Wall clock time and date at job start Tue Jan 14 2020 11:03:57 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= -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 1.53005 * 1 3 3 C 1.50701 * 110.79705 * 2 1 4 4 O 1.21914 * 120.00395 * 273.29189 * 3 2 1 5 5 O 1.21929 * 119.99656 * 93.29341 * 3 2 1 6 6 C 1.54615 * 110.73913 * 123.28882 * 2 1 3 7 7 C 1.54009 * 105.04399 * 96.49121 * 6 2 1 8 8 N 1.47492 * 107.07931 * 358.69268 * 7 6 2 9 9 C 1.34773 * 127.03056 * 205.40733 * 8 7 6 10 10 O 1.21582 * 120.00332 * 180.02562 * 9 8 7 11 11 N 1.34782 * 120.00190 * 0.03003 * 9 8 7 12 12 C 1.39187 * 119.99912 * 175.44288 * 11 9 8 13 13 C 1.35157 * 120.01220 * 35.00215 * 12 11 9 14 14 C 1.40123 * 122.28089 * 179.71771 * 13 12 11 15 15 C 1.34674 * 122.50316 * 0.56543 * 14 13 12 16 16 C 1.47643 * 120.35345 * 359.72819 * 15 14 13 17 17 C 1.48117 * 117.50027 * 0.02562 * 16 15 14 18 18 N 1.32244 * 116.67188 * 179.97438 * 17 16 15 19 Xx 1.67116 * 100.50194 * 359.97438 * 18 17 16 20 19 N 1.32730 * 125.97031 * 179.97438 * 16 15 14 21 20 C 1.48115 * 105.93491 * 25.44829 * 8 7 6 22 21 H 1.09000 * 109.46826 * 296.70378 * 1 2 3 23 22 H 1.08992 * 109.47025 * 56.70876 * 1 2 3 24 23 H 1.08997 * 109.46649 * 176.71008 * 1 2 3 25 24 H 1.08995 * 110.33080 * 337.60011 * 6 2 1 26 25 H 1.08999 * 110.32729 * 215.37667 * 6 2 1 27 26 H 1.08997 * 109.91685 * 118.04901 * 7 6 2 28 27 H 1.08998 * 109.91534 * 239.14152 * 7 6 2 29 28 H 0.96997 * 119.99810 * 355.44381 * 11 9 8 30 29 H 1.08000 * 118.85838 * 359.97438 * 13 12 11 31 30 H 1.07996 * 118.74684 * 180.30102 * 14 13 12 32 31 H 1.07999 * 119.82538 * 179.75538 * 15 14 13 33 32 H 1.09006 * 110.66242 * 79.14894 * 21 8 7 34 33 H 1.08990 * 110.66039 * 202.26197 * 21 8 7 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 2.0651 1.4088 0.0000 4 8 2.2249 2.0003 -1.0540 5 8 2.3383 1.9571 1.0542 6 6 2.0776 -0.7936 1.2087 7 6 2.3764 -2.2014 0.6603 8 7 1.9872 -2.2038 -0.7623 9 6 1.6235 -3.2697 -1.5025 10 8 1.3262 -3.1245 -2.6725 11 7 1.5893 -4.4967 -0.9459 12 6 1.1235 -5.5822 -1.6822 13 6 1.3630 -5.6508 -3.0106 14 6 0.9215 -6.7238 -3.7962 15 6 0.2197 -7.7537 -3.2858 16 6 -0.1110 -7.7912 -1.8474 17 6 0.3565 -6.6635 -1.0086 18 7 0.0509 -6.7135 0.2771 19 7 -0.7938 -8.7468 -1.2291 20 6 2.0787 -0.7953 -1.2113 21 1 -0.3633 0.4618 0.9181 22 1 -0.3633 0.5640 -0.8590 23 1 -0.3632 -1.0260 -0.0590 24 1 1.3280 -0.8461 1.9982 25 1 2.9910 -0.3314 1.5828 26 1 3.4404 -2.4185 0.7544 27 1 1.7963 -2.9441 1.2081 28 1 1.8893 -4.6233 -0.0322 29 1 1.9175 -4.8529 -3.4822 30 1 1.1490 -6.7227 -4.8519 31 1 -0.1027 -8.5567 -3.9321 32 1 3.1146 -0.5225 -1.4131 33 1 1.4581 -0.6313 -2.0921 RHF calculation, no. of doubly occupied orbitals= 52 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 REAL300013458591.mol2 34 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 11:03:57 Heat of formation + Delta-G solvation = 61.725454 kcal Electronic energy + Delta-G solvation = -22528.787748 eV Core-core repulsion = 18901.722189 eV Total energy + Delta-G solvation = -3627.065559 eV No. of doubly occupied orbitals = 52 Molecular weight (most abundant/longest-lived isotopes) = 273.113 amu Computer time = 4.37 seconds Orbital eigenvalues (eV) -40.91561 -39.21467 -38.10912 -36.21153 -35.24708 -34.39254 -32.49940 -32.33927 -31.50216 -29.19194 -28.77871 -26.35401 -25.55843 -23.56377 -21.65658 -21.30343 -20.93085 -19.59428 -18.42712 -17.44514 -16.63412 -16.20143 -15.95109 -15.75265 -15.22630 -14.42536 -14.21482 -13.94816 -13.82308 -13.61380 -13.32818 -13.23530 -12.74317 -12.53370 -12.43140 -12.24743 -12.10967 -11.62246 -11.49873 -11.31936 -11.15813 -10.99774 -10.28839 -10.14841 -10.10201 -9.95851 -8.58690 -8.27129 -8.08242 -7.70319 -7.58546 -7.09048 -1.95366 -0.52481 1.36914 1.63504 2.24196 2.89166 3.21480 3.45496 3.77731 4.10958 4.26678 4.70871 4.81313 4.98808 5.15263 5.22054 5.25460 5.41718 5.57854 5.59791 5.68101 5.82940 5.87692 6.00869 6.07263 6.15892 6.19993 6.26470 6.32835 6.40116 6.47004 6.57388 6.59483 6.75487 6.86267 6.97035 7.07391 7.80268 8.34041 10.46686 10.85970 Molecular weight = 273.11amu Principal moments of inertia in cm(-1) A = 0.035998 B = 0.004640 C = 0.004342 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 777.643084 B = 6033.424214 C = 6447.553994 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.114 4.114 2 C -0.143 4.143 3 C 0.511 3.489 4 O -0.690 6.690 5 O -0.690 6.690 6 C -0.106 4.106 7 C 0.095 3.905 8 N -0.624 5.624 9 C 0.722 3.278 10 O -0.566 6.566 11 N -0.669 5.669 12 C 0.229 3.771 13 C -0.129 4.129 14 C -0.020 4.020 15 C -0.112 4.112 16 C 0.186 3.814 17 C 0.152 3.848 18 N -0.362 5.362 19 N -0.313 5.313 20 C 0.153 3.847 21 H 0.053 0.947 22 H 0.054 0.946 23 H 0.040 0.960 24 H 0.070 0.930 25 H 0.085 0.915 26 H 0.068 0.932 27 H 0.063 0.937 28 H 0.412 0.588 29 H 0.168 0.832 30 H 0.153 0.847 31 H 0.164 0.836 32 H 0.076 0.924 33 H 0.085 0.915 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.319 -20.139 -6.535 21.175 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 -0.171 4.171 2 C -0.147 4.147 3 C 0.345 3.655 4 O -0.606 6.606 5 O -0.606 6.606 6 C -0.144 4.144 7 C -0.028 4.028 8 N -0.360 5.360 9 C 0.425 3.575 10 O -0.442 6.442 11 N -0.315 5.315 12 C 0.124 3.876 13 C -0.157 4.157 14 C -0.044 4.044 15 C -0.138 4.138 16 C -0.045 4.045 17 C -0.083 4.083 18 N -0.118 5.118 19 N -0.070 5.070 20 C 0.032 3.968 21 H 0.072 0.928 22 H 0.073 0.927 23 H 0.059 0.941 24 H 0.088 0.912 25 H 0.104 0.896 26 H 0.086 0.914 27 H 0.081 0.919 28 H 0.249 0.751 29 H 0.185 0.815 30 H 0.170 0.830 31 H 0.181 0.819 32 H 0.094 0.906 33 H 0.104 0.896 Dipole moment (debyes) X Y Z Total from point charges -1.557 -20.752 -5.113 21.429 hybrid contribution 0.190 -0.156 0.067 0.254 sum -1.367 -20.908 -5.046 21.552 Atomic orbital electron populations 1.21460 0.94027 0.99888 1.01727 1.23074 0.96775 1.01854 0.92950 1.17781 0.77432 0.83930 0.86392 1.90653 1.64213 1.67888 1.37837 1.90639 1.61896 1.70137 1.37892 1.22333 1.02736 0.91545 0.97790 1.22284 0.99569 1.00022 0.80973 1.48217 1.68447 1.07587 1.11721 1.15239 0.78726 0.78901 0.84591 1.90913 1.55437 1.83623 1.14249 1.42561 1.65076 1.05467 1.18418 1.17459 0.93268 0.85836 0.91051 1.21010 1.02644 0.99795 0.92220 1.20925 0.91877 0.90621 1.00947 1.21739 1.06234 1.02557 0.83245 1.26292 0.90918 0.94070 0.93186 1.25220 0.95628 0.94458 0.93021 1.87842 1.13978 1.03633 1.06384 1.87964 1.12948 0.96656 1.09392 1.22371 1.01717 0.74612 0.98131 0.92807 0.92653 0.94140 0.91163 0.89629 0.91387 0.91866 0.75090 0.81460 0.82966 0.81887 0.90616 0.89616 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 66. 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 -0.11 -2.40 8.47 37.16 0.31 -2.09 16 2 C -0.14 -3.31 0.91 -153.78 -0.14 -3.45 16 3 C 0.51 15.71 6.74 36.01 0.24 15.95 16 4 O -0.69 -23.44 17.47 -20.22 -0.35 -23.79 16 5 O -0.69 -23.27 17.01 -20.23 -0.34 -23.62 16 6 C -0.11 -2.03 5.77 -25.36 -0.15 -2.18 16 7 C 0.09 1.41 6.62 -2.97 -0.02 1.39 16 8 N -0.62 -10.54 3.19 -175.47 -0.56 -11.10 16 9 C 0.72 11.44 8.35 -86.92 -0.73 10.71 16 10 O -0.57 -10.10 13.94 5.29 0.07 -10.03 16 11 N -0.67 -8.41 5.30 -12.63 -0.07 -8.47 16 12 C 0.23 2.63 6.51 -81.29 -0.53 2.10 16 13 C -0.13 -1.21 8.55 -39.97 -0.34 -1.56 16 14 C -0.02 -0.12 9.83 -40.14 -0.39 -0.51 16 15 C -0.11 -0.72 10.27 -37.01 -0.38 -1.10 16 16 C 0.19 2.01 7.36 -79.59 -0.59 1.43 16 17 C 0.15 1.88 7.34 -79.31 -0.58 1.30 16 18 N -0.36 -5.34 19.00 35.14 0.67 -4.68 16 19 N -0.31 -4.09 19.04 34.97 0.67 -3.43 16 20 C 0.15 3.19 5.58 -2.13 -0.01 3.18 16 21 H 0.05 1.12 8.14 -51.93 -0.42 0.70 16 22 H 0.05 1.20 8.14 -51.93 -0.42 0.78 16 23 H 0.04 0.76 8.07 -51.93 -0.42 0.34 16 24 H 0.07 1.26 7.86 -51.93 -0.41 0.86 16 25 H 0.09 1.78 7.45 -51.93 -0.39 1.39 16 26 H 0.07 0.88 8.14 -51.93 -0.42 0.46 16 27 H 0.06 0.79 7.38 -51.93 -0.38 0.40 16 28 H 0.41 4.57 7.45 -40.82 -0.30 4.27 16 29 H 0.17 1.77 6.03 -52.49 -0.32 1.46 16 30 H 0.15 0.37 8.06 -52.49 -0.42 -0.06 16 31 H 0.16 0.56 8.06 -52.49 -0.42 0.14 16 32 H 0.08 1.64 8.04 -51.93 -0.42 1.22 16 33 H 0.09 1.87 7.76 -51.93 -0.40 1.47 16 LS Contribution 287.84 15.07 4.34 4.34 Total: -1.00 -38.15 287.84 -4.03 -42.18 By element: Atomic # 1 Polarization: 18.58 SS G_CDS: -5.15 Total: 13.43 kcal Atomic # 6 Polarization: 28.47 SS G_CDS: -3.30 Total: 25.17 kcal Atomic # 7 Polarization: -28.39 SS G_CDS: 0.71 Total: -27.68 kcal Atomic # 8 Polarization: -56.81 SS G_CDS: -0.62 Total: -57.44 kcal Total LS contribution 4.34 Total: 4.34 kcal Total: -38.15 -4.03 -42.18 kcal The number of atoms in the molecule is 33 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. REAL300013458591.mol2 34 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 103.908 kcal (2) G-P(sol) polarization free energy of solvation -38.151 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 65.757 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.031 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -42.183 kcal (6) G-S(sol) free energy of system = (1) + (5) 61.725 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.38 seconds