Wall clock time and date at job start Thu Jan 16 2020 20:21:03 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 1.21551 * 1 3 3 N 1.34773 * 119.99670 * 2 1 4 4 C 1.46501 * 119.99977 * 359.97438 * 3 2 1 5 5 H 1.08998 * 113.55037 * 330.33504 * 4 3 2 6 6 C 1.57873 * 114.69223 * 195.52749 * 4 3 2 7 7 H 1.09002 * 121.07718 * 84.48455 * 6 4 3 8 8 C 1.55147 * 81.68013 * 205.82582 * 6 4 3 9 9 C 1.54876 * 81.98717 * 41.40314 * 8 6 4 10 10 H 1.09002 * 119.93233 * 198.57932 * 9 8 6 11 11 N 1.49814 * 103.53233 * 65.14802 * 9 8 6 12 12 C 1.34774 * 129.44452 * 135.95456 * 11 9 8 13 13 O 1.21592 * 119.99778 * 0.02562 * 12 11 9 14 14 C 1.47516 * 120.00028 * 180.02562 * 12 11 9 15 15 N 1.31167 * 122.57905 * 0.02562 * 14 12 11 16 16 S 1.56197 * 108.93727 * 180.02562 * 15 14 12 17 17 N 1.69343 * 97.39748 * 0.02562 * 16 15 14 18 18 C 1.30924 * 106.29851 * 359.72508 * 17 16 15 19 19 O 1.35794 * 123.73872 * 180.22111 * 18 17 16 20 20 C 1.49190 * 101.11050 * 315.93992 * 11 9 8 21 21 C 1.47855 * 120.00010 * 179.97438 * 2 1 3 22 22 C 1.39724 * 120.12364 * 180.02562 * 21 2 1 23 23 C 1.38063 * 120.22794 * 179.97438 * 22 21 2 24 24 C 1.38146 * 120.27172 * 0.02562 * 23 22 21 25 25 C 1.39598 * 119.89245 * 0.02562 * 24 23 22 26 26 C 1.38850 * 120.25582 * 359.73588 * 25 24 23 27 Xx 1.57052 * 106.89960 * 180.02562 * 25 24 23 28 27 O 1.41997 * 126.47612 * 180.02562 * 27 25 24 29 28 O 1.42093 * 107.04615 * 359.97438 * 27 25 24 30 29 C 1.42641 * 108.82222 * 0.02562 * 29 27 25 31 30 H 0.97001 * 120.00109 * 180.02562 * 3 2 1 32 31 H 1.09007 * 115.01719 * 288.10044 * 8 6 4 33 32 H 1.09003 * 113.88593 * 154.66083 * 8 6 4 34 33 H 1.09004 * 111.44797 * 117.65924 * 20 11 9 35 34 H 1.08998 * 111.44739 * 242.59424 * 20 11 9 36 35 H 1.08001 * 119.88313 * 359.97438 * 22 21 2 37 36 H 1.07999 * 119.86506 * 179.97438 * 23 22 21 38 37 H 1.08000 * 120.19752 * 180.27930 * 26 25 24 39 38 H 0.96701 * 113.99478 * 179.97438 * 28 27 25 40 39 H 1.09001 * 109.49803 * 240.01532 * 30 29 27 41 40 H 1.08995 * 109.50422 * 119.98966 * 30 29 27 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 1.2155 0.0000 0.0000 3 7 1.8893 1.1672 0.0000 4 6 1.1567 2.4359 -0.0006 5 1 0.1873 2.3788 -0.4955 6 6 2.0239 3.6980 -0.3845 7 1 2.1900 3.9707 -1.4267 8 6 0.9459 4.4174 0.4684 9 6 1.1403 3.1735 1.3705 10 1 0.3798 2.9107 2.1058 11 7 2.5527 3.3068 1.8518 12 6 3.0562 3.1277 3.0890 13 8 2.3215 2.8099 4.0042 14 6 4.4987 3.3171 3.3328 15 7 5.3365 3.6598 2.3835 16 16 6.7718 3.7701 2.9896 17 7 6.3679 3.3615 4.5826 18 6 5.0759 3.1498 4.5912 19 8 4.3761 2.8016 5.7017 20 6 3.2511 3.6912 0.5907 21 6 1.9548 -1.2805 0.0006 22 6 3.3520 -1.2835 0.0011 23 6 4.0445 -2.4779 0.0022 24 6 3.3617 -3.6788 0.0022 25 6 1.9657 -3.6853 0.0006 26 6 1.2605 -2.4892 0.0045 27 8 0.1806 -5.6722 0.0002 28 8 2.6987 -5.9780 0.0034 29 6 3.8303 -5.1097 0.0040 30 1 2.8593 1.1673 -0.0004 31 1 -0.0376 4.4885 0.0038 32 1 1.2858 5.3536 0.9113 33 1 3.7022 4.6803 0.6704 34 1 3.9884 2.9431 0.2995 35 1 3.8921 -0.3482 0.0007 36 1 5.1245 -2.4734 0.0022 37 1 0.1805 -2.4954 0.0078 38 1 0.1106 -6.6366 0.0009 39 1 4.4324 -5.2961 -0.8853 40 1 4.4307 -5.2950 0.8945 There are 67 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 67 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=WATER REAL300034168498.mol2 41 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 20:21:03 Heat of formation + Delta-G solvation = 89.862383 kcal Electronic energy + Delta-G solvation = -33312.610672 eV Core-core repulsion = 28456.455164 eV Total energy + Delta-G solvation = -4856.155508 eV No. of doubly occupied orbitals = 67 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 374.091 amu Computer time = 4.20 seconds Orbital eigenvalues (eV) -42.71040 -41.65582 -40.75357 -39.88464 -38.81570 -36.73919 -35.38455 -34.84774 -33.37653 -32.98884 -32.17898 -32.00856 -31.74545 -28.98437 -27.99070 -27.46336 -25.68409 -24.23707 -24.01061 -23.60273 -21.77089 -21.45310 -20.77380 -20.14982 -19.50329 -19.23431 -18.14676 -17.98851 -17.39195 -16.87008 -16.77262 -16.49213 -16.37947 -16.07647 -15.97381 -15.52191 -15.44448 -15.15135 -15.11791 -14.99422 -14.50269 -14.38465 -14.26263 -14.07598 -13.73503 -13.52631 -13.30172 -13.22429 -12.99738 -12.54815 -12.36156 -12.19277 -11.93834 -11.86139 -11.56801 -11.30984 -11.23483 -10.98229 -10.97666 -10.84379 -10.52901 -10.49962 -10.10121 -9.86064 -9.52482 -9.45729 -8.51996 -6.72060 -3.02976 -1.07735 -0.67458 -0.38406 0.78904 1.18399 1.35039 1.57951 1.64318 1.85386 2.05016 2.50629 2.55078 2.67024 3.04029 3.12552 3.17044 3.28877 3.30320 3.51016 3.54713 3.63845 3.81480 4.02633 4.10772 4.12242 4.21070 4.23161 4.26911 4.35888 4.52484 4.55463 4.59434 4.63702 4.75001 4.80979 4.89546 4.91571 4.92402 4.97124 5.10952 5.21320 5.28425 6.19410 6.25686 6.51688 6.84216 7.14038 7.16699 7.19895 Molecular weight = 374.09amu Principal moments of inertia in cm(-1) A = 0.009136 B = 0.003035 C = 0.002576 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 3064.046259 B = 9223.195455 C =10868.196809 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.563 6.563 2 C 0.558 3.442 3 N -0.686 5.686 4 C 0.122 3.878 5 H 0.152 0.848 6 C -0.091 4.091 7 H 0.177 0.823 8 C -0.144 4.144 9 C 0.062 3.938 10 H 0.087 0.913 11 N -0.606 5.606 12 C 0.621 3.379 13 O -0.568 6.568 14 C -0.078 4.078 15 N -0.452 5.452 16 S 0.522 5.478 17 N -0.647 5.647 18 C 0.354 3.646 19 O -0.738 6.738 20 C 0.116 3.884 21 C -0.080 4.080 22 C -0.056 4.056 23 C -0.016 4.016 24 C -0.082 4.082 25 C 0.271 3.729 26 C -0.088 4.088 27 O -1.004 7.004 28 O -0.407 6.407 29 C 0.079 3.921 30 H 0.415 0.585 31 H 0.132 0.868 32 H 0.075 0.925 33 H 0.089 0.911 34 H 0.098 0.902 35 H 0.200 0.800 36 H 0.251 0.749 37 H 0.150 0.850 38 H 0.279 0.721 39 H 0.251 0.749 40 H 0.241 0.759 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 11.774 2.874 -25.217 27.978 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 -0.442 6.442 2 C 0.345 3.655 3 N -0.337 5.337 4 C 0.017 3.983 5 H 0.170 0.830 6 C -0.109 4.109 7 H 0.195 0.805 8 C -0.182 4.182 9 C -0.042 4.042 10 H 0.106 0.894 11 N -0.342 5.342 12 C 0.407 3.593 13 O -0.445 6.445 14 C -0.266 4.266 15 N -0.302 5.302 16 S 0.562 5.438 17 N -0.521 5.521 18 C 0.138 3.862 19 O -0.651 6.651 20 C -0.004 4.004 21 C -0.084 4.084 22 C -0.073 4.073 23 C -0.033 4.033 24 C -0.083 4.083 25 C 0.260 3.740 26 C -0.107 4.107 27 O -0.820 6.820 28 O -0.349 6.349 29 C -0.003 4.003 30 H 0.254 0.746 31 H 0.150 0.850 32 H 0.094 0.906 33 H 0.107 0.893 34 H 0.116 0.884 35 H 0.217 0.783 36 H 0.267 0.733 37 H 0.167 0.833 38 H 0.107 0.893 39 H 0.264 0.736 40 H 0.254 0.746 Dipole moment (debyes) X Y Z Total from point charges 11.772 3.581 -24.882 27.759 hybrid contribution -2.747 -2.003 1.816 3.854 sum 9.026 1.578 -23.066 24.820 Atomic orbital electron populations 1.90855 1.14945 1.87666 1.50760 1.18076 0.86846 0.84127 0.76457 1.45622 1.11138 1.04426 1.72474 1.24795 0.98504 0.80173 0.94837 0.83042 1.25317 0.91916 0.92786 1.00919 0.80530 1.24040 1.01617 0.95898 0.96649 1.24413 0.83649 1.00606 0.95573 0.89432 1.49104 1.10007 1.67872 1.07193 1.16549 0.84630 0.76868 0.81295 1.90808 1.59909 1.49437 1.44359 1.22225 0.96217 1.16774 0.91383 1.72040 1.08014 1.15530 1.34587 1.81002 1.09680 1.56222 0.96932 1.77087 1.16871 1.41349 1.16753 1.21168 0.87001 0.86175 0.91850 1.93867 1.67671 1.68375 1.35185 1.23242 0.94925 1.02521 0.79752 1.19894 0.94695 0.88897 1.04908 1.22369 0.90492 1.02789 0.91698 1.21702 1.03921 0.84062 0.93570 1.23114 0.84557 1.01751 0.98901 1.29336 0.81868 0.52901 1.09932 1.21528 1.04735 0.87018 0.97399 1.93476 1.71621 1.16983 1.99882 1.95390 1.46392 1.64723 1.28387 1.23173 0.93681 0.82705 1.00727 0.74586 0.84997 0.90583 0.89309 0.88441 0.78329 0.73264 0.83262 0.89333 0.73603 0.74598 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 48. 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 -0.56 -16.90 16.05 -3.88 -0.06 -16.97 16 2 C 0.56 11.51 7.77 86.79 0.67 12.19 16 3 N -0.69 -10.02 5.17 -445.49 -2.30 -12.33 16 4 C 0.12 1.82 4.14 44.97 0.19 2.00 16 5 H 0.15 2.07 7.43 -2.39 -0.02 2.06 16 6 C -0.09 -0.79 6.35 -11.04 -0.07 -0.86 16 7 H 0.18 0.04 8.14 -2.39 -0.02 0.02 16 8 C -0.14 -1.99 7.49 29.29 0.22 -1.77 16 9 C 0.06 1.51 6.17 41.89 0.26 1.77 16 10 H 0.09 2.75 8.14 -2.39 -0.02 2.73 16 11 N -0.61 -18.10 3.25 -792.64 -2.58 -20.67 16 12 C 0.62 28.36 7.95 86.69 0.69 29.05 16 13 O -0.57 -32.96 16.26 13.48 0.22 -32.74 16 14 C -0.08 -3.67 6.66 41.98 0.28 -3.39 16 15 N -0.45 -15.65 9.11 -77.91 -0.71 -16.36 16 16 S 0.52 17.75 24.20 -56.49 -1.37 16.38 16 17 N -0.65 -33.76 12.18 -177.21 -2.16 -35.92 16 18 C 0.35 21.06 8.19 85.12 0.70 21.76 16 19 O -0.74 -54.70 17.64 -73.75 -1.30 -56.00 16 20 C 0.12 1.95 5.11 87.17 0.45 2.40 16 21 C -0.08 -1.25 5.87 -20.09 -0.12 -1.37 16 22 C -0.06 -0.21 9.54 22.59 0.22 0.01 16 23 C -0.02 0.03 10.02 22.21 0.22 0.26 16 24 C -0.08 -0.56 6.31 -19.60 -0.12 -0.69 16 25 C 0.27 6.34 10.26 22.74 0.23 6.57 16 26 C -0.09 -2.06 9.64 22.70 0.22 -1.84 16 27 O -1.00 -59.34 18.54 -128.57 -2.38 -61.72 16 28 O -0.41 -11.55 15.05 -128.57 -1.93 -13.49 16 29 C 0.08 0.37 7.74 71.20 0.55 0.93 16 30 H 0.42 3.61 5.55 -92.71 -0.51 3.10 16 31 H 0.13 1.13 7.92 -2.38 -0.02 1.11 16 32 H 0.08 1.27 8.09 -2.39 -0.02 1.25 16 33 H 0.09 1.58 7.94 -2.39 -0.02 1.57 16 34 H 0.10 1.23 7.24 -2.39 -0.02 1.22 16 35 H 0.20 -0.59 6.39 -2.91 -0.02 -0.61 16 36 H 0.25 -3.65 8.06 -2.91 -0.02 -3.67 16 37 H 0.15 4.59 7.65 -2.91 -0.02 4.57 16 38 H 0.28 15.88 9.30 -74.06 -0.69 15.19 16 39 H 0.25 -1.73 8.14 -2.39 -0.02 -1.75 16 40 H 0.24 -1.07 8.14 -2.39 -0.02 -1.09 16 Total: -1.00 -145.67 364.80 -11.44 -157.11 By element: Atomic # 1 Polarization: 27.13 SS G_CDS: -1.44 Total: 25.69 kcal Atomic # 6 Polarization: 62.44 SS G_CDS: 4.58 Total: 67.01 kcal Atomic # 7 Polarization: -77.53 SS G_CDS: -7.75 Total: -85.28 kcal Atomic # 8 Polarization: -175.45 SS G_CDS: -5.46 Total: -180.92 kcal Atomic # 16 Polarization: 17.75 SS G_CDS: -1.37 Total: 16.38 kcal Total: -145.67 -11.44 -157.11 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. REAL300034168498.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 246.968 kcal (2) G-P(sol) polarization free energy of solvation -145.666 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 101.302 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -11.439 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -157.105 kcal (6) G-S(sol) free energy of system = (1) + (5) 89.862 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.20 seconds