331 5.331 18 C -0.122 4.122 19 C 0.057 3.943 20 O -0.386 6.386 21 C 0.061 3.939 22 C -0.129 4.129 23 H 0.061 0.939 24 H 0.058 0.942 25 H 0.410 0.590 26 H 0.414 0.586 27 H 0.168 0.832 28 H 0.150 0.850 29 H 0.162 0.838 30 H 0.083 0.917 31 H 0.067 0.933 32 H 0.048 0.952 33 H 0.089 0.911 34 H 0.048 0.952 35 H 0.087 0.913 36 H 0.065 0.935 37 H 0.073 0.927 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -1.504 -18.264 -0.507 18.332 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 -0.605 6.605 2 C 0.338 3.662 3 O -0.601 6.601 4 C -0.148 4.148 5 C 0.043 3.957 6 N -0.348 5.348 7 C 0.401 3.599 8 O -0.459 6.459 9 N -0.314 5.314 10 C 0.127 3.873 11 C -0.157 4.157 12 C -0.050 4.050 13 C -0.135 4.135 14 C -0.050 4.050 15 C -0.082 4.082 16 N -0.099 5.099 17 N -0.087 5.087 18 C -0.160 4.160 19 C -0.020 4.020 20 O -0.305 6.305 21 C -0.015 4.015 22 C -0.167 4.167 23 H 0.079 0.921 24 H 0.076 0.924 25 H 0.249 0.751 26 H 0.250 0.750 27 H 0.185 0.815 28 H 0.168 0.832 29 H 0.179 0.821 30 H 0.102 0.898 31 H 0.086 0.914 32 H 0.066 0.934 33 H 0.107 0.893 34 H 0.066 0.934 35 H 0.105 0.895 36 H 0.083 0.917 37 H 0.092 0.908 Dipole moment (debyes) X Y Z Total from point charges -3.252 -16.707 -0.425 17.025 hybrid contribution 0.171 0.064 0.294 0.346 sum -3.081 -16.642 -0.131 16.925 Atomic orbital electron populations 1.90601 1.17508 1.89738 1.62633 1.17937 0.86105 0.85608 0.76535 1.90648 1.73907 1.33847 1.61664 1.22218 0.96703 1.01266 0.94644 1.21131 0.81458 0.97171 0.95976 1.45176 1.17115 1.39060 1.33469 1.15865 0.79758 0.81656 0.82582 1.90861 1.77601 1.50187 1.27265 1.42540 1.13987 1.47454 1.27449 1.17439 0.80334 0.89615 0.99934 1.20968 1.02700 0.91554 1.00524 1.20884 0.91963 0.98306 0.93821 1.21731 0.96334 0.94104 1.01373 1.26113 0.93217 0.95353 0.90272 1.25497 0.91329 0.95940 0.95462 1.87871 1.16177 0.98912 1.06911 1.87948 1.04576 0.95571 1.20604 1.21871 0.95317 0.97692 1.01132 1.22712 1.00441 0.96054 0.82785 1.87850 1.29910 1.89366 1.23374 1.22595 0.86112 0.96381 0.96434 1.21946 0.99887 0.98004 0.96816 0.92072 0.92417 0.75060 0.74987 0.81509 0.83228 0.82068 0.89831 0.91392 0.93422 0.89306 0.93357 0.89490 0.91686 0.90834 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 164. 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 -21.51 15.15 -20.23 -0.31 -21.82 16 2 C 0.50 14.72 6.76 36.00 0.24 14.96 16 3 O -0.69 -22.74 17.02 -20.23 -0.34 -23.08 16 4 C -0.15 -3.15 0.50 -155.48 -0.08 -3.23 16 5 C 0.17 3.28 3.88 -4.04 -0.02 3.27 16 6 N -0.69 -13.07 4.30 -65.22 -0.28 -13.35 16 7 C 0.70 12.14 8.38 -86.92 -0.73 11.42 16 8 O -0.58 -10.73 13.73 5.29 0.07 -10.66 16 9 N -0.67 -9.68 5.34 -12.63 -0.07 -9.75 16 10 C 0.23 3.04 6.51 -81.29 -0.53 2.51 16 11 C -0.13 -1.36 8.55 -39.97 -0.34 -1.70 16 12 C -0.03 -0.18 9.83 -40.14 -0.39 -0.57 16 13 C -0.11 -0.84 10.27 -37.00 -0.38 -1.22 16 14 C 0.18 2.25 7.36 -79.59 -0.59 1.66 16 15 C 0.15 2.17 7.34 -79.31 -0.58 1.59 16 16 N -0.34 -5.81 19.00 35.14 0.67 -5.15 16 17 N -0.33 -4.85 19.04 34.97 0.67 -4.18 16 18 C -0.12 -2.41 4.57 -26.59 -0.12 -2.53 16 19 C 0.06 0.90 6.57 37.21 0.24 1.14 16 20 O -0.39 -6.51 10.76 -35.23 -0.38 -6.89 16 21 C 0.06 0.95 6.57 37.21 0.24 1.19 16 22 C -0.13 -2.41 4.77 -26.59 -0.13 -2.53 16 23 H 0.06 1.32 8.14 -51.93 -0.42 0.90 16 24 H 0.06 1.01 5.01 -51.93 -0.26 0.75 16 25 H 0.41 8.01 5.92 -40.82 -0.24 7.77 16 26 H 0.41 5.52 8.84 -40.82 -0.36 5.16 16 27 H 0.17 1.87 6.03 -52.49 -0.32 1.56 16 28 H 0.15 0.49 8.06 -52.48 -0.42 0.06 16 29 H 0.16 0.74 8.06 -52.49 -0.42 0.32 16 30 H 0.08 1.82 7.75 -51.93 -0.40 1.42 16 31 H 0.07 1.33 8.14 -51.93 -0.42 0.91 16 32 H 0.05 0.70 6.61 -51.93 -0.34 0.36 16 33 H 0.09 1.21 8.14 -51.93 -0.42 0.78 16 34 H 0.05 0.70 6.60 -51.93 -0.34 0.36 16 35 H 0.09 1.14 8.14 -51.93 -0.42 0.72 16 36 H 0.06 1.15 6.83 -51.93 -0.35 0.79 16 37 H 0.07 1.49 8.14 -51.93 -0.42 1.07 16 LS Contribution 306.63 15.07 4.62 4.62 Total: -1.00 -37.30 306.63 -4.08 -41.39 By element: Atomic # 1 Polarization: 28.50 SS G_CDS: -5.58 Total: 22.92 kcal Atomic # 6 Polarization: 29.10 SS G_CDS: -3.15 Total: 25.95 kcal Atomic # 7 Polarization: -33.42 SS G_CDS: 0.99 Total: -32.43 kcal Atomic # 8 Polarization: -61.49 SS G_CDS: -0.96 Total: -62.45 kcal Total LS contribution 4.62 Total: 4.62 kcal Total: -37.30 -4.08 -41.39 kcal The number of atoms in the molecule is 37 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. REAL300013458597.mol2 38 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 50.907 kcal (2) G-P(sol) polarization free energy of solvation -37.303 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 13.604 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.084 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -41.387 kcal (6) G-S(sol) free energy of system = (1) + (5) 9.520 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 9.04 seconds