Wall clock time and date at job start Fri Jan 17 2020 01:28:42 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 1.21920 * 1 3 3 O 1.21921 * 120.00557 * 2 1 4 4 C 1.50707 * 119.99948 * 180.02562 * 2 1 3 5 5 C 1.53008 * 115.54844 * 25.57909 * 4 2 1 6 6 N 1.46900 * 109.47007 * 34.28423 * 5 4 2 7 7 H 1.00897 * 109.47169 * 59.99790 * 6 5 4 8 8 H 1.00907 * 109.46722 * 299.99452 * 6 5 4 9 9 C 1.46898 * 109.46971 * 179.97438 * 6 5 4 10 10 C 1.50697 * 109.47069 * 179.97438 * 9 6 5 11 11 C 1.37952 * 120.06539 * 260.00021 * 10 9 6 12 12 C 1.38388 * 120.12448 * 179.97438 * 11 10 9 13 13 C 1.38355 * 120.24608 * 359.97438 * 12 11 10 14 14 C 1.37995 * 120.11598 * 0.02562 * 13 12 11 15 15 C 1.39362 * 119.88281 * 359.97438 * 14 13 12 16 Xx 1.57003 * 120.12494 * 180.02562 * 15 14 13 17 16 O 1.42000 * 119.99910 * 179.97438 * 16 15 14 18 17 O 1.42001 * 119.99878 * 359.97419 * 16 15 14 19 18 C 1.52999 * 117.50194 * 171.25169 * 4 2 1 20 19 C 1.52997 * 117.51598 * 239.88303 * 4 2 1 21 20 H 1.08998 * 117.50553 * 0.02562 * 20 4 2 22 21 C 1.53004 * 117.49699 * 145.03042 * 20 4 2 23 22 F 1.39899 * 109.47329 * 59.99886 * 22 20 4 24 23 F 1.39904 * 109.46983 * 179.97438 * 22 20 4 25 24 F 1.39893 * 109.46967 * 299.99105 * 22 20 4 26 25 H 1.08994 * 109.47187 * 274.27656 * 5 4 2 27 26 H 1.09002 * 109.46512 * 154.27974 * 5 4 2 28 27 H 1.09005 * 109.47114 * 59.99803 * 9 6 5 29 28 H 1.08991 * 109.47019 * 299.99834 * 9 6 5 30 29 H 1.07995 * 119.93603 * 0.02562 * 11 10 9 31 30 H 1.08006 * 119.87907 * 179.97438 * 12 11 10 32 31 H 1.07999 * 119.93900 * 179.72547 * 13 12 11 33 32 H 1.08003 * 120.05650 * 179.97438 * 14 13 12 34 33 H 0.96696 * 113.99635 * 179.97438 * 17 16 15 35 34 H 0.96698 * 114.00023 * 179.97438 * 18 16 15 36 35 H 1.08997 * 117.50186 * 215.00257 * 19 4 2 37 36 H 1.09000 * 117.49540 * 359.97438 * 19 4 2 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 1.0558 0.0000 4 6 1.9727 -1.3052 -0.0006 5 6 1.2243 -2.4989 -0.5971 6 7 0.3748 -2.0406 -1.7045 7 1 0.9500 -1.6147 -2.4156 8 1 -0.2905 -1.3644 -1.3603 9 6 -0.3433 -3.1868 -2.2776 10 6 -1.2153 -2.7165 -3.4131 11 6 -2.5653 -2.5175 -3.2112 12 6 -3.3671 -2.0851 -4.2529 13 6 -2.8203 -1.8495 -5.5018 14 6 -1.4710 -2.0454 -5.7150 15 6 -0.6589 -2.4807 -4.6695 16 8 1.7022 -3.1479 -3.8383 17 8 1.4410 -2.4644 -6.1865 18 6 3.4876 -1.2463 -0.2070 19 6 2.9158 -1.5774 1.1730 20 1 2.9911 -0.8127 1.9461 21 6 3.0384 -3.0226 1.6602 22 9 3.5050 -3.8287 0.6163 23 9 3.9377 -3.0793 2.7303 24 9 1.7850 -3.4814 2.0792 25 1 0.6030 -2.9591 0.1712 26 1 1.9430 -3.2293 -0.9689 27 1 -0.9646 -3.6473 -1.5094 28 1 0.3756 -3.9168 -2.6493 29 1 -2.9971 -2.6986 -2.2380 30 1 -4.4237 -1.9309 -4.0905 31 1 -3.4514 -1.5165 -6.3125 32 1 -1.0452 -1.8616 -6.6904 33 1 2.6322 -3.2574 -4.0795 34 1 2.3926 -2.6293 -6.2345 35 1 3.9511 -2.0579 -0.7677 36 1 3.9392 -0.2636 -0.3427 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 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) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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 REAL300018687922.mol2 37 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 01:28:42 Heat of formation + Delta-G solvation = -33.047049 kcal Electronic energy + Delta-G solvation = -28525.282014 eV Core-core repulsion = 23720.707368 eV Total energy + Delta-G solvation = -4804.574646 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 306.114 amu Computer time = 1.23 seconds Orbital eigenvalues (eV) -51.17779 -48.70727 -48.61470 -42.52419 -41.09949 -39.25847 -37.42637 -34.64248 -34.01655 -33.56596 -32.92578 -32.75192 -29.68349 -27.91982 -27.15791 -24.68659 -24.27469 -23.43027 -22.74718 -20.46062 -20.21873 -19.48112 -19.38833 -18.93715 -18.30672 -17.98092 -17.47545 -17.19346 -16.64301 -16.46417 -16.16318 -15.65243 -15.50659 -15.48734 -15.41177 -15.35149 -15.12962 -15.07167 -14.87931 -14.79860 -14.74333 -14.45554 -14.19005 -14.07012 -13.86967 -13.60566 -13.44746 -12.65287 -12.03536 -11.78669 -11.50093 -11.41457 -11.37966 -11.33630 -10.36351 -9.80106 -9.66158 -9.32986 -6.75931 -3.61920 -1.36977 -1.07890 0.61730 1.35252 1.60756 1.83515 1.93651 2.17779 2.50831 2.63829 2.65869 2.76153 2.86132 2.93882 2.98273 2.99934 3.07047 3.20800 3.27563 3.51722 3.54710 3.60057 3.64723 3.69659 3.79979 3.93271 4.04531 4.09399 4.16911 4.21397 4.23357 4.38976 4.67401 4.75173 5.05742 6.03630 6.34215 8.36990 8.71638 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.682 6.682 2 C 0.521 3.479 3 O -0.635 6.635 4 C -0.207 4.207 5 C 0.045 3.955 6 N -0.489 5.489 7 H 0.428 0.572 8 H 0.433 0.567 9 C 0.045 3.955 10 C -0.131 4.131 11 C -0.054 4.054 12 C -0.103 4.103 13 C -0.048 4.048 14 C -0.110 4.110 15 C 0.321 3.679 16 O -0.723 6.723 17 O -0.601 6.601 18 C -0.117 4.117 19 C -0.187 4.187 20 H 0.157 0.843 21 C 0.480 3.520 22 F -0.183 7.183 23 F -0.172 7.172 24 F -0.180 7.180 25 H 0.127 0.873 26 H 0.124 0.876 27 H 0.138 0.862 28 H 0.164 0.836 29 H 0.177 0.823 30 H 0.168 0.832 31 H 0.175 0.825 32 H 0.181 0.819 33 H 0.342 0.658 34 H 0.350 0.650 35 H 0.112 0.888 36 H 0.132 0.868 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -9.356 -8.988 -9.042 15.814 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 -0.600 6.600 2 C 0.353 3.647 3 O -0.544 6.544 4 C -0.210 4.210 5 C -0.078 4.078 6 N 0.003 4.997 7 H 0.263 0.737 8 H 0.280 0.720 9 C -0.078 4.078 10 C -0.132 4.132 11 C -0.072 4.072 12 C -0.121 4.121 13 C -0.065 4.065 14 C -0.128 4.128 15 C 0.309 3.691 16 O -0.555 6.555 17 O -0.430 6.430 18 C -0.154 4.154 19 C -0.207 4.207 20 H 0.175 0.825 21 C 0.426 3.574 22 F -0.165 7.165 23 F -0.153 7.153 24 F -0.161 7.161 25 H 0.145 0.855 26 H 0.142 0.858 27 H 0.156 0.844 28 H 0.182 0.818 29 H 0.195 0.805 30 H 0.185 0.815 31 H 0.192 0.808 32 H 0.198 0.802 33 H 0.181 0.819 34 H 0.188 0.812 35 H 0.131 0.869 36 H 0.150 0.850 Dipole moment (debyes) X Y Z Total from point charges -10.941 -8.667 -8.677 16.435 hybrid contribution 2.388 -0.603 -0.261 2.477 sum -8.553 -9.271 -8.939 15.459 Atomic orbital electron populations 1.90534 1.16857 1.88707 1.63862 1.17337 0.85772 0.84264 0.77293 1.90830 1.73315 1.31830 1.58417 1.24021 0.95037 1.00951 1.01022 1.23040 0.96706 0.98407 0.89675 1.44495 1.19533 1.17939 1.17732 0.73736 0.72042 1.22472 0.98845 0.90680 0.95774 1.20209 0.93524 1.07055 0.92384 1.21604 0.87513 0.95992 1.02054 1.21890 1.02744 0.95635 0.91822 1.21653 0.89555 0.96183 0.99147 1.21907 0.90173 0.98756 1.01920 1.28930 0.46987 1.01293 0.91847 1.93118 1.27494 1.91531 1.43362 1.93437 1.27163 1.92581 1.29812 1.23369 0.93142 1.05692 0.93147 1.23373 1.08194 0.92765 0.96389 0.82522 1.19700 0.73728 0.88481 0.75453 1.93146 1.88882 1.76379 1.58092 1.93225 1.68155 1.96897 1.57056 1.93182 1.41812 1.90606 1.90525 0.85477 0.85814 0.84417 0.81844 0.80548 0.81471 0.80773 0.80182 0.81946 0.81236 0.86949 0.85032 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 24. 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 -0.68 -6.92 15.20 -20.23 -0.31 -7.23 16 2 C 0.52 4.88 7.21 36.01 0.26 5.14 16 3 O -0.63 -9.33 17.19 -20.23 -0.35 -9.68 16 4 C -0.21 -0.47 2.46 -155.66 -0.38 -0.85 16 5 C 0.04 -0.15 4.17 -3.82 -0.02 -0.17 16 6 N -0.49 2.74 1.33 -115.06 -0.15 2.59 16 7 H 0.43 -1.98 7.04 -39.29 -0.28 -2.26 16 8 H 0.43 -1.67 5.72 -39.29 -0.22 -1.89 16 9 C 0.04 -0.39 4.64 -4.98 -0.02 -0.41 16 10 C -0.13 1.09 5.38 -104.29 -0.56 0.53 16 11 C -0.05 0.55 9.66 -39.63 -0.38 0.17 16 12 C -0.10 1.08 10.04 -39.48 -0.40 0.68 16 13 C -0.05 0.46 10.03 -39.63 -0.40 0.07 16 14 C -0.11 0.79 9.75 -39.25 -0.38 0.40 16 15 C 0.32 -1.79 9.76 -38.72 -0.38 -2.17 16 16 O -0.72 1.62 12.35 -57.73 -0.71 0.91 16 17 O -0.60 -0.84 17.25 -57.73 -1.00 -1.83 16 18 C -0.12 -0.17 9.08 -26.73 -0.24 -0.41 16 19 C -0.19 -0.44 5.60 -90.62 -0.51 -0.95 16 20 H 0.16 0.58 8.14 -51.93 -0.42 0.16 16 21 C 0.48 0.64 2.90 37.16 0.11 0.75 16 22 F -0.18 -0.03 14.36 2.25 0.03 0.00 16 23 F -0.17 -0.51 17.32 2.25 0.04 -0.47 16 24 F -0.18 -0.23 15.73 2.25 0.04 -0.19 16 25 H 0.13 -0.58 6.92 -51.93 -0.36 -0.94 16 26 H 0.12 -0.62 6.68 -51.93 -0.35 -0.97 16 27 H 0.14 -1.65 8.00 -51.93 -0.42 -2.07 16 28 H 0.16 -1.24 5.78 -51.93 -0.30 -1.54 16 29 H 0.18 -2.25 8.03 -52.49 -0.42 -2.67 16 30 H 0.17 -2.08 8.06 -52.48 -0.42 -2.50 16 31 H 0.18 -2.09 8.06 -52.49 -0.42 -2.51 16 32 H 0.18 -1.22 7.77 -52.48 -0.41 -1.62 16 33 H 0.34 -0.86 8.90 45.56 0.41 -0.46 16 34 H 0.35 -0.28 8.90 45.56 0.41 0.12 16 35 H 0.11 -0.14 7.13 -51.93 -0.37 -0.51 16 36 H 0.13 0.44 7.69 -51.93 -0.40 0.04 16 LS Contribution 314.26 15.07 4.74 4.74 Total: 0.00 -23.05 314.26 -4.96 -28.00 By element: Atomic # 1 Polarization: -15.63 SS G_CDS: -3.98 Total: -19.61 kcal Atomic # 6 Polarization: 6.07 SS G_CDS: -3.30 Total: 2.77 kcal Atomic # 7 Polarization: 2.74 SS G_CDS: -0.15 Total: 2.59 kcal Atomic # 8 Polarization: -15.47 SS G_CDS: -2.36 Total: -17.83 kcal Atomic # 9 Polarization: -0.77 SS G_CDS: 0.11 Total: -0.66 kcal Total LS contribution 4.74 Total: 4.74 kcal Total: -23.05 -4.96 -28.00 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. REAL300018687922.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 -5.042 kcal (2) G-P(sol) polarization free energy of solvation -23.048 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -28.090 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.957 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -28.005 kcal (6) G-S(sol) free energy of system = (1) + (5) -33.047 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.23 seconds